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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv1665_ImMe2iPr2BClHNH2BArF3_cmpd_4
_database_code_depnum_ccdc_archive 'CCDC 1514191'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 B2 Cl F18 N3'
_chemical_formula_weight         893.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.3790(6)
_cell_length_b                   22.2822(12)
_cell_length_c                   16.4411(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.567(4)
_cell_angle_gamma                90
_cell_volume                     3974.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9221
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      73.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    1.910
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_T_max  0.8573
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            27726
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.447
_diffrn_reflns_theta_max         74.204
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8048
_reflns_number_gt                6920
_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    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0860P)²+7.9803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8048
_refine_ls_number_parameters     546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cl Cl 0.69234(7) 0.48813(4) 0.50090(5) 0.0432(2) Uani 1 1 d . . . . .
F21 F 0.1789(3) 0.78409(14) 0.6952(2) 0.0936(10) Uani 1 1 d . . . . .
F22 F 0.3241(4) 0.84120(14) 0.6951(4) 0.1352(18) Uani 1 1 d . . . . .
F23 F 0.3503(4) 0.7706(2) 0.7858(3) 0.1410(19) Uani 1 1 d . . . . .
F24 F 0.2759(3) 0.6790(2) 0.36015(18) 0.1036(12) Uani 1 1 d . . . . .
F25 F 0.1205(3) 0.67037(15) 0.40135(17) 0.0823(9) Uani 1 1 d . . . . .
F26 F 0.1833(5) 0.75601(15) 0.3800(3) 0.163(2) Uani 1 1 d . . . . .
F31 F 0.4563(3) 0.41053(10) 0.69400(18) 0.0696(7) Uani 1 1 d . . . . .
F32 F 0.4072(3) 0.41083(12) 0.80941(17) 0.0771(8) Uani 1 1 d . . . . .
F33 F 0.2977(2) 0.45902(12) 0.70002(18) 0.0702(7) Uani 1 1 d . . . . .
F34 F 0.7693(3) 0.60877(17) 0.99201(17) 0.0947(11) Uani 1 1 d . . . . .
F35 F 0.5913(3) 0.62101(18) 0.9982(2) 0.1036(11) Uani 1 1 d . . . . .
F36 F 0.6724(4) 0.53603(15) 1.02529(17) 0.1170(15) Uani 1 1 d . . . . .
F41 F 1.0705(3) 0.75869(16) 0.8811(2) 0.1155(14) Uani 1 1 d . . . . .
F42 F 1.1223(3) 0.68747(19) 0.8199(2) 0.1134(13) Uani 1 1 d . . . . .
F43 F 1.0126(4) 0.6700(3) 0.8955(3) 0.168(3) Uani 1 1 d . . . . .
F44 F 0.6599(3) 0.84808(12) 0.56379(19) 0.0809(9) Uani 1 1 d . . . . .
F45 F 0.8198(3) 0.88246(12) 0.6486(3) 0.1106(14) Uani 1 1 d . . . . .
F46 F 0.8314(5) 0.83163(18) 0.5427(3) 0.165(2) Uani 1 1 d . . . . .
N1 N 0.9315(2) 0.57949(11) 0.60624(16) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.9310(2) 0.53161(12) 0.72058(17) 0.0370(6) Uani 1 1 d . . . . .
N3 N 0.6209(2) 0.58719(11) 0.58136(16) 0.0312(5) Uani 1 1 d . . . . .
H3NA H 0.548(4) 0.5708(16) 0.557(2) 0.037(9) Uiso 1 1 d . . . . .
H3NB H 0.642(3) 0.6091(16) 0.544(2) 0.035(9) Uiso 1 1 d . . . . .
C1 C 0.8577(3) 0.54950(13) 0.64311(19) 0.0324(6) Uani 1 1 d . . . . .
C2 C 1.0519(3) 0.58016(15) 0.6603(2) 0.0401(7) Uani 1 1 d . . . . .
C3 C 1.0521(3) 0.55003(16) 0.7321(2) 0.0417(7) Uani 1 1 d . . . . .
C4 C 0.8870(3) 0.60640(15) 0.5195(2) 0.0381(7) Uani 1 1 d . . . . .
H4 H 0.7957 0.6002 0.4988 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9084(4) 0.67382(16) 0.5216(3) 0.0523(9) Uani 1 1 d . . . . .
H5A H 0.8781 0.6900 0.4635 0.063 Uiso 1 1 calc R U . . .
H5B H 0.8642 0.6929 0.5575 0.063 Uiso 1 1 calc R U . . .
H5C H 0.9968 0.6821 0.5451 0.063 Uiso 1 1 calc R U . . .
C6 C 0.9404(3) 0.57401(16) 0.4566(2) 0.0456(8) Uani 1 1 d . . . . .
H6A H 0.9093 0.5928 0.4003 0.055 Uiso 1 1 calc R U . . .
H6B H 1.0305 0.5767 0.4766 0.055 Uiso 1 1 calc R U . . .
H6C H 0.9156 0.5317 0.4526 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8890(4) 0.49084(17) 0.7787(2) 0.0481(8) Uani 1 1 d . . . . .
H7 H 0.7968 0.4917 0.7591 0.058 Uiso 1 1 calc R U . . .
C8 C 0.9296(5) 0.5107(2) 0.8714(3) 0.0632(11) Uani 1 1 d . . . . .
H8A H 0.8990 0.4821 0.9056 0.076 Uiso 1 1 calc R U . . .
H8B H 1.0198 0.5121 0.8925 0.076 Uiso 1 1 calc R U . . .
H8C H 0.8961 0.5507 0.8759 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9266(7) 0.4276(2) 0.7666(4) 0.0926(19) Uani 1 1 d . . . . .
H9A H 0.8994 0.4007 0.8044 0.111 Uiso 1 1 calc R U . . .
H9B H 0.8884 0.4155 0.7071 0.111 Uiso 1 1 calc R U . . .
H9C H 1.0165 0.4255 0.7802 0.111 Uiso 1 1 calc R U . . .
C10 C 1.1593(3) 0.6097(2) 0.6426(3) 0.0566(10) Uani 1 1 d . . . . .
H10A H 1.1629 0.5975 0.5861 0.068 Uiso 1 1 calc R U . . .
H10B H 1.2355 0.5976 0.6860 0.068 Uiso 1 1 calc R U . . .
H10C H 1.1501 0.6534 0.6441 0.068 Uiso 1 1 calc R U . . .
C11 C 1.1587(4) 0.5385(2) 0.8096(3) 0.0605(10) Uani 1 1 d . . . . .
H11A H 1.1636 0.4955 0.8226 0.073 Uiso 1 1 calc R U . . .
H11B H 1.1475 0.5609 0.8580 0.073 Uiso 1 1 calc R U . . .
H11C H 1.2351 0.5515 0.7990 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4739(3) 0.66892(13) 0.6170(2) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.4368(3) 0.70688(14) 0.6728(2) 0.0380(7) Uani 1 1 d . . . . .
H22 H 0.4833 0.7073 0.7315 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3343(3) 0.74387(15) 0.6449(3) 0.0453(8) Uani 1 1 d . . . . .
C24 C 0.2632(3) 0.74383(15) 0.5596(3) 0.0495(9) Uani 1 1 d . . . . .
H24 H 0.1929 0.7691 0.5403 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2968(3) 0.70642(15) 0.5040(2) 0.0441(8) Uani 1 1 d . . . . .
C26 C 0.4005(3) 0.66933(14) 0.5320(2) 0.0371(7) Uani 1 1 d . . . . .
H26 H 0.4213 0.6438 0.4922 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2973(4) 0.7841(2) 0.7051(4) 0.0672(13) Uani 1 1 d . . . . .
C28 C 0.2188(4) 0.70395(19) 0.4123(3) 0.0554(10) Uani 1 1 d . . . . .
C31 C 0.5854(3) 0.58925(12) 0.73271(19) 0.0303(6) Uani 1 1 d . . . . .
C32 C 0.5115(3) 0.53771(13) 0.7120(2) 0.0325(6) Uani 1 1 d . . . . .
H32 H 0.4739 0.5282 0.6536 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4913(3) 0.50019(14) 0.7737(2) 0.0363(7) Uani 1 1 d . . . . .
C34 C 0.5402(3) 0.51336(15) 0.8597(2) 0.0407(7) Uani 1 1 d . . . . .
H34 H 0.5264 0.4878 0.9021 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6100(3) 0.56508(15) 0.8815(2) 0.0403(7) Uani 1 1 d . . . . .
C36 C 0.6314(3) 0.60248(13) 0.8195(2) 0.0355(6) Uani 1 1 d . . . . .
H36 H 0.6786 0.6380 0.8368 0.043 Uiso 1 1 calc R U . . .
C37 C 0.4136(3) 0.44534(16) 0.7453(2) 0.0459(8) Uani 1 1 d . . . . .
C38 C 0.6615(4) 0.58190(19) 0.9736(2) 0.0569(10) Uani 1 1 d . . . . .
C41 C 0.7148(3) 0.68010(13) 0.68031(19) 0.0310(6) Uani 1 1 d . . . . .
C42 C 0.8251(3) 0.67291(14) 0.7457(2) 0.0353(6) Uani 1 1 d . . . . .
H42 H 0.8392 0.6364 0.7771 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9155(3) 0.71747(16) 0.7668(2) 0.0414(7) Uani 1 1 d . . . . .
C44 C 0.9004(3) 0.77033(15) 0.7204(2) 0.0423(7) Uani 1 1 d . . . . .
H44 H 0.9622 0.8005 0.7341 0.051 Uiso 1 1 calc R U . . .
C45 C 0.7940(3) 0.77808(14) 0.6542(2) 0.0400(7) Uani 1 1 d . . . . .
C46 C 0.7017(3) 0.73419(14) 0.6340(2) 0.0362(6) Uani 1 1 d . . . . .
H46 H 0.6288 0.7410 0.5881 0.043 Uiso 1 1 calc R U . . .
C47 C 1.0277(4) 0.7090(2) 0.8420(3) 0.0589(10) Uani 1 1 d . . . . .
C48 C 0.7772(4) 0.83405(18) 0.6007(3) 0.0604(11) Uani 1 1 d . . . . .
B1 B 0.7137(3) 0.53230(15) 0.6037(2) 0.0331(7) Uani 1 1 d . . . . .
H1B H 0.680(3) 0.5030(15) 0.644(2) 0.032(8) Uiso 1 1 d . . . . .
B2 B 0.6018(3) 0.63124(14) 0.6557(2) 0.0297(6) 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
Cl B1 1.906(4) . ?
F21 C27 1.307(5) . ?
F22 C27 1.329(6) . ?
F23 C27 1.317(7) . ?
F24 C28 1.343(5) . ?
F25 C28 1.312(5) . ?
F26 C28 1.289(5) . ?
F31 C37 1.340(4) . ?
F32 C37 1.325(4) . ?
F33 C37 1.339(4) . ?
F34 C38 1.316(5) . ?
F35 C38 1.325(5) . ?
F36 C38 1.311(5) . ?
F41 C47 1.299(5) . ?
F42 C47 1.325(6) . ?
F43 C47 1.284(5) . ?
F44 C48 1.326(5) . ?
F45 C48 1.337(5) . ?
F46 C48 1.284(6) . ?
N1 C1 1.351(4) . ?
N1 C2 1.390(4) . ?
N1 C4 1.489(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.394(4) . ?
N2 C7 1.498(4) . ?
N3 B1 1.585(4) . ?
N3 B2 1.632(4) . ?
C1 B1 1.616(5) . ?
C2 C3 1.358(5) . ?
C2 C10 1.492(5) . ?
C3 C11 1.492(5) . ?
C4 C5 1.521(5) . ?
C4 C6 1.529(4) . ?
C7 C9 1.503(6) . ?
C7 C8 1.519(6) . ?
C21 C26 1.396(5) . ?
C21 C22 1.403(4) . ?
C21 B2 1.634(4) . ?
C22 C23 1.388(5) . ?
C23 C24 1.392(6) . ?
C23 C27 1.487(5) . ?
C24 C25 1.375(5) . ?
C25 C26 1.399(5) . ?
C25 C28 1.501(5) . ?
C31 C36 1.395(4) . ?
C31 C32 1.403(4) . ?
C31 B2 1.630(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.386(5) . ?
C33 C37 1.498(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.394(4) . ?
C35 C38 1.497(5) . ?
C41 C42 1.394(4) . ?
C41 C46 1.409(4) . ?
C41 B2 1.639(4) . ?
C42 C43 1.396(4) . ?
C43 C44 1.385(5) . ?
C43 C47 1.498(5) . ?
C44 C45 1.373(5) . ?
C45 C46 1.400(4) . ?
C45 C48 1.504(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 110.2(3) . . ?
C1 N1 C4 123.5(3) . . ?
C2 N1 C4 126.4(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C7 123.6(3) . . ?
C3 N2 C7 125.8(3) . . ?
B1 N3 B2 121.4(2) . . ?
N1 C1 N2 106.1(3) . . ?
N1 C1 B1 129.0(3) . . ?
N2 C1 B1 124.7(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 C10 126.9(3) . . ?
N1 C2 C10 126.0(3) . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 C11 127.9(3) . . ?
N2 C3 C11 125.5(3) . . ?
N1 C4 C5 111.7(3) . . ?
N1 C4 C6 111.6(3) . . ?
C5 C4 C6 112.8(3) . . ?
N2 C7 C9 109.0(3) . . ?
N2 C7 C8 113.9(3) . . ?
C9 C7 C8 113.2(4) . . ?
C26 C21 C22 116.3(3) . . ?
C26 C21 B2 125.9(3) . . ?
C22 C21 B2 117.6(3) . . ?
C23 C22 C21 122.0(3) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 C27 121.1(4) . . ?
C24 C23 C27 118.3(3) . . ?
C25 C24 C23 118.5(3) . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 C28 119.4(3) . . ?
C26 C25 C28 119.6(3) . . ?
C21 C26 C25 121.6(3) . . ?
F21 C27 F23 105.4(5) . . ?
F21 C27 F22 104.6(4) . . ?
F23 C27 F22 107.0(5) . . ?
F21 C27 C23 113.9(4) . . ?
F23 C27 C23 113.3(4) . . ?
F22 C27 C23 111.9(4) . . ?
F26 C28 F25 108.0(4) . . ?
F26 C28 F24 105.1(4) . . ?
F25 C28 F24 103.4(4) . . ?
F26 C28 C25 113.4(4) . . ?
F25 C28 C25 112.4(3) . . ?
F24 C28 C25 113.7(3) . . ?
C36 C31 C32 115.7(3) . . ?
C36 C31 B2 125.3(3) . . ?
C32 C31 B2 118.8(3) . . ?
C33 C32 C31 122.4(3) . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 C37 118.5(3) . . ?
C34 C33 C37 120.6(3) . . ?
C35 C34 C33 117.6(3) . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 C38 119.3(3) . . ?
C36 C35 C38 119.2(3) . . ?
C35 C36 C31 121.8(3) . . ?
F32 C37 F33 107.0(3) . . ?
F32 C37 F31 106.4(3) . . ?
F33 C37 F31 105.4(3) . . ?
F32 C37 C33 113.2(3) . . ?
F33 C37 C33 112.2(3) . . ?
F31 C37 C33 112.1(3) . . ?
F36 C38 F34 107.8(4) . . ?
F36 C38 F35 105.2(4) . . ?
F34 C38 F35 103.7(4) . . ?
F36 C38 C35 113.1(3) . . ?
F34 C38 C35 113.6(3) . . ?
F35 C38 C35 112.6(4) . . ?
C42 C41 C46 116.0(3) . . ?
C42 C41 B2 124.8(3) . . ?
C46 C41 B2 119.2(3) . . ?
C41 C42 C43 122.3(3) . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 C47 119.7(3) . . ?
C42 C43 C47 119.7(3) . . ?
C45 C44 C43 118.5(3) . . ?
C44 C45 C46 121.3(3) . . ?
C44 C45 C48 119.6(3) . . ?
C46 C45 C48 119.1(3) . . ?
C45 C46 C41 121.4(3) . . ?
F43 C47 F41 110.2(5) . . ?
F43 C47 F42 103.3(5) . . ?
F41 C47 F42 103.3(4) . . ?
F43 C47 C43 113.2(3) . . ?
F41 C47 C43 113.5(4) . . ?
F42 C47 C43 112.3(4) . . ?
F46 C48 F44 108.2(5) . . ?
F46 C48 F45 107.5(4) . . ?
F44 C48 F45 102.4(4) . . ?
F46 C48 C45 113.2(4) . . ?
F44 C48 C45 113.3(3) . . ?
F45 C48 C45 111.4(4) . . ?
N3 B1 C1 115.7(3) . . ?
N3 B1 Cl 107.2(2) . . ?
C1 B1 Cl 108.7(2) . . ?
C31 B2 N3 108.0(2) . . ?
C31 B2 C21 107.4(2) . . ?
N3 B2 C21 108.8(2) . . ?
C31 B2 C41 117.0(3) . . ?
N3 B2 C41 108.2(2) . . ?
C21 B2 C41 107.2(2) . . ?

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
C2 N1 C1 N2 0.5(3) . . . . ?
C4 N1 C1 N2 179.5(3) . . . . ?
C2 N1 C1 B1 -175.0(3) . . . . ?
C4 N1 C1 B1 4.0(5) . . . . ?
C3 N2 C1 N1 -0.6(3) . . . . ?
C7 N2 C1 N1 -172.8(3) . . . . ?
C3 N2 C1 B1 175.1(3) . . . . ?
C7 N2 C1 B1 2.9(4) . . . . ?
C1 N1 C2 C3 -0.2(4) . . . . ?
C4 N1 C2 C3 -179.2(3) . . . . ?
C1 N1 C2 C10 -179.0(3) . . . . ?
C4 N1 C2 C10 2.0(5) . . . . ?
N1 C2 C3 N2 -0.2(4) . . . . ?
C10 C2 C3 N2 178.6(3) . . . . ?
N1 C2 C3 C11 -179.8(3) . . . . ?
C10 C2 C3 C11 -0.9(6) . . . . ?
C1 N2 C3 C2 0.5(4) . . . . ?
C7 N2 C3 C2 172.5(3) . . . . ?
C1 N2 C3 C11 -179.9(3) . . . . ?
C7 N2 C3 C11 -7.9(5) . . . . ?
C1 N1 C4 C5 120.3(3) . . . . ?
C2 N1 C4 C5 -60.8(4) . . . . ?
C1 N1 C4 C6 -112.3(3) . . . . ?
C2 N1 C4 C6 66.6(4) . . . . ?
C1 N2 C7 C9 96.5(5) . . . . ?
C3 N2 C7 C9 -74.5(5) . . . . ?
C1 N2 C7 C8 -136.0(3) . . . . ?
C3 N2 C7 C8 52.9(5) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
B2 C21 C22 C23 175.4(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C27 -179.5(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C27 C23 C24 C25 -179.7(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C23 C24 C25 C28 177.8(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
B2 C21 C26 C25 -175.5(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C28 C25 C26 C21 -178.3(3) . . . . ?
C22 C23 C27 F21 -135.9(4) . . . . ?
C24 C23 C27 F21 43.7(6) . . . . ?
C22 C23 C27 F23 -15.4(6) . . . . ?
C24 C23 C27 F23 164.2(4) . . . . ?
C22 C23 C27 F22 105.7(5) . . . . ?
C24 C23 C27 F22 -74.7(5) . . . . ?
C24 C25 C28 F26 43.3(6) . . . . ?
C26 C25 C28 F26 -138.6(5) . . . . ?
C24 C25 C28 F25 -79.5(4) . . . . ?
C26 C25 C28 F25 98.6(4) . . . . ?
C24 C25 C28 F24 163.4(3) . . . . ?
C26 C25 C28 F24 -18.5(5) . . . . ?
C36 C31 C32 C33 -3.8(4) . . . . ?
B2 C31 C32 C33 -179.0(3) . . . . ?
C31 C32 C33 C34 2.5(5) . . . . ?
C31 C32 C33 C37 -178.4(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C37 C33 C34 C35 -179.3(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C34 C35 C38 178.3(3) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
C38 C35 C36 C31 -179.8(3) . . . . ?
C32 C31 C36 C35 3.1(4) . . . . ?
B2 C31 C36 C35 177.9(3) . . . . ?
C32 C33 C37 F32 175.8(3) . . . . ?
C34 C33 C37 F32 -5.1(5) . . . . ?
C32 C33 C37 F33 -62.9(4) . . . . ?
C34 C33 C37 F33 116.2(4) . . . . ?
C32 C33 C37 F31 55.4(4) . . . . ?
C34 C33 C37 F31 -125.5(3) . . . . ?
C34 C35 C38 F36 23.0(6) . . . . ?
C36 C35 C38 F36 -158.2(4) . . . . ?
C34 C35 C38 F34 146.3(4) . . . . ?
C36 C35 C38 F34 -34.9(5) . . . . ?
C34 C35 C38 F35 -96.2(4) . . . . ?
C36 C35 C38 F35 82.6(4) . . . . ?
C46 C41 C42 C43 2.5(4) . . . . ?
B2 C41 C42 C43 -176.5(3) . . . . ?
C41 C42 C43 C44 -2.5(5) . . . . ?
C41 C42 C43 C47 175.3(3) . . . . ?
C42 C43 C44 C45 0.8(5) . . . . ?
C47 C43 C44 C45 -177.0(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C43 C44 C45 C48 -177.8(3) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C48 C45 C46 C41 177.9(3) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
B2 C41 C46 C45 178.1(3) . . . . ?
C44 C43 C47 F43 157.4(5) . . . . ?
C42 C43 C47 F43 -20.5(6) . . . . ?
C44 C43 C47 F41 30.7(6) . . . . ?
C42 C43 C47 F41 -147.1(4) . . . . ?
C44 C43 C47 F42 -86.1(5) . . . . ?
C42 C43 C47 F42 96.1(4) . . . . ?
C44 C45 C48 F46 81.6(6) . . . . ?
C46 C45 C48 F46 -96.9(5) . . . . ?
C44 C45 C48 F44 -154.7(4) . . . . ?
C46 C45 C48 F44 26.8(5) . . . . ?
C44 C45 C48 F45 -39.8(5) . . . . ?
C46 C45 C48 F45 141.7(4) . . . . ?
B2 N3 B1 C1 -65.3(3) . . . . ?
B2 N3 B1 Cl 173.2(2) . . . . ?
N1 C1 B1 N3 -64.8(4) . . . . ?
N2 C1 B1 N3 120.5(3) . . . . ?
N1 C1 B1 Cl 55.8(4) . . . . ?
N2 C1 B1 Cl -118.9(3) . . . . ?
C36 C31 B2 N3 143.1(3) . . . . ?
C32 C31 B2 N3 -42.2(3) . . . . ?
C36 C31 B2 C21 -99.7(3) . . . . ?
C32 C31 B2 C21 75.0(3) . . . . ?
C36 C31 B2 C41 20.8(4) . . . . ?
C32 C31 B2 C41 -164.5(2) . . . . ?
B1 N3 B2 C31 -46.5(3) . . . . ?
B1 N3 B2 C21 -162.8(2) . . . . ?
B1 N3 B2 C41 81.1(3) . . . . ?
C26 C21 B2 C31 -124.0(3) . . . . ?
C22 C21 B2 C31 59.5(3) . . . . ?
C26 C21 B2 N3 -7.3(4) . . . . ?
C22 C21 B2 N3 176.2(2) . . . . ?
C26 C21 B2 C41 109.4(3) . . . . ?
C22 C21 B2 C41 -67.0(3) . . . . ?
C42 C41 B2 C31 29.4(4) . . . . ?
C46 C41 B2 C31 -149.6(3) . . . . ?
C42 C41 B2 N3 -92.8(3) . . . . ?
C46 C41 B2 N3 88.2(3) . . . . ?
C42 C41 B2 C21 150.1(3) . . . . ?
C46 C41 B2 C21 -29.0(3) . . . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_riv1652_ImMe2iPr2_2BHNHBArF3_cmpd_6
_database_code_depnum_ccdc_archive 'CCDC 1514193'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H51 B2 F18 N5'
_chemical_formula_weight         1037.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   12.9360(4)
_cell_length_b                   18.7832(6)
_cell_length_c                   41.0326(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.5442(15)
_cell_angle_gamma                90
_cell_volume                     9938.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      72.14

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.133
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7916
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            34208
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         4.158
_diffrn_reflns_theta_max         72.384
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9814
_reflns_number_gt                8438
_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    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0543P)²+11.5528P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000110(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9814
_refine_ls_number_parameters     741
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.005
_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
F41 F 0.86576(15) 0.64949(10) 0.51169(3) 0.0861(6) Uani 1 1 d . . . . .
F42 F 1.01354(12) 0.68458(12) 0.50096(4) 0.0905(6) Uani 1 1 d . . . . .
F43 F 0.91358(19) 0.75261(9) 0.52454(4) 0.1026(7) Uani 1 1 d . . . . .
F44 F 0.77076(11) 0.93994(7) 0.44359(3) 0.0593(3) Uani 1 1 d . . . . .
F45 F 0.80072(11) 0.92088(6) 0.39377(3) 0.0539(3) Uani 1 1 d . . . . .
F46 F 0.92745(11) 0.93321(7) 0.43032(5) 0.0743(5) Uani 1 1 d . . . . .
