# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_small
_database_code_depnum_ccdc_archive 'CCDC 1532996'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H8 B F3 N2 O Te'
_chemical_formula_sum            'C9 H8 B F3 N2 O Te'
_chemical_formula_weight         355.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7368(14)
_cell_length_b                   8.2186(16)
_cell_length_c                   11.478(2)
_cell_angle_alpha                109.16(3)
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                106.25(3)
_cell_volume                     570.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    298
_cell_measurement_theta_max      37.047
_cell_measurement_theta_min      2.741
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.8592
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0586 before and 0.0275 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0563 before and 0.0277 after correction.
 The Ratio of minimum to maximum transmission is 0.80.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 40147 reflections, Rint = 0.0286
 (27692 with I > 3sig(I), Rint = 0.0249)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5920
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.582
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5526
_reflns_number_total             5920
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+0.0999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5704(7) 0.4296(7)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.34013(2) 0.23480(2) 0.79166(2) 0.01294(3) Uani 1 1 d . . . . .
F2 F 0.6217(2) 0.84683(14) 0.81263(10) 0.0258(2) Uani 1 1 d . . . . .
F1 F 0.5764(2) 0.62470(15) 0.89705(10) 0.0299(3) Uani 1 1 d . . . . .
F3 F 0.7902(2) 0.63437(18) 0.74978(14) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.4276(2) 0.55964(15) 0.69089(11) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.3832(2) 0.37533(16) 0.66109(11) 0.01365(19) Uani 1 1 d . . . . .
C1 C 0.2603(2) 0.02058(18) 0.61949(12) 0.0122(2) Uani 1 1 d . . . . .
N2 N 0.2329(3) -0.0036(2) 0.88283(13) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.3354(2) 0.27373(19) 0.54456(13) 0.0137(2) Uani 1 1 d . . . . .
C7 C 0.2288(2) -0.0432(2) 0.39480(13) 0.0144(2) Uani 1 1 d . . . . .
C2 C 0.2729(2) 0.08160(19) 0.51750(12) 0.0123(2) Uani 1 1 d . . . . .
C4 C 0.2080(2) -0.16478(19) 0.59776(13) 0.0150(2) Uani 1 1 d . . . . .
C6 C 0.1748(2) -0.2268(2) 0.37389(13) 0.0150(2) Uani 1 1 d . . . . .
C5 C 0.1667(2) -0.2862(2) 0.47566(15) 0.0165(2) Uani 1 1 d . . . . .
C9 C 0.1473(3) -0.2446(3) 0.98880(17) 0.0243(3) Uani 1 1 d . . . . .
H9A H 0.1993 -0.3421 0.9454 0.036 Uiso 1 1 calc GR . . . .
H9B H -0.0012 -0.2905 0.9855 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.2125 -0.1911 1.0742 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.1949(3) -0.1088(2) 0.93041(15) 0.0190(3) Uani 1 1 d . . . . .
B1 B 0.6103(3) 0.6692(2) 0.79075(15) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.144(4) -0.403(4) 0.458(3) 0.025(6) Uiso 1 1 d . . . . .
H6 H 0.137(4) -0.311(3) 0.293(2) 0.016(5) Uiso 1 1 d . . . . .
H3 H 0.336(4) 0.326(4) 0.486(3) 0.026(6) Uiso 1 1 d . . . . .
H4 H 0.205(5) -0.214(4) 0.662(3) 0.030(7) Uiso 1 1 d . . . . .
H7 H 0.231(4) -0.004(3) 0.326(2) 0.022(6) Uiso 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
Te1 N1 2.1557(13) . ?
Te1 C1 2.0969(16) . ?
Te1 N2 2.4634(16) . ?
F2 B1 1.377(2) . ?
F1 B1 1.394(2) . ?
F3 B1 1.386(2) . ?
O1 N1 1.3782(17) . ?
O1 B1 1.494(2) . ?
N1 C3 1.2933(19) . ?
C1 C2 1.4137(19) . ?
C1 C4 1.397(2) . ?
N2 C8 1.144(2) . ?