F51A F 0.8057(10) 0.8565(5) 0.2916(3) 0.093(3) Uani 0.5 1 d D U P A 1
F52A F 0.7033(4) 0.7819(3) 0.27012(12) 0.0955(14) Uani 0.5 1 d D U P A 1
F53A F 0.8514(6) 0.7954(3) 0.25230(11) 0.1036(17) Uani 0.5 1 d D U P A 1
F51B F 0.7709(7) 0.7679(3) 0.25556(14) 0.130(2) Uani 0.5 1 d D U P B 2
F52B F 0.9085(4) 0.8234(3) 0.26720(16) 0.128(2) Uani 0.5 1 d D U P B 2
F53B F 0.7782(11) 0.8457(6) 0.2928(3) 0.103(3) Uani 0.5 1 d D U P B 2
F54A F 1.13619(16) 0.60567(16) 0.34366(6) 0.0985(7) Uani 0.85 1 d D U P C 1
F55A F 1.05638(18) 0.54323(13) 0.30672(12) 0.1318(14) Uani 0.85 1 d D U P C 1
F56A F 1.12987(18) 0.63885(14) 0.29451(7) 0.1016(8) Uani 0.85 1 d D U P C 1
F54B F 1.0704(15) 0.5683(10) 0.2906(4) 0.104(5) Uiso 0.15 1 d D . P D 2
F55B F 1.1613(9) 0.6386(6) 0.3148(3) 0.068(3) Uiso 0.15 1 d D . P D 2
F56B F 1.1011(9) 0.5556(6) 0.3397(3) 0.066(3) Uiso 0.15 1 d D . P D 2
F61 F 0.36341(14) 0.70091(8) 0.43598(4) 0.0804(5) Uani 1 1 d . . . . .
F62 F 0.44362(13) 0.60779(12) 0.45115(4) 0.0955(6) Uani 1 1 d . . . . .
F63 F 0.31018(14) 0.60105(12) 0.41851(5) 0.1018(7) Uani 1 1 d . . . . .
F64A F 0.3351(5) 0.6891(7) 0.3023(3) 0.127(3) Uani 0.5 1 d D U P E 1
F65A F 0.4286(9) 0.6044(4) 0.28947(16) 0.150(3) Uani 0.5 1 d D U P E 1
F66A F 0.4810(4) 0.7100(4) 0.28621(11) 0.1138(19) Uani 0.5 1 d D U P E 1
F64B F 0.3655(9) 0.7086(7) 0.3006(3) 0.174(5) Uani 0.5 1 d D U P F 2
F65B F 0.3525(5) 0.5981(5) 0.30202(15) 0.151(3) Uani 0.5 1 d D U P F 2
F66B F 0.4822(4) 0.6419(7) 0.28413(11) 0.146(3) Uani 0.5 1 d D U P F 2
N1 N 0.66070(12) 0.37299(8) 0.39401(4) 0.0401(4) Uani 1 1 d . . . . .
N2 N 0.71306(13) 0.42908(8) 0.43798(4) 0.0400(4) Uani 1 1 d . . . . .
N3 N 0.79196(12) 0.47013(9) 0.32030(4) 0.0397(4) Uani 1 1 d . . . . .
N4 N 0.89609(12) 0.43210(9) 0.36037(4) 0.0430(4) Uani 1 1 d . . . . .
N5 N 0.77917(11) 0.56930(7) 0.39645(3) 0.0307(3) Uani 1 1 d . . . . .
H5N H 0.8486(18) 0.5631(12) 0.4037(5) 0.044(6) Uiso 1 1 d . . . . .
C1 C 0.70245(14) 0.43573(9) 0.40508(4) 0.0351(4) Uani 1 1 d . . . . .
C2 C 0.64695(16) 0.32693(10) 0.41993(6) 0.0466(5) Uani 1 1 d . . . . .
C3 C 0.67949(17) 0.36197(11) 0.44751(5) 0.0471(5) Uani 1 1 d . . . . .
C4 C 0.62559(16) 0.36065(11) 0.35934(5) 0.0466(5) Uani 1 1 d . . . . .
H4 H 0.6429 0.4050 0.3474 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6845(2) 0.30072(14) 0.34413(7) 0.0683(7) Uani 1 1 d . . . . .
H5A H 0.6584 0.2947 0.3212 0.082 Uiso 1 1 calc R U . . .
H5B H 0.7585 0.3124 0.3453 0.082 Uiso 1 1 calc R U . . .
H5C H 0.6745 0.2564 0.3561 0.082 Uiso 1 1 calc R U . . .
C6 C 0.5092(2) 0.35303(17) 0.35466(7) 0.0697(7) Uani 1 1 d . . . . .
H6A H 0.4883 0.3449 0.3315 0.084 Uiso 1 1 calc R U . . .
H6B H 0.4873 0.3126 0.3675 0.084 Uiso 1 1 calc R U . . .
H6C H 0.4764 0.3967 0.3619 0.084 Uiso 1 1 calc R U . . .
C7 C 0.74553(18) 0.48890(11) 0.46011(5) 0.0471(5) Uani 1 1 d . . . . .
H7 H 0.7622 0.5296 0.4457 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8442(2) 0.47262(15) 0.48138(7) 0.0692(7) Uani 1 1 d . . . . .
H8A H 0.8624 0.5135 0.4955 0.083 Uiso 1 1 calc R U . . .
H8B H 0.8331 0.4307 0.4949 0.083 Uiso 1 1 calc R U . . .
H8C H 0.9007 0.4630 0.4674 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6572(2) 0.51345(14) 0.47934(6) 0.0656(7) Uani 1 1 d . . . . .
H9A H 0.6807 0.5529 0.4937 0.079 Uiso 1 1 calc R U . . .
H9B H 0.5994 0.5295 0.4642 0.079 Uiso 1 1 calc R U . . .
H9C H 0.6341 0.4739 0.4926 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6046(2) 0.25263(12) 0.41697(7) 0.0610(6) Uani 1 1 d . . . . .
H10A H 0.6082 0.2303 0.4386 0.073 Uiso 1 1 calc R U . . .
H10B H 0.6457 0.2248 0.4025 0.073 Uiso 1 1 calc R U . . .
H10C H 0.5322 0.2543 0.4079 0.073 Uiso 1 1 calc R U . . .
C11 C 0.6836(2) 0.33605(15) 0.48192(7) 0.0707(7) Uani 1 1 d . . . . .
H11A H 0.6527 0.2884 0.4824 0.085 Uiso 1 1 calc R U . . .
H11B H 0.6447 0.3687 0.4950 0.085 Uiso 1 1 calc R U . . .
H11C H 0.7559 0.3339 0.4910 0.085 Uiso 1 1 calc R U . . .
C21 C 0.80625(13) 0.46831(9) 0.35336(4) 0.0339(4) Uani 1 1 d . . . . .
C22 C 0.87178(17) 0.43337(12) 0.30657(6) 0.0524(5) Uani 1 1 d . . . . .
C23 C 0.93680(18) 0.41007(12) 0.33143(6) 0.0554(6) Uani 1 1 d . . . . .
C24 C 0.70581(16) 0.50930(13) 0.30203(5) 0.0492(5) Uani 1 1 d . . . . .
H24 H 0.6687 0.5360 0.3187 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7440(2) 0.56431(14) 0.27879(5) 0.0597(6) Uani 1 1 d . . . . .
H25A H 0.6845 0.5885 0.2674 0.072 Uiso 1 1 calc R U . . .
H25B H 0.7875 0.5993 0.2912 0.072 Uiso 1 1 calc R U . . .
H25C H 0.7847 0.5407 0.2628 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6259(2) 0.46041(19) 0.28430(7) 0.0793(9) Uani 1 1 d . . . . .
H26A H 0.5714 0.4892 0.2728 0.095 Uiso 1 1 calc R U . . .
H26B H 0.6598 0.4311 0.2685 0.095 Uiso 1 1 calc R U . . .
H26C H 0.5953 0.4296 0.3002 0.095 Uiso 1 1 calc R U . . .
C27 C 0.94146(17) 0.42139(12) 0.39412(6) 0.0520(5) Uani 1 1 d . . . . .
H27 H 0.8932 0.4450 0.4086 0.062 Uiso 1 1 calc R U . . .
C28 C 1.0448(2) 0.45862(19) 0.40048(8) 0.0811(9) Uani 1 1 d . . . . .
H28A H 1.0720 0.4501 0.4231 0.097 Uiso 1 1 calc R U . . .
H28B H 1.0938 0.4400 0.3855 0.097 Uiso 1 1 calc R U . . .
H28C H 1.0356 0.5099 0.3969 0.097 Uiso 1 1 calc R U . . .
C29 C 0.9445(3) 0.34302(15) 0.40375(9) 0.0822(9) Uani 1 1 d . . . . .
H29A H 0.9751 0.3382 0.4263 0.099 Uiso 1 1 calc R U . . .
H29B H 0.8738 0.3238 0.4022 0.099 Uiso 1 1 calc R U . . .
H29C H 0.9865 0.3166 0.3890 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8798(2) 0.42411(18) 0.27060(7) 0.0776(9) Uani 1 1 d . . . . .
H30A H 0.9223 0.3822 0.2668 0.093 Uiso 1 1 calc R U . . .
H30B H 0.9120 0.4664 0.2618 0.093 Uiso 1 1 calc R U . . .
H30C H 0.8103 0.4177 0.2597 0.093 Uiso 1 1 calc R U . . .
C31 C 1.0363(2) 0.36886(18) 0.32982(9) 0.0880(10) Uani 1 1 d . . . . .
H31A H 1.0433 0.3538 0.3072 0.106 Uiso 1 1 calc R U . . .
H31B H 1.0349 0.3268 0.3439 0.106 Uiso 1 1 calc R U . . .
H31C H 1.0951 0.3991 0.3373 0.106 Uiso 1 1 calc R U . . .
C41 C 0.79856(13) 0.70359(9) 0.41313(4) 0.0309(3) Uani 1 1 d . . . . .
C42 C 0.83725(13) 0.68235(9) 0.44432(4) 0.0339(4) Uani 1 1 d . . . . .
H42 H 0.8394 0.6330 0.4494 0.041 Uiso 1 1 calc R U . . .
C43 C 0.87293(14) 0.73102(10) 0.46843(4) 0.0368(4) Uani 1 1 d . . . . .
C44 C 0.87224(14) 0.80319(10) 0.46209(5) 0.0386(4) Uani 1 1 d . . . . .
H44 H 0.8975 0.8363 0.4783 0.046 Uiso 1 1 calc R U . . .
C45 C 0.83361(14) 0.82604(9) 0.43135(5) 0.0359(4) Uani 1 1 d . . . . .
C46 C 0.79732(13) 0.77733(9) 0.40761(4) 0.0336(4) Uani 1 1 d . . . . .
H46 H 0.7707 0.7946 0.3869 0.040 Uiso 1 1 calc R U . . .
C47 C 0.91614(17) 0.70463(11) 0.50106(5) 0.0459(5) Uani 1 1 d . . . . .
C48 C 0.83307(15) 0.90434(10) 0.42468(5) 0.0433(4) Uani 1 1 d . . . . .
C51 C 0.82503(14) 0.66713(9) 0.35240(4) 0.0329(4) Uani 1 1 d . . . . .
C52 C 0.79735(16) 0.72160(10) 0.33008(4) 0.0408(4) Uani 1 1 d . . . . .
H52 H 0.7370 0.7489 0.3330 0.049 Uiso 1 1 calc R U . . .
C53 C 0.8551(2) 0.73718(11) 0.30367(5) 0.0507(5) Uani 1 1 d . . . . .
C54 C 0.9454(2) 0.70111(12) 0.29909(5) 0.0542(6) Uani 1 1 d . . . . .
H54 H 0.9850 0.7121 0.2812 0.065 Uiso 1 1 calc R U . . .
C55 C 0.97685(16) 0.64856(11) 0.32118(5) 0.0464(5) Uani 1 1 d . . . . .
C56 C 0.91722(14) 0.63156(10) 0.34699(5) 0.0373(4) Uani 1 1 d . . . . .
H56 H 0.9401 0.5943 0.3615 0.045 Uiso 1 1 calc R U . . .
C57A C 0.8027(6) 0.7926(5) 0.27875(19) 0.058(2) Uani 0.5 1 d D U P A 1
C57B C 0.8313(7) 0.7924(6) 0.2808(2) 0.070(3) Uani 0.5 1 d D U P B 2
C58A C 1.0742(2) 0.60801(18) 0.31661(8) 0.0580(18) Uani 0.85 1 d D U P C 1
C58B C 1.0724(14) 0.6051(10) 0.3180(4) 0.102(19) Uiso 0.15 1 d D . P D 2
C61 C 0.63297(13) 0.65395(9) 0.37624(4) 0.0321(4) Uani 1 1 d . . . . .
C62 C 0.56875(14) 0.64908(9) 0.40204(4) 0.0341(4) Uani 1 1 d . . . . .
H62 H 0.5997 0.6481 0.4238 0.041 Uiso 1 1 calc R U . . .
C63 C 0.46125(15) 0.64557(10) 0.39697(5) 0.0408(4) Uani 1 1 d . . . . .
C64 C 0.41309(16) 0.64918(13) 0.36559(6) 0.0533(5) Uani 1 1 d . . . . .
H64 H 0.3397 0.6472 0.3620 0.064 Uiso 1 1 calc R U . . .
C65 C 0.47446(16) 0.65571(14) 0.33980(5) 0.0552(6) Uani 1 1 d . . . . .
C66 C 0.58220(15) 0.65714(11) 0.34513(5) 0.0421(4) Uani 1 1 d . . . . .
H66 H 0.6225 0.6604 0.3268 0.051 Uiso 1 1 calc R U . . .
C67 C 0.39573(16) 0.63916(12) 0.42521(6) 0.0489(5) Uani 1 1 d . . . . .
C68A C 0.4308(7) 0.6661(4) 0.3040(3) 0.070(2) Uani 0.5 1 d D U P E 1
C68B C 0.4197(8) 0.6500(6) 0.3074(3) 0.101(3) Uani 0.5 1 d D U P F 2
B1 B 0.73182(15) 0.50318(10) 0.38039(5) 0.0309(4) Uani 1 1 d . . . . .
H1B H 0.6526(17) 0.5135(12) 0.3660(5) 0.046(6) Uiso 1 1 d . . . . .
B2 B 0.75920(14) 0.64592(10) 0.38422(4) 0.0289(4) 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
F41 C47 1.316(3) . ?
F42 C47 1.315(3) . ?
F43 C47 1.321(2) . ?
F44 C48 1.341(2) . ?
F45 C48 1.340(2) . ?
F46 C48 1.339(2) . ?
F51A C57A 1.312(8) . ?
F52A C57A 1.321(8) . ?
F53A C57A 1.299(7) . ?
F51B C57B 1.328(8) . ?
F52B C57B 1.318(8) . ?
F53B C57B 1.332(9) . ?
F54A C58A 1.318(4) . ?
F55A C58A 1.298(3) . ?
F56A C58A 1.335(4) . ?
F54B C58B 1.320(10) . ?
F55B C58B 1.327(10) . ?
F56B C58B 1.319(10) . ?
F61 C67 1.321(3) . ?
F62 C67 1.326(3) . ?
F63 C67 1.328(3) . ?
F64A C68A 1.308(8) . ?
F65A C68A 1.303(8) . ?
F66A C68A 1.308(8) . ?
F64B C68B 1.324(9) . ?
F65B C68B 1.313(9) . ?
F66B C68B 1.308(8) . ?
N1 C1 1.359(2) . ?
N1 C2 1.393(3) . ?
N1 C4 1.477(3) . ?
N2 C1 1.352(2) . ?
N2 C3 1.399(2) . ?
N2 C7 1.484(3) . ?
N3 C21 1.355(2) . ?
N3 C22 1.397(3) . ?
N3 C24 1.487(3) . ?
N4 C21 1.358(2) . ?
N4 C23 1.399(3) . ?
N4 C27 1.474(3) . ?
N5 B1 1.512(2) . ?
N5 B2 1.539(2) . ?
C1 B1 1.684(3) . ?
C2 C3 1.347(3) . ?
C2 C10 1.501(3) . ?
C3 C11 1.491(3) . ?
C4 C6 1.510(3) . ?
C4 C5 1.520(3) . ?
C7 C9 1.512(3) . ?
C7 C8 1.519(3) . ?
C21 B1 1.660(2) . ?
C22 C23 1.343(4) . ?
C22 C30 1.498(3) . ?
C23 C31 1.507(3) . ?
C24 C25 1.515(3) . ?
C24 C26 1.524(3) . ?
C27 C28 1.513(4) . ?
C27 C29 1.524(3) . ?
C41 C42 1.395(2) . ?
C41 C46 1.403(2) . ?
C41 B2 1.657(2) . ?
C42 C43 1.398(2) . ?
C43 C44 1.380(3) . ?
C43 C47 1.494(3) . ?
C44 C45 1.387(3) . ?
C45 C46 1.390(2) . ?
C45 C48 1.496(3) . ?
C51 C56 1.400(3) . ?
C51 C52 1.401(3) . ?
C51 B2 1.663(2) . ?
C52 C53 1.395(3) . ?
C53 C54 1.377(4) . ?
C53 C57B 1.416(13) . ?
C53 C57A 1.574(10) . ?
C54 C55 1.379(3) . ?
C55 C56 1.396(3) . ?
C55 C58A 1.496(4) . ?
C55 C58B 1.50(2) . ?
C61 C66 1.390(2) . ?
C61 C62 1.400(2) . ?
C61 B2 1.647(2) . ?
C62 C63 1.391(3) . ?
C63 C64 1.387(3) . ?
C63 C67 1.494(3) . ?
C64 C65 1.378(3) . ?
C65 C66 1.394(3) . ?
C65 C68B 1.460(12) . ?
C65 C68A 1.542(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 110.75(17) . . ?
C1 N1 C4 122.80(16) . . ?
C2 N1 C4 126.15(17) . . ?
C1 N2 C3 110.68(17) . . ?
C1 N2 C7 122.84(15) . . ?
C3 N2 C7 126.17(17) . . ?
C21 N3 C22 110.16(18) . . ?
C21 N3 C24 123.65(15) . . ?
C22 N3 C24 126.12(17) . . ?
C21 N4 C23 109.97(18) . . ?
C21 N4 C27 122.54(16) . . ?
C23 N4 C27 127.46(18) . . ?
B1 N5 B2 125.03(14) . . ?
N2 C1 N1 105.06(15) . . ?
N2 C1 B1 131.32(16) . . ?
N1 C1 B1 123.61(16) . . ?
C3 C2 N1 106.72(17) . . ?
C3 C2 C10 127.6(2) . . ?
N1 C2 C10 125.7(2) . . ?
C2 C3 N2 106.78(18) . . ?
C2 C3 C11 128.4(2) . . ?
N2 C3 C11 124.8(2) . . ?
N1 C4 C6 111.39(18) . . ?
N1 C4 C5 112.7(2) . . ?
C6 C4 C5 113.9(2) . . ?
N2 C7 C9 111.17(19) . . ?
N2 C7 C8 112.53(19) . . ?
C9 C7 C8 113.4(2) . . ?
N3 C21 N4 105.75(16) . . ?
N3 C21 B1 128.22(16) . . ?
N4 C21 B1 126.03(16) . . ?
C23 C22 N3 107.05(19) . . ?
C23 C22 C30 128.5(2) . . ?
N3 C22 C30 124.4(2) . . ?
C22 C23 N4 107.05(18) . . ?
C22 C23 C31 128.3(2) . . ?
N4 C23 C31 124.7(3) . . ?
N3 C24 C25 112.69(18) . . ?
N3 C24 C26 113.3(2) . . ?
C25 C24 C26 110.67(19) . . ?
N4 C27 C28 112.3(2) . . ?
N4 C27 C29 112.1(2) . . ?
C28 C27 C29 113.4(2) . . ?
C42 C41 C46 115.41(15) . . ?
C42 C41 B2 122.51(15) . . ?
C46 C41 B2 122.07(15) . . ?
C41 C42 C43 122.44(17) . . ?
C44 C43 C42 120.78(17) . . ?
C44 C43 C47 119.43(16) . . ?
C42 C43 C47 119.75(17) . . ?
C43 C44 C45 118.15(16) . . ?
C44 C45 C46 120.70(17) . . ?
C44 C45 C48 117.81(16) . . ?
C46 C45 C48 121.49(17) . . ?
C45 C46 C41 122.51(17) . . ?
F42 C47 F41 106.0(2) . . ?
F42 C47 F43 106.1(2) . . ?
F41 C47 F43 104.69(19) . . ?
F42 C47 C43 112.49(17) . . ?
F41 C47 C43 113.45(17) . . ?
F43 C47 C43 113.43(18) . . ?
F46 C48 F45 106.35(18) . . ?
F46 C48 F44 106.26(17) . . ?
F45 C48 F44 105.96(16) . . ?
F46 C48 C45 112.06(16) . . ?
F45 C48 C45 113.42(16) . . ?
F44 C48 C45 112.26(17) . . ?
C56 C51 C52 114.94(17) . . ?
C56 C51 B2 120.39(15) . . ?
C52 C51 B2 124.63(16) . . ?
C53 C52 C51 122.44(19) . . ?
C54 C53 C52 121.0(2) . . ?
C54 C53 C57B 114.3(4) . . ?
C52 C53 C57B 124.5(4) . . ?
C54 C53 C57A 124.3(3) . . ?
C52 C53 C57A 114.4(3) . . ?
C53 C54 C55 118.13(19) . . ?
C54 C55 C56 120.7(2) . . ?
C54 C55 C58A 119.3(2) . . ?
C56 C55 C58A 120.0(2) . . ?
C54 C55 C58B 122.4(6) . . ?
C56 C55 C58B 116.8(6) . . ?
C55 C56 C51 122.69(18) . . ?
F53A C57A F51A 107.4(9) . . ?
F53A C57A F52A 108.0(7) . . ?
F51A C57A F52A 104.1(8) . . ?
F53A C57A C53 110.9(6) . . ?
F51A C57A C53 110.3(8) . . ?
F52A C57A C53 115.7(6) . . ?
F52B C57B F51B 104.0(8) . . ?
F52B C57B F53B 104.7(10) . . ?
F51B C57B F53B 105.1(10) . . ?
F52B C57B C53 118.2(8) . . ?
F51B C57B C53 110.3(8) . . ?
F53B C57B C53 113.3(9) . . ?
F55A C58A F54A 108.3(4) . . ?
F55A C58A F56A 106.6(3) . . ?
F54A C58A F56A 105.2(3) . . ?
F55A C58A C55 112.7(2) . . ?
F54A C58A C55 111.9(2) . . ?
F56A C58A C55 111.7(3) . . ?
F56B C58B F54B 101.1(16) . . ?
F56B C58B F55B 101.6(14) . . ?
F54B C58B F55B 97.0(16) . . ?
F56B C58B C55 121.1(14) . . ?
F54B C58B C55 113.5(14) . . ?
F55B C58B C55 118.6(14) . . ?
C66 C61 C62 115.60(16) . . ?
C66 C61 B2 125.14(16) . . ?
C62 C61 B2 118.83(15) . . ?
C63 C62 C61 122.41(17) . . ?
C64 C63 C62 120.45(18) . . ?
C64 C63 C67 118.91(18) . . ?
C62 C63 C67 120.63(18) . . ?
C65 C64 C63 118.27(19) . . ?
C64 C65 C66 120.74(19) . . ?
C64 C65 C68B 115.2(4) . . ?
C66 C65 C68B 123.5(4) . . ?
C64 C65 C68A 123.5(4) . . ?
C66 C65 C68A 115.7(4) . . ?
C61 C66 C65 122.48(19) . . ?
F61 C67 F62 105.2(2) . . ?
F61 C67 F63 105.18(19) . . ?
F62 C67 F63 104.8(2) . . ?
F61 C67 C63 113.77(18) . . ?
F62 C67 C63 113.62(17) . . ?
F63 C67 C63 113.4(2) . . ?
F65A C68A F64A 106.4(11) . . ?
F65A C68A F66A 107.3(8) . . ?
F64A C68A F66A 105.7(8) . . ?
F65A C68A C65 108.5(7) . . ?
F64A C68A C65 111.5(8) . . ?
F66A C68A C65 116.9(7) . . ?
F66B C68B F65B 103.4(9) . . ?
F66B C68B F64B 106.8(12) . . ?
F65B C68B F64B 104.4(11) . . ?
F66B C68B C65 113.0(8) . . ?
F65B C68B C65 118.4(9) . . ?
F64B C68B C65 110.0(9) . . ?
N5 B1 C21 112.26(14) . . ?
N5 B1 C1 117.28(14) . . ?
C21 B1 C1 105.99(13) . . ?
N5 B2 C61 106.77(13) . . ?
N5 B2 C41 110.12(13) . . ?
C61 B2 C41 109.04(13) . . ?
N5 B2 C51 113.38(14) . . ?
C61 B2 C51 112.54(14) . . ?
C41 B2 C51 104.96(13) . . ?

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
C3 N2 C1 N1 0.9(2) . . . . ?
C7 N2 C1 N1 -173.14(17) . . . . ?
C3 N2 C1 B1 -178.79(17) . . . . ?
C7 N2 C1 B1 7.2(3) . . . . ?
C2 N1 C1 N2 -1.0(2) . . . . ?
C4 N1 C1 N2 173.04(16) . . . . ?
C2 N1 C1 B1 178.71(16) . . . . ?
C4 N1 C1 B1 -7.3(3) . . . . ?
C1 N1 C2 C3 0.7(2) . . . . ?
C4 N1 C2 C3 -173.04(18) . . . . ?
C1 N1 C2 C10 -178.85(19) . . . . ?
C4 N1 C2 C10 7.4(3) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
C10 C2 C3 N2 179.4(2) . . . . ?
N1 C2 C3 C11 -178.5(2) . . . . ?
C10 C2 C3 C11 1.1(4) . . . . ?
C1 N2 C3 C2 -0.4(2) . . . . ?
C7 N2 C3 C2 173.32(19) . . . . ?
C1 N2 C3 C11 178.0(2) . . . . ?
C7 N2 C3 C11 -8.3(3) . . . . ?
C1 N1 C4 C6 -112.0(2) . . . . ?
C2 N1 C4 C6 61.1(3) . . . . ?
C1 N1 C4 C5 118.6(2) . . . . ?
C2 N1 C4 C5 -68.3(2) . . . . ?
C1 N2 C7 C9 110.6(2) . . . . ?
C3 N2 C7 C9 -62.4(3) . . . . ?
C1 N2 C7 C8 -120.9(2) . . . . ?
C3 N2 C7 C8 66.0(3) . . . . ?
C22 N3 C21 N4 1.5(2) . . . . ?
C24 N3 C21 N4 -175.62(17) . . . . ?
C22 N3 C21 B1 -179.09(17) . . . . ?
C24 N3 C21 B1 3.8(3) . . . . ?
C23 N4 C21 N3 -1.2(2) . . . . ?
C27 N4 C21 N3 177.14(17) . . . . ?
C23 N4 C21 B1 179.40(17) . . . . ?
C27 N4 C21 B1 -2.3(3) . . . . ?
C21 N3 C22 C23 -1.3(2) . . . . ?
C24 N3 C22 C23 175.75(19) . . . . ?
C21 N3 C22 C30 179.3(2) . . . . ?
C24 N3 C22 C30 -3.7(3) . . . . ?
N3 C22 C23 N4 0.5(2) . . . . ?
C30 C22 C23 N4 179.9(2) . . . . ?
N3 C22 C23 C31 -178.7(3) . . . . ?
C30 C22 C23 C31 0.7(4) . . . . ?
C21 N4 C23 C22 0.4(2) . . . . ?
C27 N4 C23 C22 -177.8(2) . . . . ?
C21 N4 C23 C31 179.6(2) . . . . ?
C27 N4 C23 C31 1.4(4) . . . . ?
C21 N3 C24 C25 122.1(2) . . . . ?
C22 N3 C24 C25 -54.5(3) . . . . ?
C21 N3 C24 C26 -111.3(2) . . . . ?
C22 N3 C24 C26 72.1(3) . . . . ?
C21 N4 C27 C28 -115.1(2) . . . . ?
C23 N4 C27 C28 62.9(3) . . . . ?
C21 N4 C27 C29 115.9(2) . . . . ?
C23 N4 C27 C29 -66.1(3) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?
B2 C41 C42 C43 178.31(16) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C41 C42 C43 C47 -178.32(17) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C47 C43 C44 C45 178.69(18) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C43 C44 C45 C48 179.96(17) . . . . ?
C44 C45 C46 C41 -0.6(3) . . . . ?
C48 C45 C46 C41 178.98(17) . . . . ?
C42 C41 C46 C45 1.0(3) . . . . ?
B2 C41 C46 C45 -177.66(16) . . . . ?
C44 C43 C47 F42 -96.0(2) . . . . ?
C42 C43 C47 F42 81.6(2) . . . . ?
C44 C43 C47 F41 143.7(2) . . . . ?
C42 C43 C47 F41 -38.7(3) . . . . ?
C44 C43 C47 F43 24.4(3) . . . . ?
C42 C43 C47 F43 -158.0(2) . . . . ?
C44 C45 C48 F46 55.5(2) . . . . ?
C46 C45 C48 F46 -124.1(2) . . . . ?
C44 C45 C48 F45 175.91(16) . . . . ?
C46 C45 C48 F45 -3.7(3) . . . . ?
C44 C45 C48 F44 -64.0(2) . . . . ?
C46 C45 C48 F44 116.4(2) . . . . ?
C56 C51 C52 C53 2.5(3) . . . . ?
B2 C51 C52 C53 -179.79(17) . . . . ?
C51 C52 C53 C54 -2.7(3) . . . . ?
C51 C52 C53 C57B -178.9(5) . . . . ?
C51 C52 C53 C57A 171.7(4) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C57B C53 C54 C55 177.2(4) . . . . ?
C57A C53 C54 C55 -173.2(4) . . . . ?
C53 C54 C55 C56 1.4(3) . . . . ?
C53 C54 C55 C58A 179.4(2) . . . . ?
C53 C54 C55 C58B 178.5(8) . . . . ?
C54 C55 C56 C51 -1.5(3) . . . . ?
C58A C55 C56 C51 -179.5(2) . . . . ?
C58B C55 C56 C51 -178.8(8) . . . . ?
C52 C51 C56 C55 -0.5(3) . . . . ?
B2 C51 C56 C55 -178.24(16) . . . . ?
C54 C53 C57A F53A 5.0(8) . . . . ?
C52 C53 C57A F53A -169.2(6) . . . . ?
C54 C53 C57A F51A -113.7(7) . . . . ?
C52 C53 C57A F51A 72.1(8) . . . . ?
C54 C53 C57A F52A 128.5(5) . . . . ?
C52 C53 C57A F52A -45.7(7) . . . . ?
C54 C53 C57B F52B -27.2(9) . . . . ?
C52 C53 C57B F52B 149.2(6) . . . . ?
C54 C53 C57B F51B 92.2(8) . . . . ?
C52 C53 C57B F51B -91.3(9) . . . . ?
C54 C53 C57B F53B -150.2(7) . . . . ?
C52 C53 C57B F53B 26.3(10) . . . . ?
C54 C55 C58A F55A -107.4(4) . . . . ?
C56 C55 C58A F55A 70.6(4) . . . . ?
C54 C55 C58A F54A 130.2(3) . . . . ?
C56 C55 C58A F54A -51.8(3) . . . . ?
C54 C55 C58A F56A 12.6(4) . . . . ?
C56 C55 C58A F56A -169.4(2) . . . . ?
C54 C55 C58B F56B 179.3(11) . . . . ?
C56 C55 C58B F56B -3.5(18) . . . . ?
C54 C55 C58B F54B -60.1(15) . . . . ?
C56 C55 C58B F54B 117.1(12) . . . . ?
C54 C55 C58B F55B 52.8(17) . . . . ?
C56 C55 C58B F55B -130.0(12) . . . . ?
C66 C61 C62 C63 1.8(3) . . . . ?
B2 C61 C62 C63 -171.06(16) . . . . ?
C61 C62 C63 C64 -2.1(3) . . . . ?
C61 C62 C63 C67 178.95(17) . . . . ?
C62 C63 C64 C65 0.5(3) . . . . ?
C67 C63 C64 C65 179.4(2) . . . . ?
C63 C64 C65 C66 1.3(4) . . . . ?
C63 C64 C65 C68B 172.4(5) . . . . ?
C63 C64 C65 C68A -175.1(4) . . . . ?
C62 C61 C66 C65 0.1(3) . . . . ?
B2 C61 C66 C65 172.43(19) . . . . ?
C64 C65 C66 C61 -1.6(4) . . . . ?
C68B C65 C66 C61 -172.0(6) . . . . ?
C68A C65 C66 C61 175.0(4) . . . . ?
C64 C63 C67 F61 -85.9(3) . . . . ?
C62 C63 C67 F61 93.1(2) . . . . ?
C64 C63 C67 F62 153.8(2) . . . . ?
C62 C63 C67 F62 -27.2(3) . . . . ?
C64 C63 C67 F63 34.3(3) . . . . ?
C62 C63 C67 F63 -146.8(2) . . . . ?
C64 C65 C68A F65A -97.6(8) . . . . ?
C66 C65 C68A F65A 85.8(8) . . . . ?
C64 C65 C68A F64A 19.2(10) . . . . ?
C66 C65 C68A F64A -157.4(8) . . . . ?
C64 C65 C68A F66A 141.0(6) . . . . ?
C66 C65 C68A F66A -35.6(8) . . . . ?
C64 C65 C68B F66B -166.9(9) . . . . ?
C66 C65 C68B F66B 3.9(12) . . . . ?
C64 C65 C68B F65B -46.0(10) . . . . ?
C66 C65 C68B F65B 124.9(7) . . . . ?
C64 C65 C68B F64B 73.9(9) . . . . ?
C66 C65 C68B F64B -115.3(8) . . . . ?
B2 N5 B1 C21 91.89(19) . . . . ?
B2 N5 B1 C1 -145.01(15) . . . . ?
N3 C21 B1 N5 -105.9(2) . . . . ?
N4 C21 B1 N5 73.4(2) . . . . ?
N3 C21 B1 C1 124.83(18) . . . . ?
N4 C21 B1 C1 -55.9(2) . . . . ?
N2 C1 B1 N5 0.4(3) . . . . ?
N1 C1 B1 N5 -179.24(16) . . . . ?
N2 C1 B1 C21 126.60(19) . . . . ?
N1 C1 B1 C21 -53.0(2) . . . . ?
B1 N5 B2 C61 46.7(2) . . . . ?
B1 N5 B2 C41 164.91(14) . . . . ?
B1 N5 B2 C51 -77.8(2) . . . . ?
C66 C61 B2 N5 -106.96(19) . . . . ?
C62 C61 B2 N5 65.16(19) . . . . ?
C66 C61 B2 C41 134.09(18) . . . . ?
C62 C61 B2 C41 -53.8(2) . . . . ?
C66 C61 B2 C51 18.0(2) . . . . ?
C62 C61 B2 C51 -169.83(15) . . . . ?
C42 C41 B2 N5 -3.8(2) . . . . ?
C46 C41 B2 N5 174.70(15) . . . . ?
C42 C41 B2 C61 113.00(17) . . . . ?
C46 C41 B2 C61 -68.5(2) . . . . ?
C42 C41 B2 C51 -126.21(16) . . . . ?
C46 C41 B2 C51 52.3(2) . . . . ?
C56 C51 B2 N5 -24.9(2) . . . . ?
C52 C51 B2 N5 157.58(16) . . . . ?
C56 C51 B2 C61 -146.19(16) . . . . ?
C52 C51 B2 C61 36.3(2) . . . . ?
C56 C51 B2 C41 95.36(18) . . . . ?
C52 C51 B2 C41 -82.2(2) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_riv16d3_IPrBHN3OTf_cmpd_7
_database_code_depnum_ccdc_archive 'CCDC 1514194'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H39.50 B F3.50 N5 O3 S'
_chemical_formula_weight         639.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3972(2)
_cell_length_b                   12.2337(3)
_cell_length_c                   16.8072(4)
_cell_angle_alpha                73.1735(10)
_cell_angle_beta                 77.1382(11)
_cell_angle_gamma                68.1258(10)
_cell_volume                     1701.94(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9106
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      72.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.333
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            11942
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         72.344
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             6460
_reflns_number_gt                5942
_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    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0634P)²+0.4987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6460
_refine_ls_number_parameters     523
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_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
S1A S 0.5454(3) 0.4561(3) 0.76587(18) 0.0373(5) Uani 0.515(4) 1 d D . P A 1
F1A F 0.5677(10) 0.5330(6) 0.8875(4) 0.142(3) Uani 0.515(4) 1 d D . P A 1
F2A F 0.5081(9) 0.3745(5) 0.9275(2) 0.1011(19) Uani 0.515(4) 1 d D . P A 1
F3A F 0.3407(6) 0.5428(6) 0.8837(4) 0.109(3) Uani 0.515(4) 1 d D . P A 1
O1A O 0.4237(3) 0.4126(2) 0.7545(2) 0.0362(6) Uani 0.515(4) 1 d D . P A 1
O2A O 0.5295(7) 0.5739(4) 0.7149(3) 0.0613(11) Uani 0.515(4) 1 d D . P A 1
O3A O 0.6913(3) 0.3658(6) 0.7668(4) 0.0707(18) Uani 0.515(4) 1 d D . P A 1
C4A C 0.4844(7) 0.4772(4) 0.8713(3) 0.066(2) Uani 0.515(4) 1 d D . P A 1
S1B S 0.5464(4) 0.4363(4) 0.7835(2) 0.0478(7) Uani 0.485(4) 1 d D . P A 2
F1B F 0.5978(6) 0.5389(4) 0.8826(3) 0.0730(12) Uani 0.485(4) 1 d D . P A 2
F2B F 0.5289(7) 0.3868(4) 0.9452(2) 0.0754(12) Uani 0.485(4) 1 d D . P A 2
F3B F 0.3639(6) 0.5521(5) 0.8945(4) 0.0752(15) Uani 0.485(4) 1 d D . P A 2
O1B O 0.4228(3) 0.3811(4) 0.7956(3) 0.0500(9) Uani 0.485(4) 1 d D . P A 2
O2B O 0.5170(10) 0.5459(6) 0.7215(3) 0.089(2) Uani 0.485(4) 1 d D . P A 2
O3B O 0.6946(4) 0.3491(7) 0.7832(5) 0.085(3) Uani 0.485(4) 1 d D . P A 2
C4B C 0.5047(5) 0.4810(4) 0.8817(3) 0.0400(15) Uani 0.485(4) 1 d D . P A 2
N1 N 0.19336(12) 0.20639(10) 0.80196(7) 0.0311(2) Uani 1 1 d . . . . .
N2 N 0.16843(12) 0.35890(10) 0.69650(7) 0.0300(2) Uani 1 1 d . . . . .
N3A N 0.5554(3) 0.2115(2) 0.71300(15) 0.0404(8) Uani 0.515(4) 1 d . . P A 1
N4A N 0.6789(8) 0.1479(7) 0.7389(4) 0.0491(14) Uani 0.515(4) 1 d D . P A 1
N5A N 0.7938(13) 0.0799(12) 0.7638(8) 0.065(3) Uani 0.515(4) 1 d D . P A 1
N3B N 0.5395(3) 0.1650(3) 0.7886(2) 0.0548(11) Uani 0.485(4) 1 d . . P A 2
N4B N 0.6786(8) 0.1281(7) 0.7707(4) 0.0486(13) Uani 0.485(4) 1 d D . P A 2
N5B N 0.8101(14) 0.0902(12) 0.7549(9) 0.069(3) Uani 0.485(4) 1 d D . P A 2
C1 C 0.26542(15) 0.28461(11) 0.75303(8) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.05318(16) 0.23171(13) 0.77618(9) 0.0381(3) Uani 1 1 d . . . . .
H2 H -0.0188 0.1897 0.8004 0.046 Uiso 1 1 calc R U . . .
C3 C 0.03743(16) 0.32714(13) 0.71028(9) 0.0371(3) Uani 1 1 d . . . . .
H3 H -0.0479 0.3654 0.6791 0.044 Uiso 1 1 calc R U . . .
C11 C 0.25006(16) 0.10919(13) 0.87292(9) 0.0357(3) Uani 1 1 d . . . . .
C12 C 0.33824(19) -0.00452(13) 0.85824(10) 0.0432(3) Uani 1 1 d . . . . .
C13 C 0.3838(3) -0.09682(16) 0.92881(13) 0.0641(5) Uani 1 1 d . . . . .
H13 H 0.4442 -0.1762 0.9220 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3426(3) -0.07463(19) 1.00781(14) 0.0774(7) Uani 1 1 d . . . . .
H14 H 0.3751 -0.1388 1.0548 0.093 Uiso 1 1 calc R U . . .
C15 C 0.2554(3) 0.0387(2) 1.01978(12) 0.0701(6) Uani 1 1 d . . . . .
H15 H 0.2282 0.0519 1.0750 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2058(2) 0.13489(16) 0.95223(10) 0.0489(4) Uani 1 1 d . . . . .
C17 C 0.3792(2) -0.02995(15) 0.77154(11) 0.0517(4) Uani 1 1 d . . . . .
H17 H 0.3639 0.0492 0.7297 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2707(3) -0.0883(2) 0.75847(16) 0.0783(6) Uani 1 1 d . . . . .
H18A H 0.2983 -0.1043 0.7022 0.118 Uiso 1 1 calc R U . . .
H18B H 0.2803 -0.1645 0.8004 0.118 Uiso 1 1 calc R U . . .
H18C H 0.1639 -0.0334 0.7644 0.118 Uiso 1 1 calc R U . . .
C19 C 0.5474(3) -0.1098(2) 0.75471(18) 0.0804(7) Uani 1 1 d . . . . .
H19A H 0.5676 -0.1233 0.6980 0.121 Uiso 1 1 calc R U . . .
H19B H 0.6165 -0.0694 0.7598 0.121 Uiso 1 1 calc R U . . .
H19C H 0.5659 -0.1876 0.7956 0.121 Uiso 1 1 calc R U . . .
C20 C 0.1066(3) 0.2595(2) 0.96586(12) 0.0649(5) Uani 1 1 d . . . . .
H20 H 0.1063 0.3180 0.9102 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0600(3) 0.2645(4) 0.9985(2) 0.1144(12) Uani 1 1 d . . . . .
H21A H -0.1220 0.3457 1.0069 0.172 Uiso 1 1 calc R U . . .
H21B H -0.1022 0.2457 0.9577 0.172 Uiso 1 1 calc R U . . .
H21C H -0.0628 0.2052 1.0520 0.172 Uiso 1 1 calc R U . . .
C22 C 0.1707(4) 0.3000(3) 1.02397(18) 0.0912(8) Uani 1 1 d . . . . .
H22A H 0.1031 0.3808 1.0309 0.137 Uiso 1 1 calc R U . . .
H22B H 0.1756 0.2427 1.0787 0.137 Uiso 1 1 calc R U . . .
H22C H 0.2748 0.3023 0.9996 0.137 Uiso 1 1 calc R U . . .
C31 C 0.19792(15) 0.45414(12) 0.62707(8) 0.0323(3) Uani 1 1 d . . . . .
C32 C 0.26026(17) 0.42473(14) 0.54955(9) 0.0392(3) Uani 1 1 d . . . . .
C33 C 0.2861(2) 0.51807(17) 0.48315(10) 0.0518(4) Uani 1 1 d . . . . .
H33 H 0.3304 0.5018 0.4294 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2484(2) 0.63256(17) 0.49442(11) 0.0555(4) Uani 1 1 d . . . . .
H34 H 0.2672 0.6945 0.4484 0.067 Uiso 1 1 calc R U . . .
C35 C 0.1837(2) 0.65933(14) 0.57154(10) 0.0475(4) Uani 1 1 d . . . . .
H35 H 0.1572 0.7396 0.5777 0.057 Uiso 1 1 calc R U . . .
C36 C 0.15652(16) 0.57008(12) 0.64068(9) 0.0359(3) Uani 1 1 d . . . . .
C37 C 0.2911(2) 0.30067(15) 0.53474(10) 0.0469(4) Uani 1 1 d . . . . .
H37 H 0.2603 0.2483 0.5886 0.056 Uiso 1 1 calc R U . . .
C38 C 0.1925(4) 0.3134(2) 0.4706(2) 0.0981(10) Uani 1 1 d . . . . .
H38A H 0.0835 0.3527 0.4898 0.147 Uiso 1 1 calc R U . . .
H38B H 0.2235 0.3626 0.4169 0.147 Uiso 1 1 calc R U . . .
H38C H 0.2066 0.2331 0.4635 0.147 Uiso 1 1 calc R U . . .
C39 C 0.4602(3) 0.2398(2) 0.50527(19) 0.0849(7) Uani 1 1 d . . . . .
H39A H 0.5238 0.2317 0.5470 0.127 Uiso 1 1 calc R U . . .
H39B H 0.4746 0.1594 0.4982 0.127 Uiso 1 1 calc R U . . .
H39C H 0.4914 0.2889 0.4516 0.127 Uiso 1 1 calc R U . . .
C40 C 0.08244(19) 0.59830(14) 0.72581(9) 0.0423(3) Uani 1 1 d . . . . .
H40 H 0.1266 0.5247 0.7697 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0924(2) 0.6255(2) 0.73770(13) 0.0657(5) Uani 1 1 d . . . . .
H41A H -0.1366 0.6432 0.7930 0.099 Uiso 1 1 calc R U . . .
H41B H -0.1385 0.6955 0.6941 0.099 Uiso 1 1 calc R U . . .
H41C H -0.1143 0.5551 0.7337 0.099 Uiso 1 1 calc R U . . .
C42 C 0.1172(3) 0.70308(17) 0.74037(13) 0.0632(5) Uani 1 1 d . . . . .
H42A H 0.0671 0.7176 0.7958 0.095 Uiso 1 1 calc R U . . .
H42B H 0.2293 0.6826 0.7374 0.095 Uiso 1 1 calc R U . . .
H42C H 0.0776 0.7762 0.6972 0.095 Uiso 1 1 calc R U . . .
B1A B 0.4256(12) 0.2802(10) 0.7726(5) 0.0344(15) Uani 0.515(4) 1 d . . P A 1
H1BA H 0.448(4) 0.239(3) 0.843(2) 0.041(8) Uiso 0.515(4) 1 d . . P A 1
B1B B 0.4433(12) 0.2855(11) 0.7455(5) 0.0339(16) Uani 0.485(4) 1 d . . P A 2
H1BB H 0.489(4) 0.318(3) 0.678(2) 0.040(9) Uiso 0.485(4) 1 d . . P A 2
F1S F 0.7342(4) -0.0132(3) 0.4644(3) 0.1142(11) Uani 0.5 1 d . . P B 1
C1S C 0.8676(3) -0.0045(2) 0.48360(17) 0.0799(7) Uani 1 1 d . . . . .
H1S H 0.7748 -0.0077 0.4722 0.096 Uiso 0.5 1 calc R U P B 2
C2S C 0.8701(3) 0.0186(2) 0.55851(16) 0.0812(7) Uani 1 1 d . . . . .
H2S H 0.7799 0.0313 0.5985 0.097 Uiso 1 1 calc R U . . .
C3S C 1.0041(3) 0.0231(2) 0.57488(16) 0.0799(7) Uani 1 1 d . . . . .
H3S H 1.0077 0.0389 0.6264 0.096 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
S1A O3A 1.404(2) . ?
S1A O2A 1.419(3) . ?
S1A O1A 1.4968(17) . ?
S1A C4A 1.799(4) . ?
F1A C4A 1.324(4) . ?
F2A C4A 1.311(3) . ?
F3A C4A 1.294(4) . ?
O1A B1A 1.552(11) . ?
S1B O3B 1.403(2) . ?
S1B O2B 1.415(3) . ?
S1B O1B 1.4990(18) . ?
S1B C4B 1.803(4) . ?
F1B C4B 1.320(4) . ?
F2B C4B 1.312(3) . ?
F3B C4B 1.295(3) . ?
O1B B1B 1.562(11) . ?
N1 C1 1.3527(16) . ?
N1 C2 1.3753(18) . ?
N1 C11 1.4526(16) . ?
N2 C1 1.3519(16) . ?
N2 C3 1.3775(17) . ?
N2 C31 1.4510(16) . ?
N3A N4A 1.223(7) . ?
N3A B1A 1.542(8) . ?
N4A N5A 1.168(9) . ?
N3B N4B 1.211(8) . ?
N3B B1B 1.482(12) . ?
N4B N5B 1.145(11) . ?
C1 B1A 1.590(11) . ?
C1 B1B 1.652(10) . ?
C2 C3 1.344(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.395(2) . ?
C12 C13 1.399(2) . ?
C12 C17 1.514(2) . ?
C13 C14 1.374(3) . ?
C14 C15 1.369(3) . ?
C15 C16 1.394(2) . ?
C16 C20 1.515(3) . ?
C17 C18 1.526(3) . ?
C17 C19 1.531(3) . ?
C20 C21 1.524(4) . ?
C20 C22 1.525(3) . ?
C31 C32 1.3945(19) . ?
C31 C36 1.3975(19) . ?
C32 C33 1.399(2) . ?
C32 C37 1.519(2) . ?
C33 C34 1.370(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.396(2) . ?
C36 C40 1.521(2) . ?
C37 C38 1.512(3) . ?
C37 C39 1.519(3) . ?
C40 C41 1.528(3) . ?
C40 C42 1.530(2) . ?
F1S C1S 1.409(5) . ?
C1S C3S 1.367(3) 2_756 ?
C1S C2S 1.375(4) . ?
C2S C3S 1.370(4) . ?
C3S C1S 1.367(3) 2_756 ?

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
O3A S1A O2A 119.9(2) . . ?
O3A S1A O1A 111.99(16) . . ?
O2A S1A O1A 110.38(19) . . ?
O3A S1A C4A 106.2(2) . . ?
O2A S1A C4A 104.93(16) . . ?
O1A S1A C4A 101.37(19) . . ?
S1A O1A B1A 128.1(5) . . ?
F3A C4A F2A 108.6(3) . . ?
F3A C4A F1A 107.1(3) . . ?
F2A C4A F1A 105.7(4) . . ?
F3A C4A S1A 113.2(3) . . ?
F2A C4A S1A 112.6(3) . . ?
F1A C4A S1A 109.2(3) . . ?
O3B S1B O2B 120.5(2) . . ?
O3B S1B O1B 111.91(19) . . ?
O2B S1B O1B 111.2(2) . . ?
O3B S1B C4B 106.0(2) . . ?
O2B S1B C4B 105.06(18) . . ?
O1B S1B C4B 99.6(2) . . ?
S1B O1B B1B 120.1(4) . . ?
F3B C4B F2B 108.5(3) . . ?
F3B C4B F1B 107.7(3) . . ?
F2B C4B F1B 106.5(4) . . ?
F3B C4B S1B 112.6(3) . . ?
F2B C4B S1B 111.5(3) . . ?
F1B C4B S1B 109.8(2) . . ?
C1 N1 C2 110.40(11) . . ?
C1 N1 C11 126.63(11) . . ?