C3 C2 1.436(2) . ?
C3 H3 0.91(3) . ?
C7 C2 1.404(2) . ?
C7 C6 1.384(2) . ?
C7 H7 0.95(3) . ?
C4 C5 1.390(2) . ?
C4 H4 0.94(3) . ?
C6 C5 1.404(2) . ?
C6 H6 0.93(2) . ?
C5 H5 0.88(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.451(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Te1 N2 162.44(5) . . ?
C1 Te1 N1 77.70(5) . . ?
C1 Te1 N2 85.34(6) . . ?
N1 O1 B1 113.66(12) . . ?
O1 N1 Te1 125.68(9) . . ?
C3 N1 Te1 115.75(10) . . ?
C3 N1 O1 117.88(12) . . ?
C2 C1 Te1 112.47(10) . . ?
C4 C1 Te1 127.85(10) . . ?
C4 C1 C2 119.62(13) . . ?
C8 N2 Te1 175.58(14) . . ?
N1 C3 C2 116.35(13) . . ?
N1 C3 H3 119.3(17) . . ?
C2 C3 H3 124.2(17) . . ?
C2 C7 H7 120.9(15) . . ?
C6 C7 C2 119.69(13) . . ?
C6 C7 H7 119.4(15) . . ?
C1 C2 C3 117.62(12) . . ?
C7 C2 C1 120.38(13) . . ?
C7 C2 C3 121.99(13) . . ?
C1 C4 H4 123.8(17) . . ?
C5 C4 C1 119.16(13) . . ?
C5 C4 H4 116.9(17) . . ?
C7 C6 C5 119.61(13) . . ?
C7 C6 H6 120.4(15) . . ?
C5 C6 H6 119.9(15) . . ?
C4 C5 C6 121.53(14) . . ?
C4 C5 H5 121.7(18) . . ?
C6 C5 H5 116.6(18) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N2 C8 C9 178.96(19) . . ?
F2 B1 F1 111.39(14) . . ?
F2 B1 F3 111.32(15) . . ?
F2 B1 O1 105.10(14) . . ?
F1 B1 O1 109.64(14) . . ?
F3 B1 F1 109.46(16) . . ?
F3 B1 O1 109.84(14) . . ?

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
Te1 N1 C3 C2 -3.80(18) . . . . ?
Te1 C1 C2 C3 -0.17(17) . . . . ?
Te1 C1 C2 C7 178.73(11) . . . . ?
Te1 C1 C4 C5 -177.71(12) . . . . ?
O1 N1 C3 C2 -174.88(13) . . . . ?
N1 O1 B1 F2 -176.37(13) . . . . ?
N1 O1 B1 F1 -56.54(18) . . . . ?
N1 O1 B1 F3 63.78(18) . . . . ?
N1 C3 C2 C1 2.7(2) . . . . ?
N1 C3 C2 C7 -176.18(14) . . . . ?
C1 C4 C5 C6 -0.5(2) . . . . ?
C7 C6 C5 C4 1.3(2) . . . . ?
C2 C1 C4 C5 -0.8(2) . . . . ?
C2 C7 C6 C5 -0.7(2) . . . . ?
C4 C1 C2 C3 -177.52(14) . . . . ?
C4 C1 C2 C7 1.4(2) . . . . ?
C6 C7 C2 C1 -0.6(2) . . . . ?
C6 C7 C2 C3 178.23(15) . . . . ?
B1 O1 N1 Te1 51.91(17) . . . . ?
B1 O1 N1 C3 -137.98(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5704(7)
2 0.4296(7)

_vrf_PLAT230_small               
;
PROBLEM: Hirshfeld Test Diff for Te1 -- N2 .. 7.5 s.u.
RESPONSE: Te1 . . . N2 is a weak bond and only a weak
          correlation in ADP should be observed.