C2 N1 C11 122.96(11) . . ?
C1 N2 C3 110.27(11) . . ?
C1 N2 C31 126.39(11) . . ?
C3 N2 C31 123.22(11) . . ?
N4A N3A B1A 118.3(5) . . ?
N5A N4A N3A 175.0(11) . . ?
N4B N3B B1B 121.7(5) . . ?
N5B N4B N3B 178.2(11) . . ?
N2 C1 N1 105.30(11) . . ?
N2 C1 B1A 133.9(4) . . ?
N1 C1 B1A 120.7(4) . . ?
N2 C1 B1B 122.4(4) . . ?
N1 C1 B1B 131.6(4) . . ?
C3 C2 N1 106.98(12) . . ?
C2 C3 N2 107.06(12) . . ?
C12 C11 C16 124.16(13) . . ?
C12 C11 N1 118.18(13) . . ?
C16 C11 N1 117.58(13) . . ?
C11 C12 C13 116.28(16) . . ?
C11 C12 C17 122.65(13) . . ?
C13 C12 C17 121.04(15) . . ?
C14 C13 C12 121.09(18) . . ?
C15 C14 C13 120.92(17) . . ?
C14 C15 C16 121.03(19) . . ?
C15 C16 C11 116.51(17) . . ?
C15 C16 C20 120.89(17) . . ?
C11 C16 C20 122.59(15) . . ?
C12 C17 C18 110.22(16) . . ?
C12 C17 C19 112.88(17) . . ?
C18 C17 C19 109.91(17) . . ?
C16 C20 C21 110.8(2) . . ?
C16 C20 C22 112.36(19) . . ?
C21 C20 C22 110.7(2) . . ?
C32 C31 C36 124.04(12) . . ?
C32 C31 N2 117.37(12) . . ?
C36 C31 N2 118.53(12) . . ?
C31 C32 C33 116.55(14) . . ?
C31 C32 C37 122.94(13) . . ?
C33 C32 C37 120.42(14) . . ?
C34 C33 C32 120.98(15) . . ?
C33 C34 C35 121.03(15) . . ?
C34 C35 C36 120.93(15) . . ?
C35 C36 C31 116.45(13) . . ?
C35 C36 C40 121.72(13) . . ?
C31 C36 C40 121.82(12) . . ?
C38 C37 C39 109.70(19) . . ?
C38 C37 C32 109.02(15) . . ?
C39 C37 C32 112.63(16) . . ?
C36 C40 C41 111.46(13) . . ?
C36 C40 C42 112.65(14) . . ?
C41 C40 C42 109.58(15) . . ?
N3A B1A O1A 109.8(5) . . ?
N3A B1A C1 107.7(6) . . ?
O1A B1A C1 107.7(7) . . ?
N3B B1B O1B 109.3(7) . . ?
N3B B1B C1 108.8(6) . . ?
O1B B1B C1 103.2(5) . . ?
C3S C1S C2S 121.4(3) 2_756 . ?
C3S C1S F1S 116.9(3) 2_756 . ?
C2S C1S F1S 121.7(3) . . ?
C3S C2S C1S 119.3(2) . . ?
C1S C3S C2S 119.3(3) 2_756 . ?

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
O3A S1A O1A B1A 21.7(5) . . . . ?
O2A S1A O1A B1A 158.1(5) . . . . ?
C4A S1A O1A B1A -91.1(5) . . . . ?
O3A S1A C4A F3A -168.8(4) . . . . ?
O2A S1A C4A F3A 63.3(4) . . . . ?
O1A S1A C4A F3A -51.6(4) . . . . ?
O3A S1A C4A F2A -45.1(4) . . . . ?
O2A S1A C4A F2A -173.0(4) . . . . ?
O1A S1A C4A F2A 72.0(4) . . . . ?
O3A S1A C4A F1A 72.0(4) . . . . ?
O2A S1A C4A F1A -56.0(4) . . . . ?
O1A S1A C4A F1A -170.9(4) . . . . ?
O3B S1B O1B B1B -44.9(6) . . . . ?
O2B S1B O1B B1B 93.1(6) . . . . ?
C4B S1B O1B B1B -156.5(6) . . . . ?
O3B S1B C4B F3B -173.0(4) . . . . ?
O2B S1B C4B F3B 58.4(4) . . . . ?
O1B S1B C4B F3B -56.8(4) . . . . ?
O3B S1B C4B F2B -50.8(4) . . . . ?
O2B S1B C4B F2B -179.3(4) . . . . ?
O1B S1B C4B F2B 65.5(4) . . . . ?
O3B S1B C4B F1B 67.0(4) . . . . ?
O2B S1B C4B F1B -61.5(4) . . . . ?
O1B S1B C4B F1B -176.7(3) . . . . ?
C3 N2 C1 N1 0.05(14) . . . . ?
C31 N2 C1 N1 -176.13(11) . . . . ?
C3 N2 C1 B1A -175.6(4) . . . . ?
C31 N2 C1 B1A 8.2(5) . . . . ?
C3 N2 C1 B1B 171.0(4) . . . . ?
C31 N2 C1 B1B -5.2(5) . . . . ?
C2 N1 C1 N2 0.00(14) . . . . ?
C11 N1 C1 N2 -179.23(12) . . . . ?
C2 N1 C1 B1A 176.4(4) . . . . ?
C11 N1 C1 B1A -2.8(4) . . . . ?
C2 N1 C1 B1B -169.7(4) . . . . ?
C11 N1 C1 B1B 11.0(5) . . . . ?
C1 N1 C2 C3 -0.05(16) . . . . ?
C11 N1 C2 C3 179.21(13) . . . . ?
N1 C2 C3 N2 0.08(16) . . . . ?
C1 N2 C3 C2 -0.08(16) . . . . ?
C31 N2 C3 C2 176.24(12) . . . . ?
C1 N1 C11 C12 -90.81(17) . . . . ?
C2 N1 C11 C12 90.05(17) . . . . ?
C1 N1 C11 C16 92.28(17) . . . . ?
C2 N1 C11 C16 -86.85(18) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
N1 C11 C12 C13 -176.85(15) . . . . ?
C16 C11 C12 C17 177.72(16) . . . . ?
N1 C11 C12 C17 1.0(2) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C17 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 -0.1(3) . . . . ?
C14 C15 C16 C20 178.8(2) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
N1 C11 C16 C15 176.95(16) . . . . ?
C12 C11 C16 C20 -178.65(17) . . . . ?
N1 C11 C16 C20 -1.9(2) . . . . ?
C11 C12 C17 C18 -99.2(2) . . . . ?
C13 C12 C17 C18 78.5(2) . . . . ?
C11 C12 C17 C19 137.43(18) . . . . ?
C13 C12 C17 C19 -44.8(2) . . . . ?
C15 C16 C20 C21 -76.4(3) . . . . ?
C11 C16 C20 C21 102.5(2) . . . . ?
C15 C16 C20 C22 48.1(3) . . . . ?
C11 C16 C20 C22 -133.1(2) . . . . ?
C1 N2 C31 C32 93.39(16) . . . . ?
C3 N2 C31 C32 -82.32(16) . . . . ?
C1 N2 C31 C36 -89.29(16) . . . . ?
C3 N2 C31 C36 94.99(16) . . . . ?
C36 C31 C32 C33 2.1(2) . . . . ?
N2 C31 C32 C33 179.22(13) . . . . ?
C36 C31 C32 C37 -174.46(14) . . . . ?
N2 C31 C32 C37 2.7(2) . . . . ?
C31 C32 C33 C34 -1.3(2) . . . . ?
C37 C32 C33 C34 175.34(17) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 -0.2(2) . . . . ?
C34 C35 C36 C40 -178.81(15) . . . . ?
C32 C31 C36 C35 -1.4(2) . . . . ?
N2 C31 C36 C35 -178.49(13) . . . . ?
C32 C31 C36 C40 177.29(13) . . . . ?
N2 C31 C36 C40 0.17(19) . . . . ?
C31 C32 C37 C38 117.5(2) . . . . ?
C33 C32 C37 C38 -58.9(2) . . . . ?
C31 C32 C37 C39 -120.51(19) . . . . ?
C33 C32 C37 C39 63.1(2) . . . . ?
C35 C36 C40 C41 94.32(19) . . . . ?
C31 C36 C40 C41 -84.27(18) . . . . ?
C35 C36 C40 C42 -29.3(2) . . . . ?
C31 C36 C40 C42 152.07(15) . . . . ?
N4A N3A B1A O1A 97.7(7) . . . . ?
N4A N3A B1A C1 -145.3(6) . . . . ?
S1A O1A B1A N3A -65.2(7) . . . . ?
S1A O1A B1A C1 177.9(2) . . . . ?
N2 C1 B1A N3A -84.9(7) . . . . ?
N1 C1 B1A N3A 99.9(4) . . . . ?
N2 C1 B1A O1A 33.4(6) . . . . ?
N1 C1 B1A O1A -141.8(3) . . . . ?
N4B N3B B1B O1B -92.2(7) . . . . ?
N4B N3B B1B C1 155.8(6) . . . . ?
S1B O1B B1B N3B 82.4(6) . . . . ?
S1B O1B B1B C1 -161.9(3) . . . . ?
N2 C1 B1B N3B -154.2(3) . . . . ?
N1 C1 B1B N3B 14.1(8) . . . . ?
N2 C1 B1B O1B 89.8(5) . . . . ?
N1 C1 B1B O1B -102.0(6) . . . . ?
C3S C1S C2S C3S 0.0(4) 2_756 . . . ?
F1S C1S C2S C3S 178.4(2) . . . . ?
C1S C2S C3S C1S 0.0(4) . . . 2_756 ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_riv16c6_ImMe2iPr2BHN3OTf_cmpd_8
_database_code_depnum_ccdc_archive 'CCDC 1514195'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H21 B F3 N5 O3 S'
_chemical_formula_sum            'C12 H21 B F3 N5 O3 S'
_chemical_formula_weight         383.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   13.5787(3)
_cell_length_b                   12.2769(2)
_cell_length_c                   11.1774(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1863.32(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      70.19

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    2.013
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4591
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            5885
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.856
_diffrn_reflns_theta_max         70.276
_diffrn_reflns_theta_full        67.679
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1850
_reflns_number_gt                1733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1687P)²+0.0029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.09(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1850
_refine_ls_number_parameters     201
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.072
_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
S S 0.44478(16) 0.40761(16) 0.3010(2) 0.0554(6) Uani 0.5 1 d . . P A -1
F1 F 0.503(2) 0.5680(7) 0.4255(11) 0.140(5) Uani 0.5 1 d . . P A -1
F2 F 0.5325(7) 0.5775(7) 0.2343(13) 0.131(4) Uani 0.5 1 d . . P A -1
F3 F 0.6227(10) 0.4697(15) 0.3542(14) 0.113(5) Uani 0.5 1 d . . P A -1
O1 O 0.4546(6) 0.3388(6) 0.4103(6) 0.0649(16) Uani 0.5 1 d . . P A -1
O2 O 0.493(3) 0.3556(6) 0.1970(8) 0.158(8) Uani 0.5 1 d . . P A -1
O3 O 0.3552(12) 0.4667(12) 0.3072(16) 0.088(4) Uani 0.5 1 d . . P A -1
N1 N 0.5791(2) 0.1875(2) 0.6296(3) 0.0459(8) Uani 1 1 d D . . . .
N2 N 0.4569(6) 0.1405(8) 0.3477(6) 0.064(2) Uani 0.5 1 d . . P A -1
N3 N 0.494(2) 0.1202(6) 0.2469(6) 0.088(4) Uani 0.5 1 d . . P A -1
N4 N 0.5144(17) 0.0943(6) 0.1504(6) 0.053(5) Uani 0.5 1 d . . P A -1
C1 C 0.5137(16) 0.1992(5) 0.5602(5) 0.033(4) Uani 0.5 1 d . . P A -1
C2 C 0.5502(3) 0.1647(3) 0.7447(4) 0.0462(8) Uani 1 1 d . . . . .
C3 C 0.6860(9) 0.1949(15) 0.606(3) 0.079(7) Uani 0.5 1 d D . P A -1
H3 H 0.7096 0.1688 0.6860 0.095 Uiso 0.5 1 calc R U P A -1
C4 C 0.735(2) 0.3006(15) 0.6068(19) 0.109(9) Uani 0.5 1 d D . P A -1
H4A H 0.6987 0.3504 0.6595 0.131 Uiso 0.5 1 calc R U P A -1
H4B H 0.8023 0.2922 0.6358 0.131 Uiso 0.5 1 calc R U P A -1
H4C H 0.7356 0.3302 0.5254 0.131 Uiso 0.5 1 calc R U P A -1
C5 C 0.7264(14) 0.1059(13) 0.5332(16) 0.078(4) Uani 0.5 1 d D . P A -1
H5A H 0.6853 0.0408 0.5428 0.094 Uiso 0.5 1 calc R U P A -1
H5B H 0.7270 0.1277 0.4489 0.094 Uiso 0.5 1 calc R U P A -1
H5C H 0.7937 0.0897 0.5593 0.094 Uiso 0.5 1 calc R U P A -1
C6 C 0.6172(4) 0.1469(6) 0.8498(4) 0.0761(15) Uani 1 1 d . . . . .
H6A H 0.6625 0.0868 0.8323 0.091 Uiso 1 1 calc R U . . .
H6B H 0.5778 0.1288 0.9205 0.091 Uiso 1 1 calc R U . . .
H6C H 0.6550 0.2134 0.8652 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3215(8) 0.1932(14) 0.5728(15) 0.061(5) Uani 0.5 1 d D . P B -1
H7 H 0.3272 0.2167 0.4874 0.074 Uiso 0.5 1 calc R U P B -1
C8 C 0.2654(15) 0.2764(13) 0.6443(18) 0.087(5) Uani 0.5 1 d D . P B -1
H8A H 0.1988 0.2841 0.6113 0.105 Uiso 0.5 1 calc R U P B -1
H8B H 0.2611 0.2525 0.7278 0.105 Uiso 0.5 1 calc R U P B -1
H8C H 0.2995 0.3466 0.6403 0.105 Uiso 0.5 1 calc R U P B -1
C9 C 0.2747(12) 0.0809(12) 0.5810(12) 0.069(3) Uani 0.5 1 d D . P B -1
H9A H 0.2093 0.0826 0.5441 0.083 Uiso 0.5 1 calc R U P B -1
H9B H 0.3161 0.0279 0.5389 0.083 Uiso 0.5 1 calc R U P B -1
H9C H 0.2687 0.0597 0.6652 0.083 Uiso 0.5 1 calc R U P B -1
C10 C 0.5337(8) 0.5128(11) 0.3316(13) 0.079(3) Uani 0.5 1 d . . P A -1
B B 0.515(2) 0.2259(7) 0.4168(7) 0.049(6) Uani 0.5 1 d . . P A -1
H1B H 0.5831 0.2340 0.3854 0.059 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O3 1.419(17) . ?
S O2 1.48(3) . ?
S O1 1.491(7) . ?
S C10 1.801(12) . ?
F1 C10 1.32(2) . ?
F2 C10 1.346(18) . ?
F3 C10 1.34(2) . ?
O1 B 1.609(16) . ?
N1 C1 1.188(17) . ?
N1 C2 1.373(5) . ?
N1 C3 1.478(9) . ?
N2 N3 1.261(19) . ?
N2 B 1.519(19) . ?
N3 N4 1.157(15) . ?
C1 N1 1.487(18) 4_655 ?
C1 B 1.636(9) . ?
C2 C2 1.364(8) 4_655 ?
C2 C6 1.502(6) . ?
C3 C4 1.455(12) . ?
C3 C5 1.470(13) . ?
C7 N1 1.494(10) 4_655 ?
C7 C8 1.504(13) . ?
C7 C9 1.521(13) . ?

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
O3 S O2 129.8(13) . . ?
O3 S O1 109.1(8) . . ?
O2 S O1 111.0(5) . . ?
O3 S C10 101.5(7) . . ?
O2 S C10 99.2(13) . . ?
O1 S C10 101.0(6) . . ?
S O1 B 124.8(6) . . ?
C1 N1 C2 115.0(8) . . ?
C1 N1 C3 127.6(14) . . ?
C2 N1 C3 117.3(12) . . ?
N3 N2 B 112.5(14) . . ?
N4 N3 N2 169(3) . . ?
N1 C1 N1 106.3(6) . 4_655 ?
N1 C1 B 131.3(18) . . ?
N1 C1 B 122.4(15) 4_655 . ?
C2 C2 N1 106.6(2) 4_655 . ?
C2 C2 C6 127.3(3) 4_655 . ?
N1 C2 C6 126.1(4) . . ?
C4 C3 C5 119.7(11) . . ?
C4 C3 N1 120.0(16) . . ?
C5 C3 N1 114.7(13) . . ?
N1 C7 C8 105.3(11) 4_655 . ?
N1 C7 C9 108.0(11) 4_655 . ?
C8 C7 C9 111.8(11) . . ?
F1 C10 F3 109.7(15) . . ?
F1 C10 F2 109.7(12) . . ?
F3 C10 F2 113.3(12) . . ?
F1 C10 S 107.9(13) . . ?
F3 C10 S 110.9(10) . . ?
F2 C10 S 105.2(9) . . ?
N2 B O1 108.1(15) . . ?
N2 B C1 110.9(11) . . ?
O1 B C1 102.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S O1 B 152.1(13) . . . . ?
O2 S O1 B 2.9(19) . . . . ?
C10 S O1 B -101.5(12) . . . . ?
B N2 N3 N4 -163(6) . . . . ?
C2 N1 C1 N1 1.9(6) . . . 4_655 ?
C3 N1 C1 N1 -177.9(9) . . . 4_655 ?
C2 N1 C1 B -179.6(6) . . . . ?
C3 N1 C1 B 0.6(12) . . . . ?
C1 N1 C2 C2 -1.3(4) . . . 4_655 ?
C3 N1 C2 C2 178.5(8) . . . 4_655 ?
C1 N1 C2 C6 -179.6(5) . . . . ?
C3 N1 C2 C6 0.2(10) . . . . ?
C1 N1 C3 C4 84(2) . . . . ?
C2 N1 C3 C4 -96(2) . . . . ?
C1 N1 C3 C5 -70(2) . . . . ?
C2 N1 C3 C5 110.5(19) . . . . ?
O3 S C10 F1 47.1(13) . . . . ?
O2 S C10 F1 -178.8(12) . . . . ?
O1 S C10 F1 -65.1(10) . . . . ?
O3 S C10 F3 167.3(13) . . . . ?
O2 S C10 F3 -58.7(13) . . . . ?
O1 S C10 F3 55.0(11) . . . . ?
O3 S C10 F2 -69.9(11) . . . . ?
O2 S C10 F2 64.1(12) . . . . ?
O1 S C10 F2 177.8(8) . . . . ?
N3 N2 B O1 104.1(15) . . . . ?
N3 N2 B C1 -144.4(15) . . . . ?
S O1 B N2 -71.4(15) . . . . ?
S O1 B C1 171.5(10) . . . . ?
N1 C1 B N2 124.6(15) . . . . ?
N1 C1 B N2 -57.1(14) 4_655 . . . ?
N1 C1 B O1 -120.3(12) . . . . ?
N1 C1 B O1 58.0(13) 4_655 . . . ?
C1 N1 C2 C2 1.0(3) . 4_655 4_655 . ?
C1 N1 C2 C6 179.3(5) . 4_655 4_655 4_655 ?
C7 N1 C2 C2 176.6(9) . 4_655 4_655 . ?
C7 N1 C2 C6 -5.1(12) . 4_655 4_655 4_655 ?
C1 N1 C7 C8 -127.9(10) . 4_655 . . ?
C1 N1 C7 C9 112.5(10) . 4_655 . . ?
C2 N1 C7 C8 57.1(16) 4_655 4_655 . . ?
C2 N1 C7 C9 -62.5(14) 4_655 4_655 . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_riv1670_ImMe2iPr2BHN3_OTf_cmpd_11
_database_code_depnum_ccdc_archive 'CCDC 1514196'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C22 H41 B N7'
_chemical_formula_sum            'C54 H53 B2 F24 N7'
_chemical_formula_weight         1277.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.6084(3)
_cell_length_b                   19.7795(6)
_cell_length_c                   24.1204(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6015.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9410
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      72.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.206
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            42409
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11860
_reflns_number_gt                11579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0800P)²+2.1043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5108 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.008(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11860
_refine_ls_number_parameters     812
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
N1 N 0.8426(2) 0.56727(14) -0.16085(11) 0.0388(5) Uani 1 1 d . . . . .
N2 N 0.8225(2) 0.64013(14) -0.09477(11) 0.0431(6) Uani 1 1 d . . . . .
N3 N 0.6157(2) 0.47440(17) -0.08592(13) 0.0504(7) Uani 1 1 d . . . . .
N4 N 0.7239(2) 0.39067(14) -0.09494(12) 0.0447(6) Uani 1 1 d . . . . .
N5A N 0.8111(3) 0.5232(2) -0.00369(15) 0.0463(8) Uani 0.75 1 d . . P A 1
N6A N 0.8774(4) 0.5041(2) 0.02849(17) 0.0501(9) Uani 0.75 1 d . . P A 1
N7A N 0.9398(10) 0.4915(4) 0.0615(3) 0.090(2) Uani 0.75 1 d . . P A 1
N5B N 0.9031(7) 0.4837(5) -0.0407(4) 0.036(2) Uani 0.25 1 d D . P B 2
N6B N 0.9257(11) 0.4873(6) 0.0077(4) 0.050(3) Uani 0.25 1 d D . P B 2
N7B N 0.934(4) 0.4701(15) 0.0535(7) 0.090(2) Uani 0.25 1 d D . P B 2
C1 C 0.8243(2) 0.57310(16) -0.10595(13) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.8518(3) 0.63115(19) -0.18466(14) 0.0461(7) Uani 1 1 d . . . . .
C3 C 0.8405(3) 0.67663(18) -0.14329(15) 0.0481(8) Uani 1 1 d . . . . .
C4 C 0.8561(3) 0.50163(18) -0.18911(13) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.8545 0.4664 -0.1594 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7642(4) 0.4858(3) -0.22770(18) 0.0674(11) Uani 1 1 d . . . . .
H5A H 0.7762 0.4420 -0.2456 0.081 Uiso 1 1 calc R U . . .
H5B H 0.6981 0.4842 -0.2064 0.081 Uiso 1 1 calc R U . . .
H5C H 0.7589 0.5211 -0.2561 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9640(3) 0.4953(2) -0.2173(2) 0.0652(11) Uani 1 1 d . . . . .
H6A H 0.9694 0.4511 -0.2354 0.078 Uiso 1 1 calc R U . . .
H6B H 0.9717 0.5312 -0.2450 0.078 Uiso 1 1 calc R U . . .
H6C H 1.0202 0.4997 -0.1895 0.078 Uiso 1 1 calc R U . . .
C7 C 0.8024(4) 0.66995(19) -0.03931(16) 0.0565(9) Uani 1 1 d . . . . .
H7 H 0.7820 0.6315 -0.0146 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9009(5) 0.7006(3) -0.0144(2) 0.0861(15) Uani 1 1 d . . . . .
H8A H 0.8841 0.7196 0.0220 0.103 Uiso 1 1 calc R U . . .
H8B H 0.9554 0.6656 -0.0104 0.103 Uiso 1 1 calc R U . . .
H8C H 0.9274 0.7365 -0.0388 0.103 Uiso 1 1 calc R U . . .
C9 C 0.7078(5) 0.7182(3) -0.0399(2) 0.0775(14) Uani 1 1 d . . . . .
H9A H 0.6971 0.7368 -0.0027 0.093 Uiso 1 1 calc R U . . .
H9B H 0.7216 0.7551 -0.0660 0.093 Uiso 1 1 calc R U . . .
H9C H 0.6440 0.6936 -0.0514 0.093 Uiso 1 1 calc R U . . .
C10 C 0.8676(3) 0.6448(2) -0.24513(16) 0.0607(10) Uani 1 1 d . . . . .
H10A H 0.8665 0.6937 -0.2517 0.073 Uiso 1 1 calc R U . . .
H10B H 0.8105 0.6234 -0.2664 0.073 Uiso 1 1 calc R U . . .
H10C H 0.9361 0.6263 -0.2569 0.073 Uiso 1 1 calc R U . . .
C11 C 0.8511(4) 0.7518(2) -0.1474(2) 0.0698(12) Uani 1 1 d . . . . .
H11A H 0.8846 0.7637 -0.1827 0.084 Uiso 1 1 calc R U . . .
H11B H 0.8949 0.7684 -0.1167 0.084 Uiso 1 1 calc R U . . .
H11C H 0.7807 0.7727 -0.1454 0.084 Uiso 1 1 calc R U . . .
C21 C 0.7196(3) 0.45710(16) -0.08240(12) 0.0404(6) Uani 1 1 d . . . . .
C22 C 0.5551(3) 0.4188(3) -0.1011(2) 0.0642(10) Uani 1 1 d . . . . .
C23 C 0.6230(3) 0.3664(2) -0.10652(18) 0.0604(10) Uani 1 1 d . . . . .
C24 C 0.5773(3) 0.5441(2) -0.07396(18) 0.0590(9) Uani 1 1 d . . . . .
H24 H 0.6403 0.5701 -0.0605 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5390(5) 0.5798(3) -0.1254(2) 0.0837(16) Uani 1 1 d . . . . .
H25A H 0.5146 0.6254 -0.1157 0.100 Uiso 1 1 calc R U . . .
H25B H 0.5972 0.5831 -0.1522 0.100 Uiso 1 1 calc R U . . .
H25C H 0.4802 0.5543 -0.1418 0.100 Uiso 1 1 calc R U . . .
C26 C 0.4975(4) 0.5443(3) -0.0267(2) 0.0756(13) Uani 1 1 d . . . . .
H26A H 0.4737 0.5907 -0.0198 0.091 Uiso 1 1 calc R U . . .
H26B H 0.4365 0.5162 -0.0367 0.091 Uiso 1 1 calc R U . . .
H26C H 0.5309 0.5262 0.0068 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8232(3) 0.34989(17) -0.09334(15) 0.0470(7) Uani 1 1 d . . . . .
H27 H 0.8828 0.3827 -0.0882 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8245(4) 0.3037(2) -0.0428(2) 0.0673(11) Uani 1 1 d . . . . .
H28A H 0.8903 0.2773 -0.0425 0.081 Uiso 1 1 calc R U . . .
H28B H 0.8203 0.3310 -0.0090 0.081 Uiso 1 1 calc R U . . .
H28C H 0.7637 0.2729 -0.0444 0.081 Uiso 1 1 calc R U . . .
C29 C 0.8452(4) 0.3125(2) -0.1476(2) 0.0709(12) Uani 1 1 d . . . . .
H29A H 0.9112 0.2867 -0.1441 0.085 Uiso 1 1 calc R U . . .
H29B H 0.7864 0.2816 -0.1556 0.085 Uiso 1 1 calc R U . . .
H29C H 0.8521 0.3453 -0.1778 0.085 Uiso 1 1 calc R U . . .
C30 C 0.4378(4) 0.4182(4) -0.1096(4) 0.111(2) Uani 1 1 d . . . . .
H30A H 0.4160 0.3740 -0.1239 0.134 Uiso 1 1 calc R U . . .
H30B H 0.4183 0.4534 -0.1363 0.134 Uiso 1 1 calc R U . . .
H30C H 0.4021 0.4269 -0.0742 0.134 Uiso 1 1 calc R U . . .
C31 C 0.5971(5) 0.2949(3) -0.1231(3) 0.0874(16) Uani 1 1 d . . . . .
H31A H 0.5214 0.2865 -0.1172 0.105 Uiso 1 1 calc R U . . .
H31B H 0.6387 0.2634 -0.1005 0.105 Uiso 1 1 calc R U . . .
H31C H 0.6145 0.2883 -0.1623 0.105 Uiso 1 1 calc R U . . .
B1A B 0.8214(5) 0.5057(4) -0.0662(3) 0.0382(13) Uani 0.75 1 d . . P A 1
H1A H 0.8883 0.4795 -0.0720 0.046 Uiso 0.75 1 calc R U P A 1
B1B B 0.7966(15) 0.5129(16) -0.0571(11) 0.0382(13) Uani 0.25 1 d D . P B 2
H1B H 0.7624 0.5344 -0.0242 0.046 Uiso 0.25 1 calc R U P B 2
F41 F 0.38739(19) 0.34754(13) 0.30702(9) 0.0611(6) Uani 1 1 d . . . . .
F42 F 0.2595(2) 0.28442(14) 0.32975(10) 0.0737(7) Uani 1 1 d . . . . .
F43 F 0.3636(3) 0.25796(15) 0.26137(11) 0.1008(13) Uani 1 1 d . . . . .
F44 F -0.0854(2) 0.3344(2) 0.25334(15) 0.1110(13) Uani 1 1 d . . . . .
F45 F -0.1010(2) 0.41288(15) 0.1950(2) 0.1155(16) Uani 1 1 d . . . . .
F46 F -0.0761(2) 0.3147(2) 0.16909(19) 0.1136(15) Uani 1 1 d . . . . .
F51 F 0.5777(3) 0.30753(15) 0.11693(19) 0.1095(13) Uani 1 1 d . . . . .
F52 F 0.6027(4) 0.3450(2) 0.03665(13) 0.1158(15) Uani 1 1 d . . . . .
F53 F 0.7189(2) 0.35839(19) 0.0978(2) 0.1153(15) Uani 1 1 d . . . . .
F54 F 0.6265(4) 0.63595(19) 0.17110(16) 0.1354(19) Uani 1 1 d . . . . .
F55 F 0.5986(5) 0.6533(2) 0.0895(2) 0.172(3) Uani 1 1 d . . . . .
F56 F 0.7307(3) 0.6030(3) 0.1127(4) 0.210(4) Uani 1 1 d . . . . .
F61 F 0.2982(2) 0.59685(12) 0.33002(8) 0.0625(6) Uani 1 1 d . . . . .
F62 F 0.2414(2) 0.69800(13) 0.32230(9) 0.0678(7) Uani 1 1 d . . . . .
F63 F 0.38809(18) 0.66932(13) 0.28464(9) 0.0611(6) Uani 1 1 d . . . . .
F64 F -0.0568(2) 0.64454(19) 0.11835(15) 0.1006(12) Uani 1 1 d . . . . .
F65 F -0.0825(2) 0.67344(17) 0.20322(14) 0.0861(9) Uani 1 1 d . . . . .
F66 F 0.0029(2) 0.73755(15) 0.15000(14) 0.0857(9) Uani 1 1 d . . . . .
F71 F 0.0911(2) 0.30439(12) 0.00416(9) 0.0697(7) Uani 1 1 d . . . . .
F72 F 0.07755(19) 0.34542(12) -0.07829(8) 0.0581(5) Uani 1 1 d . . . . .
F73 F 0.2265(2) 0.30809(11) -0.04844(11) 0.0656(6) Uani 1 1 d . . . . .
F74 F 0.2466(3) 0.57767(15) -0.10898(11) 0.0800(8) Uani 1 1 d . . . . .
F75 F 0.0938(3) 0.6023(2) -0.08022(16) 0.1180(15) Uani 1 1 d . . . . .
F76 F 0.2292(6) 0.64299(14) -0.04118(13) 0.165(3) Uani 1 1 d . . . . .
C41 C 0.2263(2) 0.42596(13) 0.16963(10) 0.0289(5) Uani 1 1 d . . . . .
C42 C 0.2868(2) 0.39074(14) 0.20868(11) 0.0319(5) Uani 1 1 d . . . . .
H42 H 0.3613 0.3976 0.2097 0.038 Uiso 1 1 calc R U . . .
C43 C 0.2406(3) 0.34572(15) 0.24637(12) 0.0377(6) Uani 1 1 d . . . . .
C44 C 0.1321(3) 0.33487(15) 0.24639(13) 0.0408(6) Uani 1 1 d . . . . .
H44 H 0.1004 0.3047 0.2722 0.049 Uiso 1 1 calc R U . . .
C45 C 0.0709(2) 0.36922(15) 0.20775(13) 0.0384(6) Uani 1 1 d . . . . .
C46 C 0.1166(2) 0.41335(14) 0.17011(12) 0.0331(5) Uani 1 1 d . . . . .
H46 H 0.0726 0.4357 0.1439 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3112(3) 0.30863(17) 0.28569(13) 0.0484(8) Uani 1 1 d . . . . .
C48 C -0.0470(3) 0.35831(18) 0.20607(17) 0.0495(8) Uani 1 1 d . . . . .
C51 C 0.4019(2) 0.48651(13) 0.12505(10) 0.0292(5) Uani 1 1 d . . . . .
C52 C 0.4561(2) 0.42690(14) 0.11226(11) 0.0332(6) Uani 1 1 d . . . . .
H52 H 0.4168 0.3862 0.1086 0.040 Uiso 1 1 calc R U . . .
C53 C 0.5655(2) 0.42495(17) 0.10461(13) 0.0404(6) Uani 1 1 d . . . . .
C54 C 0.6254(2) 0.48346(19) 0.10890(13) 0.0434(7) Uani 1 1 d . . . . .
H54 H 0.7002 0.4825 0.1042 0.052 Uiso 1 1 calc R U . . .
C55 C 0.5732(3) 0.54326(18) 0.12014(13) 0.0422(7) Uani 1 1 d . . . . .
C56 C 0.4636(2) 0.54466(14) 0.12832(11) 0.0333(5) Uani 1 1 d . . . . .
H56 H 0.4302 0.5866 0.1364 0.040 Uiso 1 1 calc R U . . .
C57 C 0.6176(3) 0.3597(2) 0.08884(16) 0.0542(9) Uani 1 1 d . . . . .
C58 C 0.6333(3) 0.6082(2) 0.12364(19) 0.0589(9) Uani 1 1 d . . . . .
C61 C 0.2272(2) 0.55432(13) 0.16173(10) 0.0286(5) Uani 1 1 d . . . . .
C62 C 0.2748(2) 0.57638(13) 0.21115(10) 0.0290(5) Uani 1 1 d . . . . .
H62 H 0.3384 0.5553 0.2232 0.035 Uiso 1 1 calc R U . . .
C63 C 0.2317(2) 0.62821(14) 0.24311(11) 0.0327(5) Uani 1 1 d . . . . .
C64 C 0.1386(3) 0.65956(16) 0.22759(13) 0.0407(7) Uani 1 1 d . . . . .
H64 H 0.1088 0.6948 0.2494 0.049 Uiso 1 1 calc R U . . .
C65 C 0.0896(3) 0.63790(16) 0.17885(14) 0.0409(6) Uani 1 1 d . . . . .
C66 C 0.1328(2) 0.58701(15) 0.14692(12) 0.0338(6) Uani 1 1 d . . . . .
H66 H 0.0975 0.5737 0.1139 0.041 Uiso 1 1 calc R U . . .
C67 C 0.2888(3) 0.64854(16) 0.29490(12) 0.0404(6) Uani 1 1 d . . . . .
C68 C -0.0114(3) 0.6727(2) 0.16179(18) 0.0585(10) Uani 1 1 d . . . . .
C71 C 0.2291(2) 0.48010(13) 0.06657(11) 0.0293(5) Uani 1 1 d . . . . .
C72 C 0.1991(2) 0.41800(14) 0.04381(11) 0.0319(5) Uani 1 1 d . . . . .
H72 H 0.2005 0.3789 0.0667 0.038 Uiso 1 1 calc R U . . .
C73 C 0.1673(2) 0.41136(15) -0.01138(11) 0.0359(6) Uani 1 1 d . . . . .
C74 C 0.1642(3) 0.46719(16) -0.04575(12) 0.0403(6) Uani 1 1 d . . . . .
H74 H 0.1417 0.4630 -0.0832 0.048 Uiso 1 1 calc R U . . .
C75 C 0.1943(3) 0.52924(17) -0.02462(12) 0.0409(7) Uani 1 1 d . . . . .
C76 C 0.2272(2) 0.53535(14) 0.03037(12) 0.0352(6) Uani 1 1 d . . . . .
H76 H 0.2489 0.5784 0.0437 0.042 Uiso 1 1 calc R U . . .
C77 C 0.1403(3) 0.34291(18) -0.03302(13) 0.0465(7) Uani 1 1 d . . . . .
C78 C 0.1916(4) 0.58859(19) -0.06244(15) 0.0571(9) Uani 1 1 d . . . . .
B2 B 0.2725(2) 0.48690(14) 0.13031(11) 0.0262(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
N1 C1 1.349(4) . ?
N1 C2 1.393(4) . ?
N1 C4 1.476(4) . ?
N2 C1 1.353(4) . ?
N2 C3 1.394(4) . ?
N2 C7 1.484(5) . ?
N3 C21 1.358(5) . ?
N3 C22 1.387(5) . ?
N3 C24 1.489(5) . ?
N4 C21 1.349(4) . ?
N4 C23 1.388(5) . ?
N4 C27 1.490(5) . ?
N5A N6A 1.202(6) . ?
N5A B1A 1.553(7) . ?
N6A N7A 1.147(10) . ?
N5B N6B 1.206(11) . ?
N5B B1B 1.514(13) . ?
N6B N7B 1.159(14) . ?
C1 B1A 1.642(9) . ?
C1 B1B 1.71(3) . ?
C2 C3 1.351(5) . ?
C2 C10 1.497(5) . ?
C3 C11 1.497(5) . ?
C4 C5 1.519(5) . ?
C4 C6 1.526(5) . ?
C7 C8 1.507(7) . ?
C7 C9 1.527(6) . ?
C21 B1B 1.59(3) . ?
C21 B1A 1.650(9) . ?
C22 C23 1.352(7) . ?
C22 C30 1.493(6) . ?
C23 C31 1.505(6) . ?
C24 C25 1.508(6) . ?
C24 C26 1.521(5) . ?
C27 C28 1.524(6) . ?
C27 C29 1.528(5) . ?
F41 C47 1.334(5) . ?
F42 C47 1.336(4) . ?
F43 C47 1.336(4) . ?
F44 C48 1.326(5) . ?
F45 C48 1.304(5) . ?
F46 C48 1.294(5) . ?
F51 C57 1.333(5) . ?
F52 C57 1.305(5) . ?
F53 C57 1.295(5) . ?
F54 C58 1.272(5) . ?
F55 C58 1.291(6) . ?
F56 C58 1.259(6) . ?
F61 C67 1.333(4) . ?
F62 C67 1.324(4) . ?
F63 C67 1.340(4) . ?
F64 C68 1.317(5) . ?
F65 C68 1.342(5) . ?
F66 C68 1.327(5) . ?
F71 C77 1.330(4) . ?
F72 C77 1.349(4) . ?
F73 C77 1.339(5) . ?
F74 C78 1.337(5) . ?
F75 C78 1.334(6) . ?
F76 C78 1.283(6) . ?
C41 C42 1.397(4) . ?
C41 C46 1.406(4) . ?
C41 B2 1.641(4) . ?
C42 C43 1.399(4) . ?
C43 C44 1.385(5) . ?
C43 C47 1.493(5) . ?
C44 C45 1.388(5) . ?
C45 C46 1.385(4) . ?
C45 C48 1.502(4) . ?
C51 C56 1.391(4) . ?
C51 C52 1.397(4) . ?
C51 B2 1.637(4) . ?
C52 C53 1.393(4) . ?
C53 C54 1.386(5) . ?
C53 C57 1.497(5) . ?
C54 C55 1.381(5) . ?
C55 C56 1.395(4) . ?
C55 C58 1.494(5) . ?
C61 C66 1.401(4) . ?
C61 C62 1.404(4) . ?
C61 B2 1.637(4) . ?
C62 C63 1.393(4) . ?
C63 C64 1.379(4) . ?
C63 C67 1.497(4) . ?
C64 C65 1.395(4) . ?
C65 C66 1.380(4) . ?
C65 C68 1.505(5) . ?
C71 C72 1.397(4) . ?
C71 C76 1.399(4) . ?
C71 B2 1.637(4) . ?
C72 C73 1.396(4) . ?
C73 C74 1.381(4) . ?
C73 C77 1.491(4) . ?
C74 C75 1.382(5) . ?
C75 C76 1.395(4) . ?
C75 C78 1.487(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 110.0(3) . . ?
C1 N1 C4 123.2(3) . . ?
C2 N1 C4 126.7(3) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C7 124.9(3) . . ?
C3 N2 C7 125.4(3) . . ?
C21 N3 C22 110.4(3) . . ?
C21 N3 C24 122.3(3) . . ?
C22 N3 C24 127.3(3) . . ?
C21 N4 C23 110.2(3) . . ?
C21 N4 C27 123.7(3) . . ?
C23 N4 C27 126.0(3) . . ?
N6A N5A B1A 119.9(5) . . ?
N7A N6A N5A 173.7(6) . . ?
N6B N5B B1B 116.1(14) . . ?
N7B N6B N5B 158(2) . . ?
N1 C1 N2 106.4(3) . . ?
N1 C1 B1A 120.5(3) . . ?
N2 C1 B1A 132.8(3) . . ?
N1 C1 B1B 130.6(10) . . ?
N2 C1 B1B 122.8(10) . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 C10 127.8(3) . . ?
N1 C2 C10 125.2(4) . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 C11 127.1(4) . . ?
N2 C3 C11 125.8(4) . . ?
N1 C4 C5 112.1(3) . . ?
N1 C4 C6 112.3(3) . . ?
C5 C4 C6 113.0(3) . . ?
N2 C7 C8 112.2(4) . . ?
N2 C7 C9 111.9(4) . . ?
C8 C7 C9 113.4(4) . . ?
N4 C21 N3 105.7(3) . . ?
N4 C21 B1B 137.5(7) . . ?
N3 C21 B1B 116.0(7) . . ?
N4 C21 B1A 126.1(4) . . ?
N3 C21 B1A 128.2(4) . . ?
C23 C22 N3 106.6(3) . . ?
C23 C22 C30 127.4(5) . . ?
N3 C22 C30 126.0(5) . . ?
C22 C23 N4 107.2(4) . . ?
C22 C23 C31 127.5(4) . . ?
N4 C23 C31 125.3(4) . . ?
N3 C24 C25 112.2(4) . . ?
N3 C24 C26 111.3(4) . . ?
C25 C24 C26 113.8(4) . . ?
N4 C27 C28 110.8(3) . . ?
N4 C27 C29 113.1(3) . . ?
C28 C27 C29 113.1(4) . . ?
N5A B1A C1 112.8(5) . . ?
N5A B1A C21 107.1(4) . . ?
C1 B1A C21 110.6(4) . . ?
N5B B1B C21 112.1(18) . . ?
N5B B1B C1 105.3(15) . . ?
C21 B1B C1 110.1(15) . . ?
C42 C41 C46 116.3(2) . . ?
C42 C41 B2 124.2(2) . . ?
C46 C41 B2 119.0(2) . . ?
C41 C42 C43 121.9(3) . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 C47 120.8(3) . . ?
C42 C43 C47 118.5(3) . . ?
C43 C44 C45 118.2(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 C48 119.0(3) . . ?
C44 C45 C48 119.9(3) . . ?
C45 C46 C41 121.8(3) . . ?
F41 C47 F42 104.6(3) . . ?
F41 C47 F43 104.3(4) . . ?
F42 C47 F43 108.8(3) . . ?
F41 C47 C43 113.0(3) . . ?
F42 C47 C43 113.0(3) . . ?
F43 C47 C43 112.6(3) . . ?
F46 C48 F45 105.2(4) . . ?
F46 C48 F44 104.5(4) . . ?
F45 C48 F44 106.4(4) . . ?
F46 C48 C45 113.3(3) . . ?
F45 C48 C45 113.8(3) . . ?
F44 C48 C45 112.9(3) . . ?
C56 C51 C52 115.9(2) . . ?
C56 C51 B2 123.3(2) . . ?
C52 C51 B2 120.5(2) . . ?
C53 C52 C51 122.5(3) . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 C57 120.0(3) . . ?
C52 C53 C57 119.5(3) . . ?
C55 C54 C53 118.1(3) . . ?
C54 C55 C56 121.1(3) . . ?
C54 C55 C58 120.4(3) . . ?
C56 C55 C58 118.5(3) . . ?
C51 C56 C55 121.9(3) . . ?
F53 C57 F52 107.4(4) . . ?
F53 C57 F51 105.8(4) . . ?
F52 C57 F51 105.3(4) . . ?
F53 C57 C53 114.0(4) . . ?
F52 C57 C53 111.9(3) . . ?
F51 C57 C53 111.9(3) . . ?
F56 C58 F54 106.8(5) . . ?
F56 C58 F55 104.7(6) . . ?
F54 C58 F55 104.7(5) . . ?
F56 C58 C55 114.4(4) . . ?
F54 C58 C55 112.8(3) . . ?
F55 C58 C55 112.7(4) . . ?
C66 C61 C62 115.8(2) . . ?
C66 C61 B2 123.7(2) . . ?
C62 C61 B2 119.8(2) . . ?
C63 C62 C61 122.2(2) . . ?
C64 C63 C62 120.8(3) . . ?
C64 C63 C67 121.0(3) . . ?
C62 C63 C67 118.2(3) . . ?
C63 C64 C65 117.9(3) . . ?
C66 C65 C64 121.3(3) . . ?
C66 C65 C68 121.0(3) . . ?
C64 C65 C68 117.7(3) . . ?
C65 C66 C61 122.0(3) . . ?
F62 C67 F61 106.8(3) . . ?
F62 C67 F63 106.7(3) . . ?
F61 C67 F63 105.6(3) . . ?
F62 C67 C63 113.4(3) . . ?
F61 C67 C63 111.5(3) . . ?
F63 C67 C63 112.2(2) . . ?
F64 C68 F66 107.3(4) . . ?
F64 C68 F65 107.9(4) . . ?
F66 C68 F65 103.9(3) . . ?
F64 C68 C65 113.1(3) . . ?
F66 C68 C65 112.7(3) . . ?
F65 C68 C65 111.5(4) . . ?
C72 C71 C76 115.9(2) . . ?
C72 C71 B2 122.1(2) . . ?
C76 C71 B2 121.8(2) . . ?
C73 C72 C71 122.3(3) . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 C77 120.6(3) . . ?
C72 C73 C77 119.0(3) . . ?
C73 C74 C75 118.7(3) . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 C78 118.0(3) . . ?
C76 C75 C78 121.4(3) . . ?
C75 C76 C71 122.1(3) . . ?
F71 C77 F73 105.7(3) . . ?
F71 C77 F72 107.1(3) . . ?
F73 C77 F72 105.6(3) . . ?
F71 C77 C73 113.0(3) . . ?
F73 C77 C73 112.2(3) . . ?
F72 C77 C73 112.6(3) . . ?
F76 C78 F75 107.4(5) . . ?
F76 C78 F74 106.2(4) . . ?
F75 C78 F74 104.0(3) . . ?
F76 C78 C75 114.1(3) . . ?
F75 C78 C75 112.3(4) . . ?
F74 C78 C75 112.1(3) . . ?
C61 B2 C51 112.8(2) . . ?
C61 B2 C71 112.6(2) . . ?
C51 B2 C71 105.1(2) . . ?
C61 B2 C41 101.9(2) . . ?
C51 B2 C41 113.3(2) . . ?
C71 B2 C41 111.3(2) . . ?

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
B1B N5B N6B N7B 95(7) . . . . ?
C2 N1 C1 N2 -0.4(4) . . . . ?
C4 N1 C1 N2 176.6(3) . . . . ?
C2 N1 C1 B1A -174.1(4) . . . . ?
C4 N1 C1 B1A 2.9(5) . . . . ?
C2 N1 C1 B1B 174.4(8) . . . . ?
C4 N1 C1 B1B -8.5(9) . . . . ?
C3 N2 C1 N1 -0.3(4) . . . . ?
C7 N2 C1 N1 178.7(3) . . . . ?
C3 N2 C1 B1A 172.3(4) . . . . ?
C7 N2 C1 B1A -8.7(6) . . . . ?
C3 N2 C1 B1B -175.7(8) . . . . ?
C7 N2 C1 B1B 3.3(9) . . . . ?
C1 N1 C2 C3 1.0(4) . . . . ?
C4 N1 C2 C3 -175.9(3) . . . . ?
C1 N1 C2 C10 -177.2(3) . . . . ?
C4 N1 C2 C10 5.9(5) . . . . ?
N1 C2 C3 N2 -1.1(4) . . . . ?
C10 C2 C3 N2 177.0(4) . . . . ?
N1 C2 C3 C11 175.7(4) . . . . ?
C10 C2 C3 C11 -6.1(7) . . . . ?
C1 N2 C3 C2 0.9(4) . . . . ?
C7 N2 C3 C2 -178.1(3) . . . . ?
C1 N2 C3 C11 -176.0(4) . . . . ?
C7 N2 C3 C11 5.0(6) . . . . ?
C1 N1 C4 C5 111.3(4) . . . . ?
C2 N1 C4 C5 -72.1(4) . . . . ?
C1 N1 C4 C6 -120.2(4) . . . . ?
C2 N1 C4 C6 56.3(4) . . . . ?
C1 N2 C7 C8 108.7(5) . . . . ?
C3 N2 C7 C8 -72.5(5) . . . . ?
C1 N2 C7 C9 -122.6(4) . . . . ?
C3 N2 C7 C9 56.3(5) . . . . ?
C23 N4 C21 N3 0.2(4) . . . . ?
C27 N4 C21 N3 -176.9(3) . . . . ?
C23 N4 C21 B1B 168.5(15) . . . . ?
C27 N4 C21 B1B -8.7(16) . . . . ?
C23 N4 C21 B1A -179.8(4) . . . . ?
C27 N4 C21 B1A 3.1(5) . . . . ?
C22 N3 C21 N4 -0.4(4) . . . . ?
C24 N3 C21 N4 178.9(3) . . . . ?
C22 N3 C21 B1B -171.6(12) . . . . ?
C24 N3 C21 B1B 7.7(12) . . . . ?
C22 N3 C21 B1A 179.6(4) . . . . ?
C24 N3 C21 B1A -1.0(6) . . . . ?
C21 N3 C22 C23 0.5(5) . . . . ?
C24 N3 C22 C23 -178.8(4) . . . . ?
C21 N3 C22 C30 -179.4(5) . . . . ?
C24 N3 C22 C30 1.3(8) . . . . ?
N3 C22 C23 N4 -0.3(5) . . . . ?
C30 C22 C23 N4 179.6(6) . . . . ?
N3 C22 C23 C31 -179.2(5) . . . . ?
C30 C22 C23 C31 0.7(9) . . . . ?
C21 N4 C23 C22 0.1(5) . . . . ?
C27 N4 C23 C22 177.1(3) . . . . ?
C21 N4 C23 C31 178.9(4) . . . . ?
C27 N4 C23 C31 -4.0(7) . . . . ?
C21 N3 C24 C25 110.7(5) . . . . ?
C22 N3 C24 C25 -70.0(5) . . . . ?