;
####################################################################### 
# 
# 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_ph6552nd_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1532990'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 B F3 N O P Te'
_chemical_formula_sum            'C25 H20 B F3 N O P Te'
_chemical_formula_weight         576.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1170(7)
_cell_length_b                   13.3307(9)
_cell_length_c                   20.4052(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.848(2)
_cell_angle_gamma                90
_cell_volume                     2711.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.122
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0497 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.9112.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4275
_reflns_number_total             5550
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3), C25(H25), C4(H4), C9(H9), C5(H5), C21(H21), C23(H23),
 C24(H24), C22(H22), C15(H15), C10(H10), C11(H11), C13(H13), C16(H16), C12(H12),
  C17(H17), C19(H19), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.55146(2) 0.72550(2) 0.63195(2) 0.01952(8) Uani 1 1 d . U . . .
P1 P 0.61675(8) 0.59383(6) 0.72642(4) 0.01985(19) Uani 1 1 d . U . . .
F1 F 0.2786(2) 0.76942(14) 0.54142(12) 0.0391(5) Uani 1 1 d . U . . .
F2 F 0.20208(19) 0.90385(17) 0.47709(11) 0.0406(5) Uani 1 1 d . U . . .
F3 F 0.3122(2) 0.92651(16) 0.58271(11) 0.0405(5) Uani 1 1 d . U . . .
O1 O 0.4283(2) 0.87642(17) 0.49763(11) 0.0267(5) Uani 1 1 d . U . . .
N1 N 0.5371(2) 0.84317(18) 0.54142(12) 0.0192(6) Uani 1 1 d . U . . .
C1 C 0.7527(3) 0.7664(2) 0.62712(16) 0.0204(7) Uani 1 1 d . U . . .
C2 C 0.7694(3) 0.8317(2) 0.57471(16) 0.0203(7) Uani 1 1 d . U . . .
C7 C 0.8989(3) 0.8637(2) 0.56851(16) 0.0237(7) Uani 1 1 d . U . . .
H7 H 0.9104 0.9081 0.5335 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4568(3) 0.5633(2) 0.75020(16) 0.0200(7) Uani 1 1 d . U . . .
C6 C 1.0094(3) 0.8317(3) 0.61254(17) 0.0266(7) Uani 1 1 d . U . . .
H6 H 1.0967 0.8539 0.6081 0.032 Uiso 1 1 calc R . . . .
C3 C 0.6525(3) 0.8680(2) 0.52897(16) 0.0219(7) Uani 1 1 d . U . . .
H3 H 0.6616 0.9083 0.4916 0.026 Uiso 1 1 calc R . . . .
C25 C 0.3464(3) 0.5446(2) 0.70000(17) 0.0272(8) Uani 1 1 d . U . . .
H25 H 0.3559 0.5489 0.6546 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7282(3) 0.6374(2) 0.79964(15) 0.0212(7) Uani 1 1 d . U . . .
C4 C 0.8652(3) 0.7352(3) 0.67092(17) 0.0279(8) Uani 1 1 d . U . . .
H4 H 0.8553 0.6915 0.7065 0.033 Uiso 1 1 calc R . . . .
C9 C 0.8339(3) 0.5790(2) 0.83088(17) 0.0246(7) Uani 1 1 d . U . . .
H9 H 0.8444 0.5125 0.8159 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9922(3) 0.7670(3) 0.66331(18) 0.0305(8) Uani 1 1 d . U . . .
H5 H 1.0683 0.7440 0.6934 0.037 Uiso 1 1 calc R . . . .
C21 C 0.4421(3) 0.5576(2) 0.81716(17) 0.0243(7) Uani 1 1 d . U . . .
H21 H 0.5166 0.5698 0.8514 0.029 Uiso 1 1 calc R . . . .
C23 C 0.2089(3) 0.5156(3) 0.78299(18) 0.0304(8) Uani 1 1 d . U . . .
H23 H 0.1240 0.5002 0.7944 0.037 Uiso 1 1 calc R . . . .
C14 C 0.6825(4) 0.4769(2) 0.70130(16) 0.0257(7) Uani 1 1 d . U . . .
C24 C 0.2226(4) 0.5197(3) 0.71683(18) 0.0325(8) Uani 1 1 d . U . . .