C21 N3 C24 C26 -120.5(4) . . . . ?
C22 N3 C24 C26 58.8(6) . . . . ?
C21 N4 C27 C28 105.6(4) . . . . ?
C23 N4 C27 C28 -71.1(5) . . . . ?
C21 N4 C27 C29 -126.3(4) . . . . ?
C23 N4 C27 C29 57.1(5) . . . . ?
N6A N5A B1A C1 -122.0(5) . . . . ?
N6A N5A B1A C21 116.0(5) . . . . ?
N1 C1 B1A N5A 174.0(4) . . . . ?
N2 C1 B1A N5A 2.2(7) . . . . ?
N1 C1 B1A C21 -66.1(4) . . . . ?
N2 C1 B1A C21 122.2(4) . . . . ?
N4 C21 B1A N5A -110.1(4) . . . . ?
N3 C21 B1A N5A 69.8(6) . . . . ?
N4 C21 B1A C1 126.7(4) . . . . ?
N3 C21 B1A C1 -53.4(5) . . . . ?
N6B N5B B1B C21 -118.1(17) . . . . ?
N6B N5B B1B C1 122.2(15) . . . . ?
N4 C21 B1B N5B -2(3) . . . . ?
N3 C21 B1B N5B 164.9(12) . . . . ?
N4 C21 B1B C1 114.4(11) . . . . ?
N3 C21 B1B C1 -78.2(12) . . . . ?
N1 C1 B1B N5B 82.1(19) . . . . ?
N2 C1 B1B N5B -103.8(14) . . . . ?
N1 C1 B1B C21 -39.0(12) . . . . ?
N2 C1 B1B C21 135.1(10) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
B2 C41 C42 C43 171.1(2) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C41 C42 C43 C47 178.3(3) . . . . ?
C42 C43 C44 C45 0.7(5) . . . . ?
C47 C43 C44 C45 -178.0(3) . . . . ?
C43 C44 C45 C46 -0.1(5) . . . . ?
C43 C44 C45 C48 179.4(3) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C48 C45 C46 C41 179.8(3) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
B2 C41 C46 C45 -171.0(2) . . . . ?
C44 C43 C47 F41 -139.4(3) . . . . ?
C42 C43 C47 F41 41.9(4) . . . . ?
C44 C43 C47 F42 -20.9(4) . . . . ?
C42 C43 C47 F42 160.3(3) . . . . ?
C44 C43 C47 F43 102.8(4) . . . . ?
C42 C43 C47 F43 -76.0(4) . . . . ?
C46 C45 C48 F46 82.5(4) . . . . ?
C44 C45 C48 F46 -97.0(4) . . . . ?
C46 C45 C48 F45 -37.6(5) . . . . ?
C44 C45 C48 F45 142.9(4) . . . . ?
C46 C45 C48 F44 -159.0(3) . . . . ?
C44 C45 C48 F44 21.5(5) . . . . ?
C56 C51 C52 C53 1.6(4) . . . . ?
B2 C51 C52 C53 176.7(3) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C51 C52 C53 C57 -177.7(3) . . . . ?
C52 C53 C54 C55 -0.9(5) . . . . ?
C57 C53 C54 C55 176.0(3) . . . . ?
C53 C54 C55 C56 1.6(5) . . . . ?
C53 C54 C55 C58 -178.3(3) . . . . ?
C52 C51 C56 C55 -0.9(4) . . . . ?
B2 C51 C56 C55 -175.8(3) . . . . ?
C54 C55 C56 C51 -0.6(5) . . . . ?
C58 C55 C56 C51 179.2(3) . . . . ?
C54 C53 C57 F53 21.4(6) . . . . ?
C52 C53 C57 F53 -161.7(4) . . . . ?
C54 C53 C57 F52 -100.7(5) . . . . ?
C52 C53 C57 F52 76.2(5) . . . . ?
C54 C53 C57 F51 141.4(4) . . . . ?
C52 C53 C57 F51 -41.7(5) . . . . ?
C54 C55 C58 F56 3.6(7) . . . . ?
C56 C55 C58 F56 -176.3(6) . . . . ?
C54 C55 C58 F54 -118.8(5) . . . . ?
C56 C55 C58 F54 61.4(6) . . . . ?
C54 C55 C58 F55 123.0(5) . . . . ?
C56 C55 C58 F55 -56.9(6) . . . . ?
C66 C61 C62 C63 -0.9(4) . . . . ?
B2 C61 C62 C63 -172.0(2) . . . . ?
C61 C62 C63 C64 0.9(4) . . . . ?
C61 C62 C63 C67 -179.5(3) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C67 C63 C64 C65 -179.9(3) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C63 C64 C65 C68 -179.4(3) . . . . ?
C64 C65 C66 C61 0.4(5) . . . . ?
C68 C65 C66 C61 179.5(3) . . . . ?
C62 C61 C66 C65 0.2(4) . . . . ?
B2 C61 C66 C65 170.9(3) . . . . ?
C64 C63 C67 F62 -0.3(4) . . . . ?
C62 C63 C67 F62 -179.9(3) . . . . ?
C64 C63 C67 F61 120.4(3) . . . . ?
C62 C63 C67 F61 -59.2(4) . . . . ?
C64 C63 C67 F63 -121.3(3) . . . . ?
C62 C63 C67 F63 59.1(4) . . . . ?
C66 C65 C68 F64 6.9(6) . . . . ?
C64 C65 C68 F64 -173.9(4) . . . . ?
C66 C65 C68 F66 -114.9(4) . . . . ?
C64 C65 C68 F66 64.2(5) . . . . ?
C66 C65 C68 F65 128.7(4) . . . . ?
C64 C65 C68 F65 -52.2(5) . . . . ?
C76 C71 C72 C73 -1.1(4) . . . . ?
B2 C71 C72 C73 -176.6(3) . . . . ?
C71 C72 C73 C74 -0.2(5) . . . . ?
C71 C72 C73 C77 177.9(3) . . . . ?
C72 C73 C74 C75 0.8(5) . . . . ?
C77 C73 C74 C75 -177.2(3) . . . . ?
C73 C74 C75 C76 -0.1(5) . . . . ?
C73 C74 C75 C78 179.2(3) . . . . ?
C74 C75 C76 C71 -1.3(5) . . . . ?
C78 C75 C76 C71 179.4(3) . . . . ?
C72 C71 C76 C75 1.9(4) . . . . ?
B2 C71 C76 C75 177.3(3) . . . . ?
C74 C73 C77 F71 -145.1(3) . . . . ?
C72 C73 C77 F71 36.8(4) . . . . ?
C74 C73 C77 F73 95.4(4) . . . . ?
C72 C73 C77 F73 -82.7(4) . . . . ?
C74 C73 C77 F72 -23.7(4) . . . . ?
C72 C73 C77 F72 158.3(3) . . . . ?
C74 C75 C78 F76 -174.3(5) . . . . ?
C76 C75 C78 F76 5.0(6) . . . . ?
C74 C75 C78 F75 63.1(5) . . . . ?
C76 C75 C78 F75 -117.6(4) . . . . ?
C74 C75 C78 F74 -53.5(5) . . . . ?
C76 C75 C78 F74 125.8(4) . . . . ?
C66 C61 B2 C51 143.2(3) . . . . ?
C62 C61 B2 C51 -46.4(3) . . . . ?
C66 C61 B2 C71 24.5(3) . . . . ?
C62 C61 B2 C71 -165.2(2) . . . . ?
C66 C61 B2 C41 -94.9(3) . . . . ?
C62 C61 B2 C41 75.4(3) . . . . ?
C56 C51 B2 C61 -21.3(3) . . . . ?
C52 C51 B2 C61 164.1(2) . . . . ?
C56 C51 B2 C71 101.8(3) . . . . ?
C52 C51 B2 C71 -72.8(3) . . . . ?
C56 C51 B2 C41 -136.4(3) . . . . ?
C52 C51 B2 C41 48.9(3) . . . . ?
C72 C71 B2 C61 -140.0(2) . . . . ?
C76 C71 B2 C61 44.8(3) . . . . ?
C72 C71 B2 C51 96.8(3) . . . . ?
C76 C71 B2 C51 -78.4(3) . . . . ?
C72 C71 B2 C41 -26.2(3) . . . . ?
C76 C71 B2 C41 158.6(2) . . . . ?
C42 C41 B2 C61 -102.0(3) . . . . ?
C46 C41 B2 C61 69.3(3) . . . . ?
C42 C41 B2 C51 19.5(3) . . . . ?
C46 C41 B2 C51 -169.2(2) . . . . ?
C42 C41 B2 C71 137.7(2) . . . . ?
C46 C41 B2 C71 -51.1(3) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv1638_ImMe2iPr2BH2NH2BArF3_cmpd_5
_database_code_depnum_ccdc_archive 'CCDC 1514192'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35.38 H33.75 B2 Cl0.75 F18 N3'
_chemical_formula_weight         891.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   25.1883(19)
_cell_length_b                   12.1920(9)
_cell_length_c                   26.4276(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.253(3)
_cell_angle_gamma                90
_cell_volume                     8031.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9457
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      73.87

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             3614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.255
_exptl_absorpt_coefficient_mu    1.738
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5450
_exptl_absorpt_correction_T_max  0.6769
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            28202
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         74.028
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7870
_reflns_number_gt                7250
_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    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0760P)²+13.2755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7870
_refine_ls_number_parameters     670
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1632
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_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
F21A F 0.18750(7) 0.0309(2) -0.00450(6) 0.0621(6) Uani 0.8 1 d . . P A 1
F22A F 0.11559(8) 0.0984(3) 0.01838(8) 0.0650(7) Uani 0.8 1 d . . P A 1
F23A F 0.13454(8) -0.07073(18) 0.02973(7) 0.0616(5) Uani 0.8 1 d . . P A 1
F21B F 0.1137(6) 0.1256(19) 0.0223(11) 0.198(14) Uiso 0.2 1 d D . P A 2
F22B F 0.1619(9) -0.0203(11) 0.0108(9) 0.177(9) Uiso 0.2 1 d D . P A 2
F23B F 0.1931(6) 0.1435(12) -0.0007(6) 0.131(5) Uiso 0.2 1 d D . P A 2
F24A F 0.18694(12) 0.2021(2) 0.25071(8) 0.0632(6) Uani 0.8 1 d . U P A 1
F25A F 0.11523(11) 0.1920(5) 0.20113(18) 0.179(2) Uani 0.8 1 d . U P A 1
F26A F 0.1701(2) 0.3168(3) 0.19473(14) 0.1485(19) Uani 0.8 1 d . U P A 1
F24B F 0.1211(3) 0.2570(5) 0.1784(2) 0.0361(14) Uiso 0.2 1 d D . P A 2
F25B F 0.1983(3) 0.3176(6) 0.2011(3) 0.0386(16) Uiso 0.2 1 d D . P A 2
F26B F 0.1660(4) 0.1776(8) 0.2436(4) 0.063(3) Uiso 0.2 1 d D . P A 2
F31A F 0.23828(7) -0.39500(17) 0.21454(7) 0.0641(5) Uani 0.9 1 d . . P B 1
F32A F 0.32003(8) -0.4244(2) 0.24250(8) 0.0777(7) Uani 0.9 1 d . . P B 1
F33A F 0.27866(11) -0.52127(14) 0.18158(8) 0.0778(6) Uani 0.9 1 d . . P B 1
F31B F 0.3171(6) -0.5128(10) 0.2036(6) 0.063(4) Uiso 0.1 1 d D . P B 2
F32B F 0.2344(4) -0.4571(18) 0.1945(10) 0.112(9) Uiso 0.1 1 d D . P B 2
F33B F 0.2944(9) -0.3750(19) 0.2489(6) 0.118(10) Uiso 0.1 1 d D . P B 2
F34A F 0.30722(9) -0.26656(16) -0.00879(6) 0.0640(5) Uani 0.9 1 d . . P C 1
F35A F 0.31609(15) -0.43076(17) 0.01599(9) 0.0965(9) Uani 0.9 1 d . . P C 1
F36A F 0.38349(8) -0.3213(3) 0.02229(8) 0.0969(10) Uani 0.9 1 d . . P C 1
F34B F 0.3800(4) -0.3876(11) 0.0360(7) 0.062(5) Uiso 0.1 1 d D . P C 2
F35B F 0.3391(7) -0.2464(11) -0.0039(7) 0.085(7) Uiso 0.1 1 d D . P C 2
F36B F 0.2959(5) -0.4000(11) 0.0046(7) 0.058(5) Uiso 0.1 1 d D . P C 2
F41A F 0.53948(11) 0.0549(2) 0.06800(15) 0.1189(12) Uani 0.9 1 d . . P D 1
F42A F 0.53019(9) -0.0610(3) 0.12656(10) 0.1069(10) Uani 0.9 1 d . . P D 1
F43A F 0.49206(9) -0.0881(2) 0.05284(10) 0.0849(7) Uani 0.9 1 d . . P D 1
F41B F 0.5060(14) -0.1189(8) 0.0876(11) 0.187(19) Uiso 0.1 1 d D . P D 2
F42B F 0.5123(11) 0.023(2) 0.0378(4) 0.118(9) Uiso 0.1 1 d D . P D 2
F43B F 0.5467(6) 0.0307(16) 0.1185(6) 0.075(5) Uiso 0.1 1 d D . P D 2
F44A F 0.4171(8) 0.3971(5) 0.1319(3) 0.159(4) Uani 0.5 1 d . . P E 1
F45A F 0.4242(6) 0.3748(6) 0.0555(4) 0.127(3) Uani 0.5 1 d . . P E 1
F46A F 0.3488(2) 0.3688(4) 0.0794(5) 0.105(2) Uani 0.5 1 d . . P E 1
F44B F 0.3832(7) 0.3585(6) 0.0447(3) 0.152(3) Uani 0.5 1 d . . P E 2
F45B F 0.3706(5) 0.3838(4) 0.1204(6) 0.124(3) Uani 0.5 1 d . . P E 2
F46B F 0.4479(3) 0.3855(5) 0.1041(8) 0.161(6) Uani 0.5 1 d . . P E 2
N1 N 0.47076(7) 0.06769(14) 0.29384(6) 0.0341(4) Uani 1 1 d . . . . .
N2 N 0.42341(7) -0.01273(15) 0.34461(6) 0.0370(4) Uani 1 1 d . . . . .
N3 N 0.34741(6) -0.00819(13) 0.22062(6) 0.0278(3) Uani 1 1 d . . . . .
H3NA H 0.3210(10) -0.0235(19) 0.2386(9) 0.033(6) Uiso 1 1 d . . . . .
H3NB H 0.3537(10) 0.066(2) 0.2267(10) 0.044(7) Uiso 1 1 d . . . . .
C1 C 0.43045(7) -0.00504(16) 0.29503(7) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.48958(9) 0.10504(19) 0.34282(8) 0.0422(5) Uani 1 1 d . . . . .
C3 C 0.45991(9) 0.0548(2) 0.37454(8) 0.0445(5) Uani 1 1 d . . . . .
C4 C 0.49053(9) 0.10107(19) 0.24569(8) 0.0422(5) Uani 1 1 d . . . . .
H4 H 0.4694 0.0581 0.2175 0.051 Uiso 1 1 calc R U . . .
C5 C 0.47956(12) 0.2212(2) 0.23359(10) 0.0568(6) Uani 1 1 d . . . . .
H5A H 0.4931 0.2401 0.2017 0.068 Uiso 1 1 calc R U . . .
H5B H 0.4408 0.2347 0.2297 0.068 Uiso 1 1 calc R U . . .
H5C H 0.4977 0.2664 0.2615 0.068 Uiso 1 1 calc R U . . .
C6 C 0.54887(12) 0.0697(3) 0.24643(13) 0.0722(8) Uani 1 1 d . . . . .
H6A H 0.5608 0.0926 0.2143 0.087 Uiso 1 1 calc R U . . .
H6B H 0.5708 0.1061 0.2752 0.087 Uiso 1 1 calc R U . . .
H6C H 0.5527 -0.0100 0.2502 0.087 Uiso 1 1 calc R U . . .
C7 C 0.38322(10) -0.0873(2) 0.36216(8) 0.0467(5) Uani 1 1 d . . . . .
H7 H 0.3596 -0.1132 0.3308 0.056 Uiso 1 1 calc R U . . .
C8 C 0.34709(12) -0.0291(3) 0.39498(10) 0.0651(8) Uani 1 1 d . . . . .
H8A H 0.3213 -0.0816 0.4056 0.078 Uiso 1 1 calc R U . . .
H8B H 0.3690 0.0017 0.4253 0.078 Uiso 1 1 calc R U . . .
H8C H 0.3277 0.0301 0.3752 0.078 Uiso 1 1 calc R U . . .
C9 C 0.41030(13) -0.1887(3) 0.38765(12) 0.0677(8) Uani 1 1 d . . . . .
H9A H 0.3831 -0.2368 0.3990 0.081 Uiso 1 1 calc R U . . .
H9B H 0.4291 -0.2280 0.3632 0.081 Uiso 1 1 calc R U . . .
H9C H 0.4361 -0.1666 0.4172 0.081 Uiso 1 1 calc R U . . .
C10 C 0.53492(12) 0.1837(3) 0.35613(11) 0.0653(8) Uani 1 1 d . . . . .
H10A H 0.5289 0.2489 0.3344 0.078 Uiso 1 1 calc R U . . .
H10B H 0.5686 0.1485 0.3506 0.078 Uiso 1 1 calc R U . . .
H10C H 0.5370 0.2052 0.3921 0.078 Uiso 1 1 calc R U . . .
C11 C 0.46503(14) 0.0670(3) 0.43156(9) 0.0702(8) Uani 1 1 d . . . . .
H11A H 0.4611 -0.0050 0.4471 0.084 Uiso 1 1 calc R U . . .
H11B H 0.4370 0.1164 0.4402 0.084 Uiso 1 1 calc R U . . .
H11C H 0.5003 0.0975 0.4446 0.084 Uiso 1 1 calc R U . . .
C21A C 0.2683(2) 0.0368(5) 0.1467(2) 0.0276(15) Uani 0.8 1 d . . P A 1
C22A C 0.23778(13) 0.0148(4) 0.09823(16) 0.0314(15) Uani 0.8 1 d . . P A 1
H22A H 0.2532 -0.0301 0.0748 0.038 Uiso 0.8 1 calc R U P A 1
C23A C 0.18645(12) 0.0559(4) 0.08363(10) 0.0315(6) Uani 0.8 1 d . . P A 1
C24A C 0.16243(12) 0.1224(3) 0.11689(11) 0.0289(5) Uani 0.8 1 d . . P A 1
H24A H 0.1279 0.1530 0.1068 0.035 Uiso 0.8 1 calc R U P A 1
C25A C 0.1903(2) 0.1423(3) 0.16471(14) 0.0323(13) Uani 0.8 1 d . . P A 1
C26A C 0.24196(18) 0.1012(5) 0.17898(15) 0.0308(15) Uani 0.8 1 d . . P A 1
H26A H 0.2600 0.1178 0.2122 0.037 Uiso 0.8 1 calc R U P A 1
C27A C 0.15566(11) 0.0289(3) 0.03175(10) 0.0431(7) Uani 0.8 1 d . . P A 1
C28A C 0.16576(17) 0.2118(5) 0.20197(17) 0.0544(18) Uani 0.8 1 d . U P A 1
C21B C 0.2644(7) 0.0248(17) 0.1436(7) 0.020(6) Uiso 0.2 1 d G . P A 2
C22B C 0.2375(6) 0.0245(13) 0.0939(6) 0.057(12) Uiso 0.2 1 d G . P A 2
H22B H 0.2507 -0.0183 0.0684 0.069 Uiso 0.2 1 calc R U P A 2
C23B C 0.1912(5) 0.0868(9) 0.0815(4) 0.040(5) Uiso 0.2 1 d DG . P A 2
C24B C 0.1719(4) 0.1495(7) 0.1189(5) 0.048(6) Uiso 0.2 1 d G . P A 2
H24B H 0.1403 0.1921 0.1104 0.058 Uiso 0.2 1 calc R U P A 2
C25B C 0.1989(6) 0.1498(9) 0.1686(4) 0.036(7) Uiso 0.2 1 d DG . P A 2
C26B C 0.2451(7) 0.0875(15) 0.1810(5) 0.035(8) Uiso 0.2 1 d G . P A 2
H26B H 0.2635 0.0877 0.2150 0.041 Uiso 0.2 1 calc R U P A 2
C27B C 0.1637(5) 0.0842(11) 0.0277(4) 0.062(4) Uiso 0.2 1 d D . P A 2
C28B C 0.1695(4) 0.2231(9) 0.1989(5) 0.071(11) Uiso 0.2 1 d D . P A 2
C31 C 0.32283(7) -0.15008(15) 0.14396(7) 0.0276(4) Uani 1 1 d . . . . .
C32 C 0.30801(7) -0.23002(15) 0.17707(7) 0.0302(4) Uani 1 1 d . . . . .
H32 H 0.3024 -0.2092 0.2106 0.036 Uiso 1 1 calc R U . . .
C33 C 0.30115(8) -0.33944(16) 0.16239(8) 0.0337(4) Uani 1 1 d . . . . .
C34 C 0.30824(8) -0.37387(16) 0.11393(8) 0.0365(4) Uani 1 1 d . . . . .
H34 H 0.3035 -0.4486 0.1041 0.044 Uiso 1 1 calc R U . . .
C35 C 0.32237(8) -0.29598(16) 0.08031(7) 0.0347(4) Uani 1 1 d . . . . .
C36 C 0.32952(8) -0.18648(16) 0.09504(7) 0.0308(4) Uani 1 1 d . . . . .
H36 H 0.3393 -0.1349 0.0711 0.037 Uiso 1 1 calc R U . . .
C37 C 0.28590(9) -0.41999(18) 0.20049(9) 0.0425(5) Uani 1 1 d D . . . .
C38 C 0.33248(11) -0.3296(2) 0.02799(8) 0.0472(5) Uani 1 1 d D . . . .
C41 C 0.37128(7) 0.04597(15) 0.13185(7) 0.0287(4) Uani 1 1 d . . . . .
C42 C 0.41723(8) -0.00485(17) 0.11921(7) 0.0322(4) Uani 1 1 d . . . . .
H42 H 0.4219 -0.0813 0.1252 0.039 Uiso 1 1 calc R U . . .
C43 C 0.45646(8) 0.05284(19) 0.09817(8) 0.0389(5) Uani 1 1 d . . . . .
C44 C 0.45106(9) 0.1637(2) 0.08885(8) 0.0449(5) Uani 1 1 d . . . . .
H44 H 0.4776 0.2030 0.0741 0.054 Uiso 1 1 calc R U . . .
C45 C 0.40635(9) 0.21629(18) 0.10130(9) 0.0440(5) Uani 1 1 d . . . . .
C46 C 0.36696(8) 0.15877(16) 0.12225(8) 0.0356(4) Uani 1 1 d . . . . .
H46 H 0.3364 0.1971 0.1302 0.043 Uiso 1 1 calc R U . . .
C47 C 0.50435(11) -0.0081(3) 0.08573(11) 0.0588(7) Uani 1 1 d D . . . .
C48 C 0.40090(14) 0.3370(2) 0.09258(15) 0.0720(9) Uani 1 1 d . . . . .
B1 B 0.39964(9) -0.07431(18) 0.24697(8) 0.0301(4) Uani 1 1 d . . . . .
H1BA H 0.4266(9) -0.0874(18) 0.2183(9) 0.033(6) Uiso 1 1 d . . . . .
H1BB H 0.3868(9) -0.154(2) 0.2608(9) 0.037(6) Uiso 1 1 d . . . . .
B2 B 0.32723(8) -0.02052(16) 0.15978(7) 0.0263(4) Uani 1 1 d . . . . .
Cl1S Cl 0.2269(6) 0.3385(4) 0.0448(6) 0.106(2) Uani 0.375 1 d D . P F -1
Cl2S Cl 0.2639(6) 0.3419(4) -0.0539(6) 0.106(2) Uani 0.375 1 d D . P F -1
C1S C 0.2432(16) 0.2672(7) -0.0060(9) 0.100(8) Uani 0.375 1 d D . P F -1
H1SA H 0.2115 0.2237 -0.0206 0.120 Uiso 0.375 1 calc R U P F -1
H1SB H 0.2720 0.2147 0.0068 0.120 Uiso 0.375 1 calc R U P F -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
F21A C27A 1.335(3) . ?
F22A C27A 1.326(4) . ?
F23A C27A 1.325(5) . ?
F21B C27B 1.346(9) . ?
F22B C27B 1.349(9) . ?
F23B C27B 1.339(9) . ?
F24A C28A 1.327(4) . ?
F25A C28A 1.292(6) . ?
F26A C28A 1.302(7) . ?
F24B C28B 1.328(10) . ?
F25B C28B 1.358(9) . ?
F26B C28B 1.320(9) . ?
F31A C37 1.341(3) . ?
F32A C37 1.304(3) . ?
F33A C37 1.335(3) . ?
F31B C37 1.374(8) . ?
F32B C37 1.363(9) . ?
F33B C37 1.380(9) . ?
F34A C38 1.327(3) . ?
F35A C38 1.325(3) . ?
F36A C38 1.319(3) . ?
F34B C38 1.381(8) . ?
F35B C38 1.345(8) . ?
F36B C38 1.344(8) . ?
F41A C47 1.308(3) . ?
F42A C47 1.343(4) . ?
F43A C47 1.314(4) . ?
F41B C47 1.352(10) . ?
F42B C47 1.362(9) . ?
F43B C47 1.358(9) . ?
F44A C48 1.289(7) . ?