H24 H 0.1481 0.5055 0.6830 0.039 Uiso 1 1 calc R . . . .
C22 C 0.3176(4) 0.5338(2) 0.83294(18) 0.0304(8) Uani 1 1 d . U . . .
H22 H 0.3068 0.5301 0.8782 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6564(3) 0.3867(2) 0.73233(17) 0.0269(8) Uani 1 1 d . U . . .
H15 H 0.6053 0.3872 0.7673 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9242(3) 0.6166(3) 0.88362(17) 0.0315(8) Uani 1 1 d . U . . .
H10 H 0.9962 0.5760 0.9048 0.038 Uiso 1 1 calc R . . . .
C11 C 0.9098(4) 0.7130(3) 0.90547(17) 0.0306(8) Uani 1 1 d . U . . .
H11 H 0.9728 0.7391 0.9413 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7138(4) 0.7347(3) 0.82224(19) 0.0379(9) Uani 1 1 d . U . . .
H13 H 0.6420 0.7756 0.8012 0.045 Uiso 1 1 calc R . . . .
C16 C 0.7053(4) 0.2970(2) 0.71189(19) 0.0325(8) Uani 1 1 d . U . . .
H16 H 0.6869 0.2359 0.7325 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8051(4) 0.7719(3) 0.8758(2) 0.0419(10) Uani 1 1 d . U . . .
H12 H 0.7947 0.8379 0.8917 0.050 Uiso 1 1 calc R . . . .
B1 B 0.3030(4) 0.8681(3) 0.5260(2) 0.0255(8) Uani 1 1 d . U . . .
C17 C 0.7806(5) 0.2965(3) 0.6617(2) 0.0565(13) Uani 1 1 d . U . . .
H17 H 0.8089 0.2347 0.6455 0.068 Uiso 1 1 calc R . . . .
C19 C 0.7631(6) 0.4750(3) 0.6529(2) 0.0725(18) Uani 1 1 d . U . . .
H19 H 0.7829 0.5355 0.6320 0.087 Uiso 1 1 calc R . . . .
C18 C 0.8148(6) 0.3850(3) 0.6352(3) 0.091(2) Uani 1 1 d . U . . .
H18 H 0.8749 0.3846 0.6041 0.109 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 P1 2.6073(8) . ?
Te1 N1 2.409(2) . ?
Te1 C1 2.127(3) . ?
P1 C20 1.813(3) . ?
P1 C8 1.807(3) . ?
P1 C14 1.803(3) . ?
F1 B1 1.385(4) . ?
F2 B1 1.384(4) . ?
F3 B1 1.385(5) . ?
O1 N1 1.367(3) . ?
O1 B1 1.484(4) . ?
N1 C3 1.280(4) . ?
C1 C2 1.411(4) . ?
C1 C4 1.385(5) . ?
C2 C7 1.404(4) . ?
C2 C3 1.458(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(5) . ?
C20 C25 1.403(5) . ?
C20 C21 1.402(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(5) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.394(5) . ?
C8 C9 1.387(4) . ?
C8 C13 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C5 H5 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C23 C22 1.387(5) . ?
C14 C15 1.405(4) . ?
C14 C19 1.384(5) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.367(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(6) . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Te1 P1 168.49(6) . . ?
C1 Te1 P1 94.79(9) . . ?
C1 Te1 N1 74.35(10) . . ?
C20 P1 Te1 102.94(10) . . ?
C8 P1 Te1 116.00(11) . . ?
C8 P1 C20 108.06(15) . . ?
C14 P1 Te1 115.53(11) . . ?
C14 P1 C20 105.77(15) . . ?
C14 P1 C8 107.73(16) . . ?
N1 O1 B1 111.5(2) . . ?
O1 N1 Te1 130.43(17) . . ?
C3 N1 Te1 112.5(2) . . ?
C3 N1 O1 116.5(3) . . ?
C2 C1 Te1 115.6(2) . . ?
C4 C1 Te1 125.5(2) . . ?
C4 C1 C2 118.9(3) . . ?
C1 C2 C3 120.1(3) . . ?
C7 C2 C1 119.3(3) . . ?
C7 C2 C3 120.5(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
C25 C20 P1 118.7(2) . . ?
C21 C20 P1 121.4(2) . . ?
C21 C20 C25 119.9(3) . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
N1 C3 C2 117.0(3) . . ?
N1 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C9 C8 P1 121.5(2) . . ?
C9 C8 C13 119.1(3) . . ?
C13 C8 P1 119.2(3) . . ?
C1 C4 H4 119.7 . . ?
C1 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C15 C14 P1 120.3(3) . . ?
C19 C14 P1 120.6(3) . . ?
C19 C14 C15 119.0(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C8 C13 H13 120.1 . . ?
C8 C13 C12 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
F1 B1 F3 109.4(3) . . ?
F1 B1 O1 110.9(3) . . ?
F2 B1 F1 110.7(3) . . ?
F2 B1 F3 110.1(3) . . ?
F2 B1 O1 105.5(3) . . ?
F3 B1 O1 110.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.293 0.000 0.000 240.7 69.2 ?
2 -0.727 0.500 0.500 240.7 69.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_om1_a
_database_code_depnum_ccdc_archive 'CCDC 1532977'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 B F3 N2 O Te'
_chemical_formula_sum            'C15 H13 B F3 N2 O Te'
_chemical_formula_weight         432.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.5091(15)
_cell_length_b                   6.9948(4)
_cell_length_c                   21.1123(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.654(2)
_cell_angle_gamma                90
_cell_volume                     3145.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.732
_cell_measurement_theta_min      3.065
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0485 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.9074.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         3.065
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2971
_reflns_number_total             3467
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0205
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+1.7342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0523
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11), C6(H6), C14(H14), C2(H2), C7(H7), C9(H9),
 C8(H8), C15(H15)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.27291(2) 0.46753(2) 0.43494(2) 0.01427(6) Uani 1 1 d . . . . .
F2 F 0.40710(7) 0.79164(19) 0.51946(7) 0.0243(3) Uani 1 1 d . . . . .
F1 F 0.36405(6) 0.6367(2) 0.57863(7) 0.0255(3) Uani 1 1 d . . . . .
F3 F 0.47078(6) 0.6706(2) 0.63417(8) 0.0311(4) Uani 1 1 d . . . . .
O1 O 0.42515(7) 0.4581(2) 0.54088(9) 0.0204(4) Uani 1 1 d . . . . .
N1 N 0.37334(8) 0.3963(3) 0.47779(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.16383(9) 0.4806(3) 0.36361(10) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.07320(10) 0.5510(3) 0.24971(12) 0.0148(4) Uani 1 1 d . . . . .
H12 H 0.0557 0.6013 0.2018 0.018 Uiso 1 1 calc R . . . .
C13 C 0.03444(10) 0.4716(3) 0.27397(12) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.20090(11) 0.2444(3) 0.22632(12) 0.0176(5) Uani 1 1 d . . . . .
H10 H 0.2320 0.3106 0.2206 0.021 Uiso 1 1 calc R . . . .
C3 C 0.38433(10) 0.2692(3) 0.44044(12) 0.0164(5) Uani 1 1 d . . . . .
C11 C 0.13729(10) 0.5551(3) 0.29632(12) 0.0153(5) Uani 1 1 d . . . . .
H11 H 0.1634 0.6126 0.2802 0.018 Uiso 1 1 calc R . . . .
C1 C 0.27121(10) 0.2605(3) 0.36138(12) 0.0155(5) Uani 1 1 d . . . . .
C6 C 0.16676(10) 0.0930(3) 0.30325(13) 0.0185(5) Uani 1 1 d . . . . .
H6 H 0.1747 0.0543 0.3502 0.022 Uiso 1 1 calc R . . . .
C5 C 0.21229(10) 0.1968(3) 0.29630(12) 0.0162(5) Uani 1 1 d . . . . .
C14 C 0.06230(10) 0.3987(4) 0.34459(12) 0.0176(5) Uani 1 1 d . . . . .