F45A C48 1.297(7) . ?
F46A C48 1.366(7) . ?
F44B C48 1.305(8) . ?
F45B C48 1.268(7) . ?
F46B C48 1.320(7) . ?
N1 C1 1.352(3) . ?
N1 C2 1.390(3) . ?
N1 C4 1.488(3) . ?
N2 C1 1.350(2) . ?
N2 C3 1.393(3) . ?
N2 C7 1.484(3) . ?
N3 B1 1.613(3) . ?
N3 B2 1.622(2) . ?
N3 H3NA 0.89(2) . ?
N3 H3NB 0.93(3) . ?
C1 B1 1.627(3) . ?
C2 C3 1.348(3) . ?
C2 C10 1.494(3) . ?
C3 C11 1.501(3) . ?
C4 C5 1.516(4) . ?
C4 C6 1.516(4) . ?
C7 C8 1.520(4) . ?
C7 C9 1.522(4) . ?
C21A C26A 1.394(5) . ?
C21A C22A 1.422(5) . ?
C21A B2 1.633(4) . ?
C22A C23A 1.389(4) . ?
C23A C24A 1.396(4) . ?
C23A C27A 1.511(4) . ?
C24A C25A 1.376(5) . ?
C25A C26A 1.396(6) . ?
C25A C28A 1.497(4) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C21B B2 1.672(12) . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B C27B 1.490(9) . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B C28B 1.468(10) . ?
C31 C32 1.396(3) . ?
C31 C36 1.400(3) . ?
C31 B2 1.634(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.383(3) . ?
C33 C37 1.495(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.395(3) . ?
C35 C38 1.498(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.400(3) . ?
C41 B2 1.633(3) . ?
C42 C43 1.392(3) . ?
C43 C44 1.377(3) . ?
C43 C47 1.493(3) . ?
C44 C45 1.376(4) . ?
C45 C46 1.393(3) . ?
C45 C48 1.493(4) . ?
B1 H1BA 1.10(2) . ?
B1 H1BB 1.11(2) . ?
Cl1S C1S 1.698(7) . ?
Cl2S C1S 1.701(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
C1 N1 C2 110.50(17) . . ?
C1 N1 C4 122.96(16) . . ?
C2 N1 C4 126.54(18) . . ?
C1 N2 C3 110.00(18) . . ?
C1 N2 C7 122.44(18) . . ?
C3 N2 C7 127.51(18) . . ?
B1 N3 B2 120.11(14) . . ?
B1 N3 H3NA 106.8(15) . . ?
B2 N3 H3NA 111.0(15) . . ?
B1 N3 H3NB 107.7(16) . . ?
B2 N3 H3NB 106.4(16) . . ?
H3NA N3 H3NB 104(2) . . ?
N2 C1 N1 105.77(16) . . ?
N2 C1 B1 127.39(18) . . ?
N1 C1 B1 126.74(17) . . ?
C3 C2 N1 106.56(19) . . ?
C3 C2 C10 128.2(2) . . ?
N1 C2 C10 125.2(2) . . ?
C2 C3 N2 107.16(18) . . ?
C2 C3 C11 127.2(2) . . ?
N2 C3 C11 125.7(2) . . ?
N1 C4 C5 111.80(19) . . ?
N1 C4 C6 111.3(2) . . ?
C5 C4 C6 113.2(2) . . ?
N2 C7 C8 112.6(2) . . ?
N2 C7 C9 110.7(2) . . ?
C8 C7 C9 113.2(2) . . ?
C26A C21A C22A 114.5(3) . . ?
C26A C21A B2 127.5(4) . . ?
C22A C21A B2 117.8(4) . . ?
C23A C22A C21A 122.9(2) . . ?
C22A C23A C24A 120.3(2) . . ?
C22A C23A C27A 120.6(3) . . ?
C24A C23A C27A 119.0(2) . . ?
C25A C24A C23A 118.1(2) . . ?
C24A C25A C26A 121.1(2) . . ?
C24A C25A C28A 120.0(3) . . ?
C26A C25A C28A 118.8(4) . . ?
C21A C26A C25A 122.9(3) . . ?
F23A C27A F22A 106.8(3) . . ?
F23A C27A F21A 105.5(3) . . ?
F22A C27A F21A 108.1(3) . . ?
F23A C27A C23A 112.8(3) . . ?
F22A C27A C23A 112.0(3) . . ?
F21A C27A C23A 111.4(3) . . ?
F25A C28A F26A 106.5(4) . . ?
F25A C28A F24A 104.9(5) . . ?
F26A C28A F24A 101.5(4) . . ?
F25A C28A C25A 112.4(4) . . ?
F26A C28A C25A 114.1(5) . . ?
F24A C28A C25A 116.3(3) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B B2 123.8(11) . . ?
C26B C21B B2 114.5(11) . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C27B 118.2(11) . . ?
C24B C23B C27B 121.8(11) . . ?
C25B C24B C23B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B C28B 107.5(11) . . ?
C26B C25B C28B 132.5(11) . . ?
C25B C26B C21B 120.0 . . ?
F23B C27B F21B 108.9(10) . . ?
F23B C27B F22B 108.6(9) . . ?
F21B C27B F22B 109.5(10) . . ?
F23B C27B C23B 107.7(9) . . ?
F21B C27B C23B 113.1(17) . . ?
F22B C27B C23B 109.0(14) . . ?
F26B C28B F24B 108.6(9) . . ?
F26B C28B F25B 115.0(10) . . ?
F24B C28B F25B 102.0(8) . . ?
F26B C28B C25B 109.6(9) . . ?
F24B C28B C25B 118.3(12) . . ?
F25B C28B C25B 103.5(7) . . ?
C32 C31 C36 115.85(17) . . ?
C32 C31 B2 121.95(16) . . ?
C36 C31 B2 122.02(16) . . ?
C33 C32 C31 121.86(17) . . ?
C34 C33 C32 121.39(18) . . ?
C34 C33 C37 120.24(18) . . ?
C32 C33 C37 118.36(18) . . ?
C35 C34 C33 117.79(18) . . ?
C34 C35 C36 120.87(18) . . ?
C34 C35 C38 119.95(19) . . ?
C36 C35 C38 119.13(19) . . ?
C35 C36 C31 122.23(18) . . ?
F32A C37 F33A 108.6(2) . . ?
F32A C37 F31A 106.3(2) . . ?
F33A C37 F31A 103.5(2) . . ?
F32B C37 F31B 105.1(8) . . ?
F32B C37 F33B 105.0(9) . . ?
F31B C37 F33B 105.0(8) . . ?
F32A C37 C33 113.47(19) . . ?
F33A C37 C33 112.96(19) . . ?
F31A C37 C33 111.32(19) . . ?
F32B C37 C33 118.2(11) . . ?
F31B C37 C33 112.4(7) . . ?
F33B C37 C33 110.0(12) . . ?
F36A C38 F35A 108.6(3) . . ?
F36A C38 F34A 104.2(2) . . ?
F35A C38 F34A 105.3(2) . . ?
F36B C38 F35B 109.4(8) . . ?
F36B C38 F34B 105.3(7) . . ?
F35B C38 F34B 107.5(8) . . ?
F36A C38 C35 112.5(2) . . ?
F35A C38 C35 112.8(2) . . ?
F34A C38 C35 113.0(2) . . ?
F36B C38 C35 113.8(9) . . ?
F35B C38 C35 115.2(9) . . ?
F34B C38 C35 104.9(8) . . ?
C42 C41 C46 116.00(17) . . ?
C42 C41 B2 121.90(16) . . ?
C46 C41 B2 121.97(17) . . ?
C43 C42 C41 122.15(19) . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 C47 120.7(2) . . ?
C42 C43 C47 118.6(2) . . ?
C45 C44 C43 118.56(19) . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 C48 118.9(2) . . ?
C46 C45 C48 120.2(2) . . ?
C45 C46 C41 121.7(2) . . ?
F41A C47 F43A 107.8(3) . . ?
F41A C47 F42A 107.2(3) . . ?
F43A C47 F42A 102.4(3) . . ?
F41B C47 F43B 107.9(10) . . ?
F41B C47 F42B 107.7(10) . . ?
F43B C47 F42B 106.8(9) . . ?
F41A C47 C43 113.4(3) . . ?
F43A C47 C43 113.2(2) . . ?
F42A C47 C43 112.1(2) . . ?
F41B C47 C43 120.6(16) . . ?
F43B C47 C43 105.8(9) . . ?
F42B C47 C43 107.3(12) . . ?
F44A C48 F45A 106.4(7) . . ?
F45B C48 F44B 108.7(7) . . ?
F45B C48 F46B 105.0(7) . . ?
F44B C48 F46B 107.7(8) . . ?
F44A C48 F46A 103.1(8) . . ?
F45A C48 F46A 103.3(6) . . ?
F45B C48 C45 113.8(3) . . ?
F44A C48 C45 115.1(4) . . ?
F45A C48 C45 115.1(5) . . ?
F44B C48 C45 111.0(5) . . ?
F46B C48 C45 110.3(4) . . ?
F46A C48 C45 112.5(3) . . ?
N3 B1 C1 110.23(15) . . ?
N3 B1 H1BA 108.7(12) . . ?
C1 B1 H1BA 110.0(12) . . ?
N3 B1 H1BB 109.0(12) . . ?
C1 B1 H1BB 109.2(12) . . ?
H1BA B1 H1BB 109.7(17) . . ?
N3 B2 C21A 108.4(2) . . ?
N3 B2 C41 105.38(14) . . ?
C21A B2 C41 110.4(3) . . ?
N3 B2 C31 110.08(14) . . ?
C21A B2 C31 109.5(3) . . ?
C41 B2 C31 112.94(14) . . ?
N3 B2 C21B 111.9(6) . . ?
C41 B2 C21B 113.6(8) . . ?
C31 B2 C21B 103.2(7) . . ?
Cl1S C1S Cl2S 116.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.6(2) . . . . ?
C7 N2 C1 N1 -178.46(18) . . . . ?
C3 N2 C1 B1 175.91(19) . . . . ?
C7 N2 C1 B1 -2.0(3) . . . . ?
C2 N1 C1 N2 0.7(2) . . . . ?
C4 N1 C1 N2 -178.94(18) . . . . ?
C2 N1 C1 B1 -175.86(18) . . . . ?
C4 N1 C1 B1 4.5(3) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C4 N1 C2 C3 179.1(2) . . . . ?
C1 N1 C2 C10 178.2(2) . . . . ?
C4 N1 C2 C10 -2.2(4) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
C10 C2 C3 N2 -178.5(3) . . . . ?
N1 C2 C3 C11 179.4(3) . . . . ?
C10 C2 C3 C11 0.7(4) . . . . ?
C1 N2 C3 C2 0.3(2) . . . . ?
C7 N2 C3 C2 178.0(2) . . . . ?
C1 N2 C3 C11 -179.0(2) . . . . ?
C7 N2 C3 C11 -1.2(4) . . . . ?
C1 N1 C4 C5 114.4(2) . . . . ?
C2 N1 C4 C5 -65.1(3) . . . . ?
C1 N1 C4 C6 -118.0(2) . . . . ?
C2 N1 C4 C6 62.5(3) . . . . ?
C1 N2 C7 C8 -128.8(2) . . . . ?
C3 N2 C7 C8 53.7(3) . . . . ?
C1 N2 C7 C9 103.4(2) . . . . ?
C3 N2 C7 C9 -74.1(3) . . . . ?
C26A C21A C22A C23A 1.4(6) . . . . ?
B2 C21A C22A C23A 177.8(5) . . . . ?
C21A C22A C23A C24A 0.2(7) . . . . ?
C21A C22A C23A C27A -179.4(4) . . . . ?
C22A C23A C24A C25A -2.2(6) . . . . ?
C27A C23A C24A C25A 177.4(4) . . . . ?
C23A C24A C25A C26A 2.6(6) . . . . ?
C23A C24A C25A C28A -179.1(5) . . . . ?
C22A C21A C26A C25A -1.0(6) . . . . ?
B2 C21A C26A C25A -176.9(5) . . . . ?
C24A C25A C26A C21A -1.0(6) . . . . ?
C28A C25A C26A C21A -179.3(4) . . . . ?
C22A C23A C27A F23A 78.0(5) . . . . ?
C24A C23A C27A F23A -101.6(4) . . . . ?
C22A C23A C27A F22A -161.5(4) . . . . ?
C24A C23A C27A F22A 18.9(5) . . . . ?
C22A C23A C27A F21A -40.3(6) . . . . ?
C24A C23A C27A F21A 140.0(4) . . . . ?
C24A C25A C28A F25A 40.4(7) . . . . ?
C26A C25A C28A F25A -141.3(5) . . . . ?
C24A C25A C28A F26A -81.0(6) . . . . ?
C26A C25A C28A F26A 97.3(5) . . . . ?
C24A C25A C28A F24A 161.3(5) . . . . ?
C26A C25A C28A F24A -20.4(8) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
B2 C21B C22B C23B -164.3(16) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C23B C27B 179.9(3) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C27B C23B C24B C25B -179.9(3) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C23B C24B C25B C28B 179.6(3) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C28B C25B C26B C21B -179.5(3) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
B2 C21B C26B C25B 165.7(15) . . . . ?
C22B C23B C27B F23B -74.1(11) . . . . ?
C24B C23B C27B F23B 105.7(11) . . . . ?
C22B C23B C27B F21B 165.5(12) . . . . ?
C24B C23B C27B F21B -14.7(12) . . . . ?
C22B C23B C27B F22B 43.5(11) . . . . ?
C24B C23B C27B F22B -136.7(10) . . . . ?
C24B C25B C28B F26B 137.1(8) . . . . ?
C26B C25B C28B F26B -43.4(9) . . . . ?
C24B C25B C28B F24B 11.9(9) . . . . ?
C26B C25B C28B F24B -168.5(9) . . . . ?
C24B C25B C28B F25B -99.9(8) . . . . ?
C26B C25B C28B F25B 79.7(9) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
B2 C31 C32 C33 176.07(17) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C31 C32 C33 C37 179.25(19) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C37 C33 C34 C35 -179.9(2) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
C33 C34 C35 C38 177.8(2) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C38 C35 C36 C31 -177.50(19) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
B2 C31 C36 C35 -175.74(17) . . . . ?
C34 C33 C37 F32A 121.9(3) . . . . ?
C32 C33 C37 F32A -58.0(3) . . . . ?
C34 C33 C37 F33A -2.3(3) . . . . ?
C32 C33 C37 F33A 177.8(2) . . . . ?
C34 C33 C37 F31A -118.3(2) . . . . ?
C32 C33 C37 F31A 61.8(3) . . . . ?
C34 C33 C37 F32B -74.8(11) . . . . ?
C32 C33 C37 F32B 105.3(11) . . . . ?
C34 C33 C37 F31B 48.0(8) . . . . ?
C32 C33 C37 F31B -131.9(8) . . . . ?
C34 C33 C37 F33B 164.7(10) . . . . ?
C32 C33 C37 F33B -15.2(10) . . . . ?
C34 C35 C38 F36A -110.5(3) . . . . ?
C36 C35 C38 F36A 67.0(3) . . . . ?
C34 C35 C38 F35A 12.7(3) . . . . ?
C36 C35 C38 F35A -169.8(2) . . . . ?
C34 C35 C38 F34A 131.9(2) . . . . ?
C36 C35 C38 F34A -50.6(3) . . . . ?
C34 C35 C38 F36B 44.3(8) . . . . ?
C36 C35 C38 F36B -138.3(7) . . . . ?
C34 C35 C38 F35B 171.7(9) . . . . ?
C36 C35 C38 F35B -10.8(9) . . . . ?
C34 C35 C38 F34B -70.4(7) . . . . ?
C36 C35 C38 F34B 107.1(7) . . . . ?
C46 C41 C42 C43 -0.2(3) . . . . ?
B2 C41 C42 C43 -176.13(17) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C41 C42 C43 C47 -179.9(2) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C47 C43 C44 C45 -179.6(2) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C43 C44 C45 C48 178.4(2) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C48 C45 C46 C41 -178.8(2) . . . . ?
C42 C41 C46 C45 0.0(3) . . . . ?
B2 C41 C46 C45 175.98(18) . . . . ?
C44 C43 C47 F41A 2.7(4) . . . . ?
C42 C43 C47 F41A -177.6(3) . . . . ?
C44 C43 C47 F43A -120.5(3) . . . . ?
C42 C43 C47 F43A 59.2(3) . . . . ?
C44 C43 C47 F42A 124.2(3) . . . . ?
C42 C43 C47 F42A -56.1(3) . . . . ?
C44 C43 C47 F41B -170.0(14) . . . . ?
C42 C43 C47 F41B 9.7(14) . . . . ?
C44 C43 C47 F43B 67.4(9) . . . . ?
C42 C43 C47 F43B -112.9(9) . . . . ?
C44 C43 C47 F42B -46.4(11) . . . . ?
C42 C43 C47 F42B 133.4(11) . . . . ?
C44 C45 C48 F45B -156.4(9) . . . . ?
C46 C45 C48 F45B 22.8(9) . . . . ?
C44 C45 C48 F44A -95.6(11) . . . . ?
C46 C45 C48 F44A 83.7(11) . . . . ?
C44 C45 C48 F45A 28.7(9) . . . . ?
C46 C45 C48 F45A -152.1(8) . . . . ?
C44 C45 C48 F44B 80.6(9) . . . . ?
C46 C45 C48 F44B -100.2(9) . . . . ?
C44 C45 C48 F46B -38.7(10) . . . . ?
C46 C45 C48 F46B 140.6(10) . . . . ?
C44 C45 C48 F46A 146.7(6) . . . . ?
C46 C45 C48 F46A -34.1(7) . . . . ?
B2 N3 B1 C1 148.92(16) . . . . ?
N2 C1 B1 N3 92.4(2) . . . . ?
N1 C1 B1 N3 -91.8(2) . . . . ?
B1 N3 B2 C21A 169.6(3) . . . . ?
B1 N3 B2 C41 -72.22(19) . . . . ?
B1 N3 B2 C31 49.9(2) . . . . ?
B1 N3 B2 C21B 163.9(9) . . . . ?
C26A C21A B2 N3 9.5(5) . . . . ?
C22A C21A B2 N3 -166.3(3) . . . . ?
C26A C21A B2 C41 -105.4(4) . . . . ?
C22A C21A B2 C41 78.7(5) . . . . ?
C26A C21A B2 C31 129.6(4) . . . . ?
C22A C21A B2 C31 -46.2(5) . . . . ?
C42 C41 B2 N3 88.99(19) . . . . ?
C46 C41 B2 N3 -86.7(2) . . . . ?
C42 C41 B2 C21A -154.2(3) . . . . ?
C46 C41 B2 C21A 30.1(3) . . . . ?
C42 C41 B2 C31 -31.2(2) . . . . ?
C46 C41 B2 C31 153.07(17) . . . . ?
C42 C41 B2 C21B -148.2(7) . . . . ?
C46 C41 B2 C21B 36.1(7) . . . . ?
C32 C31 B2 N3 33.5(2) . . . . ?
C36 C31 B2 N3 -151.61(17) . . . . ?
C32 C31 B2 C21A -85.6(3) . . . . ?
C36 C31 B2 C21A 89.3(3) . . . . ?
C32 C31 B2 C41 151.02(17) . . . . ?
C36 C31 B2 C41 -34.1(2) . . . . ?
C32 C31 B2 C21B -86.0(8) . . . . ?
C36 C31 B2 C21B 88.9(8) . . . . ?
C22B C21B B2 N3 179.5(6) . . . . ?
C26B C21B B2 N3 14.4(10) . . . . ?
C22B C21B B2 C41 60.4(11) . . . . ?
C26B C21B B2 C41 -104.7(7) . . . . ?
C22B C21B B2 C31 -62.2(10) . . . . ?
C26B C21B B2 C31 132.7(6) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.682
_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_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3
_database_code_depnum_ccdc_archive 'CCDC 1514190'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The reported weight/formula includes the contributions of the 
disordered solvent toluene that was SQUEEZEd from the structure.
See _platon_squeeze_details at the end of this CIF for more 
information.
;
_vrf_FORMU01_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: There is a discrepancy between the atom counts in the
RESPONSE: see above response to CHEMW03
;
_vrf_CELLZ01_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: Difference between formula and atom_site contents detected.
RESPONSE: see above response to CHEMW03
;
_vrf_PLAT041_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: see above response to CHEMW03
;
_vrf_PLAT051_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .
RESPONSE: see above response to CHEMW03
;
_vrf_PLAT068_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING:  Reported F000 Differs from Calcd (or Missing)...
RESPONSE: see above response to CHEMW03
;
_vrf_PLAT605_riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3 
;
PROBLEM: WARNING: Largest Solvent Accessible VOID in Structure ...
RESPONSE: see above response to CHEMW03
;



# end Validation Reply Form  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H35 B2 F18 N3'
_chemical_formula_weight         903.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.2423(2)
_cell_length_b                   22.6420(4)
_cell_length_c                   14.6138(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7542(11)
_cell_angle_gamma                90
_cell_volume                     4046.12(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      71.50

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            28779
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         74.343
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8210
_reflns_number_gt                6089
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0928P)²+1.2643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8210
_refine_ls_number_parameters     653
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.106
_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
F1 F 0.83569(14) 0.57972(9) 0.78234(15) 0.0902(5) Uani 1 1 d . . . . .
F2 F 0.77375(17) 0.51888(10) 0.68268(16) 0.1029(7) Uani 1 1 d . . . . .
F3 F 0.77132(18) 0.49631(10) 0.82397(18) 0.1185(8) Uani 1 1 d . . . . .
F4A F 0.3962(11) 0.4976(3) 0.9144(8) 0.113(3) Uani 0.5 1 d D . P A 1
F5A F 0.3953(10) 0.5771(4) 0.9779(5) 0.169(6) Uani 0.5 1 d D . P A 1
F6A F 0.2864(4) 0.5510(4) 0.8572(4) 0.128(2) Uani 0.5 1 d D . P A 1
F4B F 0.3010(4) 0.5900(3) 0.9010(4) 0.0988(17) Uani 0.5 1 d D . P A 2
F5B F 0.3664(12) 0.4981(3) 0.8952(8) 0.141(6) Uani 0.5 1 d D . P A 2
F6B F 0.4291(8) 0.5631(4) 0.9818(3) 0.105(3) Uani 0.5 1 d D . P A 2
F7A F 0.3518(4) 0.91483(19) 0.7238(3) 0.1360(16) Uani 0.8 1 d D . P B 1
F8A F 0.3452(2) 0.86384(13) 0.8445(2) 0.1001(8) Uani 0.8 1 d D . P B 1
F9A F 0.4594(3) 0.93170(16) 0.8421(3) 0.1436(15) Uani 0.8 1 d D . P B 1
F7B F 0.3903(11) 0.8824(6) 0.8712(6) 0.098(4) Uiso 0.2 1 d D . P B 2
F8B F 0.4579(9) 0.9459(4) 0.7800(8) 0.088(3) Uiso 0.2 1 d D . P B 2
F9B F 0.3221(7) 0.8962(5) 0.7392(8) 0.073(3) Uiso 0.2 1 d D . P B 2
F10 F 0.81629(17) 0.86825(10) 0.63966(16) 0.1067(7) Uani 1 1 d . . . . .
F11 F 0.85767(15) 0.78933(10) 0.7103(2) 0.1200(8) Uani 1 1 d . . . . .
F12 F 0.82945(18) 0.86896(13) 0.78331(17) 0.1243(9) Uani 1 1 d . . . . .
F13A F 0.4792(8) 0.5261(5) 0.3642(10) 0.134(5) Uani 0.5 1 d D . P C 1
F14A F 0.6144(6) 0.5114(3) 0.4390(5) 0.111(2) Uani 0.5 1 d D . P C 1
F15A F 0.6406(8) 0.5378(4) 0.3076(7) 0.137(4) Uani 0.5 1 d D . P C 1
F13B F 0.6639(7) 0.5233(5) 0.4063(9) 0.191(6) Uani 0.5 1 d D . P C 2
F14B F 0.5740(8) 0.5504(3) 0.2814(4) 0.131(3) Uani 0.5 1 d D . P C 2
F15B F 0.4915(7) 0.5183(5) 0.3842(8) 0.109(4) Uani 0.5 1 d D . P C 2
F16A F 0.6802(4) 0.8014(2) 0.3527(4) 0.117(2) Uani 0.75 1 d D . P D 1
F17A F 0.5177(3) 0.79921(18) 0.3083(3) 0.0927(13) Uani 0.75 1 d D . P D 1
F18A F 0.6261(6) 0.7501(2) 0.2353(2) 0.1225(17) Uani 0.75 1 d D . P D 1
F16B F 0.5273(10) 0.7870(8) 0.2692(12) 0.195(13) Uani 0.25 1 d D . P D 2
F17B F 0.6966(11) 0.7563(6) 0.2761(11) 0.135(5) Uani 0.25 1 d D . P D 2
F18B F 0.639(2) 0.8139(6) 0.3621(11) 0.152(9) Uani 0.25 1 d D . P D 2
N1 N 0.10003(16) 0.73923(9) 0.49890(14) 0.0554(4) Uani 1 1 d . . . . .
N2 N 0.08659(17) 0.65162(9) 0.55528(14) 0.0587(5) Uani 1 1 d . . . . .
N3 N 0.35192(16) 0.69485(8) 0.61217(13) 0.0523(4) Uani 1 1 d . . . . .
H3 H 0.311(3) 0.7054(15) 0.669(2) 0.091(10) Uiso 1 1 d . . . . .
C1 C 0.15894(19) 0.69266(10) 0.53084(15) 0.0528(5) Uani 1 1 d . . . . .
C2 C -0.0105(2) 0.72725(12) 0.50412(18) 0.0634(6) Uani 1 1 d . . . . .
C3 C -0.0195(2) 0.67268(13) 0.54000(19) 0.0654(6) Uani 1 1 d . . . . .
C4 C -0.0984(3) 0.76876(17) 0.4712(3) 0.0877(9) Uani 1 1 d . . . . .
H4A H -0.0904 0.8063 0.5043 0.105 Uiso 1 1 calc R U . . .
H4B H -0.1700 0.7515 0.4822 0.105 Uiso 1 1 calc R U . . .
H4C H -0.0926 0.7758 0.4054 0.105 Uiso 1 1 calc R U . . .
C5 C -0.1202(3) 0.63987(17) 0.5626(3) 0.0923(10) Uani 1 1 d . . . . .
H5A H -0.1169 0.5997 0.5380 0.111 Uiso 1 1 calc R U . . .
H5B H -0.1845 0.6602 0.5353 0.111 Uiso 1 1 calc R U . . .
H5C H -0.1253 0.6382 0.6292 0.111 Uiso 1 1 calc R U . . .
C6 C 0.1428(2) 0.79723(11) 0.46871(19) 0.0680(7) Uani 1 1 d . . . . .
H6 H 0.0853 0.8149 0.4262 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2436(3) 0.79122(17) 0.4157(2) 0.0936(10) Uani 1 1 d . . . . .
H7A H 0.2684 0.8304 0.3975 0.112 Uiso 1 1 calc R U . . .
H7B H 0.3011 0.7720 0.4540 0.112 Uiso 1 1 calc R U . . .
H7C H 0.2273 0.7673 0.3609 0.112 Uiso 1 1 calc R U . . .
C8 C 0.1561(3) 0.83827(14) 0.5500(2) 0.0927(10) Uani 1 1 d . . . . .
H8A H 0.1843 0.8764 0.5300 0.111 Uiso 1 1 calc R U . . .
H8B H 0.0851 0.8441 0.5769 0.111 Uiso 1 1 calc R U . . .
H8C H 0.2076 0.8209 0.5959 0.111 Uiso 1 1 calc R U . . .
C9A C 0.0989(7) 0.5907(6) 0.5821(10) 0.061(2) Uani 0.5 1 d . . P E 1
H9A H 0.0252 0.5717 0.5755 0.073 Uiso 0.5 1 calc R U P E 1
C10A C 0.1718(8) 0.5591(4) 0.5216(7) 0.098(3) Uani 0.5 1 d . . P E 1
H10A H 0.1788 0.5179 0.5413 0.118 Uiso 0.5 1 calc R U P E 1
H10B H 0.1412 0.5606 0.4585 0.118 Uiso 0.5 1 calc R U P E 1
H10C H 0.2441 0.5779 0.5248 0.118 Uiso 0.5 1 calc R U P E 1
C11A C 0.1376(16) 0.5874(8) 0.6848(13) 0.159(9) Uani 0.5 1 d . . P E 1
H11A H 0.1460 0.5460 0.7032 0.191 Uiso 0.5 1 calc R U P E 1
H11B H 0.2079 0.6078 0.6939 0.191 Uiso 0.5 1 calc R U P E 1
H11C H 0.0832 0.6064 0.7221 0.191 Uiso 0.5 1 calc R U P E 1
C9B C 0.1400(8) 0.5917(6) 0.5905(10) 0.065(2) Uani 0.5 1 d . . P E 2
H9B H 0.2212 0.5967 0.5937 0.078 Uiso 0.5 1 calc R U P E 2
C10B C 0.1102(7) 0.5452(3) 0.5176(6) 0.081(2) Uani 0.5 1 d . . P E 2
H10D H 0.1367 0.5580 0.4585 0.097 Uiso 0.5 1 calc R U P E 2
H10E H 0.1442 0.5075 0.5351 0.097 Uiso 0.5 1 calc R U P E 2
H10F H 0.0306 0.5405 0.5123 0.097 Uiso 0.5 1 calc R U P E 2
C11B C 0.1057(10) 0.5786(5) 0.6814(8) 0.077(2) Uani 0.5 1 d . . P E 2
H11D H 0.1283 0.6107 0.7231 0.092 Uiso 0.5 1 calc R U P E 2
H11E H 0.0259 0.5746 0.6800 0.092 Uiso 0.5 1 calc R U P E 2
H11F H 0.1396 0.5416 0.7029 0.092 Uiso 0.5 1 calc R U P E 2
C21 C 0.51236(17) 0.63923(9) 0.70394(14) 0.0461(4) Uani 1 1 d . . . . .
C22 C 0.61563(19) 0.61300(9) 0.70773(16) 0.0520(5) Uani 1 1 d . . . . .
H22 H 0.6682 0.6261 0.6664 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6446(2) 0.56818(10) 0.77013(16) 0.0549(5) Uani 1 1 d . . . . .
C24 C 0.5709(2) 0.54866(10) 0.83243(16) 0.0572(5) Uani 1 1 d . . . . .
H24 H 0.5902 0.5183 0.8751 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4685(2) 0.57459(10) 0.83093(16) 0.0564(5) Uani 1 1 d . . . . .
C26 C 0.44004(19) 0.61879(10) 0.76758(15) 0.0514(5) Uani 1 1 d . . . . .
H26 H 0.3689 0.6355 0.7679 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7546(2) 0.54046(13) 0.7658(2) 0.0726(7) Uani 1 1 d . . . . .
C28 C 0.3872(2) 0.55417(13) 0.89707(19) 0.0765(8) Uani 1 1 d D . . . .
C31 C 0.52424(17) 0.75436(9) 0.67463(14) 0.0459(4) Uani 1 1 d . . . . .
C32 C 0.45584(19) 0.79548(10) 0.71275(15) 0.0532(5) Uani 1 1 d . . . . .
H32 H 0.3797 0.7875 0.7125 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4951(2) 0.84845(10) 0.75166(17) 0.0602(6) Uani 1 1 d . . . . .
C34 C 0.6053(2) 0.86182(11) 0.75288(17) 0.0613(6) Uani 1 1 d . . . . .
H34 H 0.6323 0.8978 0.7786 0.074 Uiso 1 1 calc R U . . .
C35 C 0.6753(2) 0.82129(11) 0.71556(16) 0.0576(5) Uani 1 1 d . . . . .
C36 C 0.63573(18) 0.76877(10) 0.67768(16) 0.0524(5) Uani 1 1 d . . . . .
H36 H 0.6859 0.7417 0.6530 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4149(3) 0.89107(13) 0.7881(2) 0.0793(8) Uani 1 1 d D . . . .
C38 C 0.7936(2) 0.83671(14) 0.7131(2) 0.0754(7) Uani 1 1 d . . . . .
C41 C 0.53035(16) 0.67954(9) 0.53084(14) 0.0457(4) Uani 1 1 d . . . . .
C42 C 0.53982(18) 0.62217(10) 0.49583(15) 0.0511(5) Uani 1 1 d . . . . .
H42 H 0.5246 0.5895 0.5340 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5706(2) 0.61168(11) 0.40735(17) 0.0566(5) Uani 1 1 d . . . . .
C44 C 0.59352(19) 0.65780(12) 0.34923(16) 0.0582(5) Uani 1 1 d . . . . .
H44 H 0.6143 0.6505 0.2885 0.070 Uiso 1 1 calc R U . . .
C45 C 0.58541(18) 0.71471(11) 0.38187(15) 0.0534(5) Uani 1 1 d . . . . .
C46 C 0.55507(18) 0.72532(10) 0.47123(15) 0.0497(5) Uani 1 1 d . . . . .
H46 H 0.5511 0.7649 0.4922 0.060 Uiso 1 1 calc R U . . .
C47 C 0.5768(3) 0.54952(14) 0.3736(2) 0.0818(9) Uani 1 1 d D . . . .
C48 C 0.6059(2) 0.76577(13) 0.32030(17) 0.0691(7) Uani 1 1 d D . . . .
B1 B 0.2886(2) 0.68481(13) 0.5339(2) 0.0598(6) Uani 1 1 d . . . . .
H1 H 0.320(3) 0.6676(14) 0.466(2) 0.083(9) Uiso 1 1 d . . . . .
B2 B 0.47939(19) 0.69164(10) 0.63021(16) 0.0449(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
F1 C27 1.346(4) . ?
F2 C27 1.340(4) . ?
F3 C27 1.322(3) . ?
F4A C28 1.308(6) . ?
F5A C28 1.290(6) . ?
F6A C28 1.340(5) . ?
F4B C28 1.334(4) . ?
F5B C28 1.295(6) . ?
F6B C28 1.333(5) . ?
F7A C37 1.303(4) . ?
F8A C37 1.362(4) . ?
F9A C37 1.314(3) . ?
F7B C37 1.281(7) . ?
F8B C37 1.355(7) . ?
F9B C37 1.317(7) . ?
F10 C38 1.329(4) . ?
F11 C38 1.331(4) . ?
F12 C38 1.317(4) . ?
F13A C47 1.308(6) . ?
F14A C47 1.351(6) . ?
F15A C47 1.297(5) . ?
F13B C47 1.292(6) . ?
F14B C47 1.346(6) . ?
F15B C47 1.277(6) . ?
F16A C48 1.288(4) . ?
F17A C48 1.324(4) . ?
F18A C48 1.326(4) . ?
F16B C48 1.283(7) . ?
F17B C48 1.329(7) . ?
F18B C48 1.305(7) . ?
N1 C1 1.348(3) . ?
N1 C2 1.386(3) . ?
N1 C6 1.489(3) . ?
N2 C1 1.344(3) . ?
N2 C3 1.392(3) . ?
N2 C9A 1.440(13) . ?
N2 C9B 1.581(13) . ?
N3 B1 1.369(3) . ?
N3 B2 1.572(3) . ?
C1 B1 1.596(4) . ?
C2 C3 1.349(4) . ?
C2 C4 1.491(4) . ?
C3 C5 1.489(4) . ?
C6 C7 1.494(5) . ?
C6 C8 1.511(4) . ?
C9A C10A 1.471(16) . ?
C9A C11A 1.55(2) . ?
C9B C11B 1.443(19) . ?
C9B C10B 1.529(15) . ?
C21 C26 1.394(3) . ?
C21 C22 1.395(3) . ?
C21 B2 1.640(3) . ?
C22 C23 1.399(3) . ?
C23 C24 1.385(3) . ?
C23 C27 1.490(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.396(3) . ?
C25 C28 1.494(4) . ?
C31 C32 1.387(3) . ?
C31 C36 1.402(3) . ?
C31 B2 1.645(3) . ?
C32 C33 1.402(3) . ?
C33 C34 1.382(4) . ?
C33 C37 1.493(4) . ?
C34 C35 1.385(4) . ?
C35 C36 1.389(3) . ?
C35 C38 1.492(4) . ?
C41 C46 1.397(3) . ?
C41 C42 1.403(3) . ?
C41 B2 1.631(3) . ?
C42 C43 1.385(3) . ?
C43 C44 1.383(4) . ?
C43 C47 1.495(4) . ?
C44 C45 1.379(3) . ?
C45 C46 1.396(3) . ?
C45 C48 1.493(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
C1 N1 C2 109.6(2) . . ?
C1 N1 C6 127.1(2) . . ?
C2 N1 C6 123.2(2) . . ?
C1 N2 C3 110.0(2) . . ?
C1 N2 C9A 132.3(4) . . ?
C3 N2 C9A 117.2(4) . . ?
C1 N2 C9B 114.4(4) . . ?
C3 N2 C9B 135.6(4) . . ?
B1 N3 B2 130.5(2) . . ?
N2 C1 N1 106.5(2) . . ?
N2 C1 B1 125.7(2) . . ?
N1 C1 B1 127.7(2) . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 C4 129.2(3) . . ?
N1 C2 C4 123.4(3) . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 C5 128.9(3) . . ?
N2 C3 C5 124.7(3) . . ?
N1 C6 C7 112.6(2) . . ?
N1 C6 C8 109.6(2) . . ?
C7 C6 C8 113.8(3) . . ?
N2 C9A C10A 111.2(10) . . ?
N2 C9A C11A 109.4(11) . . ?
C10A C9A C11A 113.1(11) . . ?
C11B C9B C10B 115.5(11) . . ?
C11B C9B N2 110.0(10) . . ?
C10B C9B N2 106.4(8) . . ?
C26 C21 C22 115.81(19) . . ?
C26 C21 B2 122.31(19) . . ?
C22 C21 B2 121.87(18) . . ?
C21 C22 C23 122.4(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C27 120.8(2) . . ?
C22 C23 C27 118.6(2) . . ?
C25 C24 C23 118.2(2) . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 C28 119.3(2) . . ?
C26 C25 C28 119.9(2) . . ?
C21 C26 C25 122.3(2) . . ?
F3 C27 F2 106.2(3) . . ?
F3 C27 F1 107.1(3) . . ?
F2 C27 F1 104.1(2) . . ?
F3 C27 C23 113.8(2) . . ?
F2 C27 C23 113.0(2) . . ?
F1 C27 C23 112.0(2) . . ?
F5A C28 F4A 102.3(7) . . ?
F5B C28 F6B 103.5(8) . . ?
F5B C28 F4B 116.2(7) . . ?
F6B C28 F4B 97.9(5) . . ?
F5A C28 F6A 116.7(7) . . ?
F4A C28 F6A 95.7(7) . . ?
F5A C28 C25 116.4(5) . . ?
F5B C28 C25 115.2(6) . . ?
F4A C28 C25 112.1(6) . . ?
F6B C28 C25 108.4(5) . . ?
F4B C28 C25 113.1(3) . . ?
F6A C28 C25 111.3(3) . . ?
C32 C31 C36 115.9(2) . . ?
C32 C31 B2 122.80(19) . . ?
C36 C31 B2 121.29(19) . . ?
C31 C32 C33 122.4(2) . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 C37 120.8(2) . . ?
C32 C33 C37 118.6(2) . . ?
C33 C34 C35 118.2(2) . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 C38 118.3(2) . . ?
C36 C35 C38 120.7(2) . . ?
C35 C36 C31 122.2(2) . . ?
F7A C37 F9A 111.0(4) . . ?
F7B C37 F9B 107.0(8) . . ?
F7B C37 F8B 109.5(8) . . ?
F9B C37 F8B 101.6(7) . . ?
F7A C37 F8A 104.9(4) . . ?
F9A C37 F8A 101.9(3) . . ?
F7B C37 C33 115.3(6) . . ?
F7A C37 C33 112.8(3) . . ?
F9A C37 C33 114.0(3) . . ?
F9B C37 C33 115.4(7) . . ?
F8B C37 C33 107.2(6) . . ?
F8A C37 C33 111.4(2) . . ?
F12 C38 F10 104.8(3) . . ?
F12 C38 F11 107.2(3) . . ?
F10 C38 F11 105.2(3) . . ?
F12 C38 C35 113.5(3) . . ?
F10 C38 C35 112.7(3) . . ?
F11 C38 C35 112.7(2) . . ?
C46 C41 C42 115.82(19) . . ?
C46 C41 B2 122.30(18) . . ?
C42 C41 B2 121.47(18) . . ?
C43 C42 C41 122.0(2) . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 C47 119.6(2) . . ?
C42 C43 C47 119.3(2) . . ?
C45 C44 C43 118.2(2) . . ?
C44 C45 C46 120.7(2) . . ?
C44 C45 C48 119.9(2) . . ?
C46 C45 C48 119.4(2) . . ?
C45 C46 C41 122.1(2) . . ?
F15B C47 F13B 111.5(9) . . ?
F15A C47 F13A 114.7(8) . . ?
F15B C47 F14B 98.4(7) . . ?
F13B C47 F14B 111.0(7) . . ?
F15A C47 F14A 101.4(6) . . ?
F13A C47 F14A 95.4(8) . . ?
F15B C47 C43 115.3(6) . . ?
F13B C47 C43 111.4(5) . . ?
F15A C47 C43 118.7(4) . . ?
F13A C47 C43 110.8(6) . . ?
F14B C47 C43 108.5(4) . . ?
F14A C47 C43 112.9(4) . . ?
F16B C48 F18B 99.6(12) . . ?
F16A C48 F17A 104.3(4) . . ?
F16A C48 F18A 110.6(4) . . ?
F17A C48 F18A 102.5(3) . . ?
F16B C48 F17B 113.5(10) . . ?
F18B C48 F17B 96.5(11) . . ?
F16B C48 C45 119.8(6) . . ?
F16A C48 C45 113.5(3) . . ?
F18B C48 C45 115.0(8) . . ?
F17A C48 C45 111.3(3) . . ?
F18A C48 C45 113.7(3) . . ?
F17B C48 C45 109.7(6) . . ?
N3 B1 C1 121.8(2) . . ?
N3 B2 C41 106.12(17) . . ?
N3 B2 C21 110.78(17) . . ?
C41 B2 C21 111.77(17) . . ?
N3 B2 C31 109.64(17) . . ?
C41 B2 C31 111.21(17) . . ?
C21 B2 C31 107.36(16) . . ?

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
C3 N2 C1 N1 -0.9(3) . . . . ?
C9A N2 C1 N1 170.5(7) . . . . ?
C9B N2 C1 N1 177.2(6) . . . . ?
C3 N2 C1 B1 -177.4(2) . . . . ?
C9A N2 C1 B1 -6.0(8) . . . . ?
C9B N2 C1 B1 0.7(7) . . . . ?
C2 N1 C1 N2 0.4(3) . . . . ?
C6 N1 C1 N2 176.0(2) . . . . ?
C2 N1 C1 B1 176.8(2) . . . . ?
C6 N1 C1 B1 -7.6(4) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C6 N1 C2 C3 -175.6(2) . . . . ?
C1 N1 C2 C4 -177.8(3) . . . . ?
C6 N1 C2 C4 6.5(4) . . . . ?
N1 C2 C3 N2 -0.7(3) . . . . ?
C4 C2 C3 N2 177.1(3) . . . . ?
N1 C2 C3 C5 177.8(3) . . . . ?
C4 C2 C3 C5 -4.4(5) . . . . ?
C1 N2 C3 C2 1.0(3) . . . . ?
C9A N2 C3 C2 -171.8(7) . . . . ?
C9B N2 C3 C2 -176.5(8) . . . . ?
C1 N2 C3 C5 -177.6(3) . . . . ?
C9A N2 C3 C5 9.6(7) . . . . ?
C9B N2 C3 C5 4.9(9) . . . . ?
C1 N1 C6 C7 40.0(4) . . . . ?
C2 N1 C6 C7 -145.0(3) . . . . ?
C1 N1 C6 C8 -87.8(3) . . . . ?
C2 N1 C6 C8 87.2(3) . . . . ?
C1 N2 C9A C10A -44.4(11) . . . . ?
C3 N2 C9A C10A 126.5(6) . . . . ?
C1 N2 C9A C11A 81.2(13) . . . . ?
C3 N2 C9A C11A -107.9(10) . . . . ?
C1 N2 C9B C11B 123.3(8) . . . . ?
C3 N2 C9B C11B -59.2(12) . . . . ?
C1 N2 C9B C10B -110.9(7) . . . . ?
C3 N2 C9B C10B 66.6(12) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
B2 C21 C22 C23 -179.8(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C21 C22 C23 C27 176.6(2) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C27 C23 C24 C25 -177.6(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C23 C24 C25 C28 179.7(2) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
B2 C21 C26 C25 -179.4(2) . . . . ?
C24 C25 C26 C21 -0.5(4) . . . . ?
C28 C25 C26 C21 -179.6(2) . . . . ?
C24 C23 C27 F3 1.5(4) . . . . ?
C22 C23 C27 F3 -176.2(3) . . . . ?
C24 C23 C27 F2 122.7(3) . . . . ?
C22 C23 C27 F2 -55.0(3) . . . . ?
C24 C23 C27 F1 -120.1(3) . . . . ?
C22 C23 C27 F1 62.2(3) . . . . ?
C24 C25 C28 F5A 83.3(7) . . . . ?
C26 C25 C28 F5A -97.7(7) . . . . ?
C24 C25 C28 F5B -55.4(8) . . . . ?
C26 C25 C28 F5B 123.6(8) . . . . ?
C24 C25 C28 F4A -34.0(7) . . . . ?
C26 C25 C28 F4A 145.1(7) . . . . ?
C24 C25 C28 F6B 60.0(5) . . . . ?
C26 C25 C28 F6B -120.9(5) . . . . ?
C24 C25 C28 F4B 167.5(4) . . . . ?
C26 C25 C28 F4B -13.5(5) . . . . ?
C24 C25 C28 F6A -139.8(5) . . . . ?
C26 C25 C28 F6A 39.3(6) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
B2 C31 C32 C33 179.1(2) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C31 C32 C33 C37 177.8(2) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C37 C33 C34 C35 -178.0(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C33 C34 C35 C38 177.4(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C38 C35 C36 C31 -176.6(2) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
B2 C31 C36 C35 -179.5(2) . . . . ?
C34 C33 C37 F7B -95.6(8) . . . . ?
C32 C33 C37 F7B 86.9(8) . . . . ?
C34 C33 C37 F7A 109.5(4) . . . . ?
C32 C33 C37 F7A -67.9(4) . . . . ?
C34 C33 C37 F9A -18.2(5) . . . . ?
C32 C33 C37 F9A 164.3(4) . . . . ?
C34 C33 C37 F9B 138.8(6) . . . . ?
C32 C33 C37 F9B -38.7(7) . . . . ?
C34 C33 C37 F8B 26.5(6) . . . . ?
C32 C33 C37 F8B -151.0(5) . . . . ?
C34 C33 C37 F8A -132.8(3) . . . . ?
C32 C33 C37 F8A 49.7(4) . . . . ?
C34 C35 C38 F12 33.5(4) . . . . ?
C36 C35 C38 F12 -149.3(3) . . . . ?
C34 C35 C38 F10 -85.5(3) . . . . ?
C36 C35 C38 F10 91.7(3) . . . . ?
C34 C35 C38 F11 155.6(3) . . . . ?
C36 C35 C38 F11 -27.2(4) . . . . ?
C46 C41 C42 C43 -0.7(3) . . . . ?
B2 C41 C42 C43 172.2(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C41 C42 C43 C47 -178.7(2) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C47 C43 C44 C45 179.0(2) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C43 C44 C45 C48 -178.0(2) . . . . ?
C44 C45 C46 C41 -0.9(3) . . . . ?
C48 C45 C46 C41 177.3(2) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
B2 C41 C46 C45 -171.7(2) . . . . ?
C44 C43 C47 F15B -127.0(7) . . . . ?
C42 C43 C47 F15B 51.8(8) . . . . ?
C44 C43 C47 F13B 104.7(8) . . . . ?
C42 C43 C47 F13B -76.6(8) . . . . ?
C44 C43 C47 F15A 26.0(8) . . . . ?
C42 C43 C47 F15A -155.3(7) . . . . ?
C44 C43 C47 F13A -109.9(7) . . . . ?
C42 C43 C47 F13A 68.8(8) . . . . ?
C44 C43 C47 F14B -17.7(6) . . . . ?
C42 C43 C47 F14B 161.0(5) . . . . ?
C44 C43 C47 F14A 144.5(4) . . . . ?
C42 C43 C47 F14A -36.8(5) . . . . ?
C44 C45 C48 F16B 87.4(13) . . . . ?
C46 C45 C48 F16B -90.8(13) . . . . ?
C44 C45 C48 F16A -124.7(4) . . . . ?
C46 C45 C48 F16A 57.2(4) . . . . ?
C44 C45 C48 F18B -154.0(13) . . . . ?
C46 C45 C48 F18B 27.9(13) . . . . ?
C44 C45 C48 F17A 118.0(3) . . . . ?
C46 C45 C48 F17A -60.1(4) . . . . ?
C44 C45 C48 F18A 2.9(5) . . . . ?
C46 C45 C48 F18A -175.2(4) . . . . ?
C44 C45 C48 F17B -46.5(10) . . . . ?
C46 C45 C48 F17B 135.3(10) . . . . ?
B2 N3 B1 C1 -178.1(2) . . . . ?
N2 C1 B1 N3 -85.0(3) . . . . ?
N1 C1 B1 N3 99.3(3) . . . . ?
B1 N3 B2 C41 5.7(3) . . . . ?
B1 N3 B2 C21 -115.8(3) . . . . ?
B1 N3 B2 C31 125.9(3) . . . . ?
C46 C41 B2 N3 86.9(2) . . . . ?
C42 C41 B2 N3 -85.5(2) . . . . ?
C46 C41 B2 C21 -152.26(19) . . . . ?
C42 C41 B2 C21 35.4(3) . . . . ?
C46 C41 B2 C31 -32.3(3) . . . . ?
C42 C41 B2 C31 155.34(19) . . . . ?
C26 C21 B2 N3 -24.4(3) . . . . ?
C22 C21 B2 N3 156.71(19) . . . . ?
C26 C21 B2 C41 -142.5(2) . . . . ?
C22 C21 B2 C41 38.6(3) . . . . ?
C26 C21 B2 C31 95.3(2) . . . . ?
C22 C21 B2 C31 -83.6(2) . . . . ?
C32 C31 B2 N3 16.4(3) . . . . ?
C36 C31 B2 N3 -164.95(18) . . . . ?
C32 C31 B2 C41 133.4(2) . . . . ?
C36 C31 B2 C41 -47.9(3) . . . . ?
C32 C31 B2 C21 -104.0(2) . . . . ?
C36 C31 B2 C21 74.6(2) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.048