H14 H 0.0372 0.3458 0.3630 0.021 Uiso 1 1 calc R . . . .
C2 C 0.32884(10) 0.1997(3) 0.37701(12) 0.0173(5) Uani 1 1 d . . . . .
H2 H 0.3329 0.1100 0.3458 0.021 Uiso 1 1 calc R . . . .
C4 C 0.44880(11) 0.1983(4) 0.46288(13) 0.0229(5) Uani 1 1 d . . . . .
H4A H 0.4768 0.3073 0.4718 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.4475 0.1184 0.4240 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.4644 0.1225 0.5076 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.11022(11) 0.0461(3) 0.24228(14) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.0792 -0.0224 0.2476 0.027 Uiso 1 1 calc R . . . .
C9 C 0.14425(11) 0.1953(3) 0.16519(13) 0.0216(5) Uani 1 1 d . . . . .
H9 H 0.1368 0.2278 0.1179 0.026 Uiso 1 1 calc R . . . .
C8 C 0.09884(11) 0.0994(4) 0.17324(13) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.0597 0.0698 0.1316 0.029 Uiso 1 1 calc R . . . .
C15 C 0.12678(10) 0.4044(4) 0.38740(12) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.1457 0.3529 0.4353 0.023 Uiso 1 1 calc R . . . .
B1 B 0.41600(12) 0.6454(4) 0.56873(14) 0.0183(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
Te1 N1 2.2185(18) . ?
Te1 N2 2.3324(19) . ?
Te1 C1 2.109(2) . ?
F2 B1 1.397(3) . ?
F1 B1 1.390(3) . ?
F3 B1 1.381(3) . ?
O1 N1 1.378(2) . ?
O1 B1 1.497(3) . ?
N1 C3 1.302(3) . ?
N2 C11 1.341(3) . ?
N2 C15 1.346(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(3) . ?
C12 C11 1.381(3) . ?
C13 C13 1.478(4) 2 ?
C13 C14 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C5 1.401(3) . ?
C10 C9 1.392(3) . ?
C3 C2 1.441(3) . ?
C3 C4 1.492(3) . ?
C11 H11 0.9500 . ?
C1 C5 1.486(3) . ?
C1 C2 1.350(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.399(3) . ?
C6 C7 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Te1 N2 163.37(7) . . ?
C1 Te1 N1 76.09(8) . . ?
C1 Te1 N2 87.30(7) . . ?
N1 O1 B1 114.11(16) . . ?
O1 N1 Te1 129.00(13) . . ?
C3 N1 Te1 115.26(15) . . ?
C3 N1 O1 115.59(18) . . ?
C11 N2 Te1 119.96(15) . . ?
C11 N2 C15 119.1(2) . . ?
C15 N2 Te1 120.85(15) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(2) . . ?
C12 C13 C13 120.1(2) . 2 ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C13 121.5(2) . 2 ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C5 120.4(2) . . ?
N1 C3 C2 114.2(2) . . ?
N1 C3 C4 122.6(2) . . ?
C2 C3 C4 123.2(2) . . ?
N2 C11 C12 122.1(2) . . ?
N2 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C5 C1 Te1 122.89(15) . . ?
C2 C1 Te1 113.53(16) . . ?
C2 C1 C5 123.5(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C10 C5 C1 119.9(2) . . ?
C6 C5 C10 118.7(2) . . ?
C6 C5 C1 121.3(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
N2 C15 C14 122.2(2) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
F2 B1 O1 110.29(19) . . ?
F1 B1 F2 109.1(2) . . ?
F1 B1 O1 110.31(19) . . ?
F3 B1 F2 111.6(2) . . ?
F3 B1 F1 111.4(2) . . ?
F3 B1 O1 104.13(19) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_prelim_a
_database_code_depnum_ccdc_archive 'CCDC 1532991'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2016-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H9 B F3 N O Te'
_chemical_formula_sum            'C10 H9 B F3 N O Te'
_chemical_formula_weight         354.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0270(19)
_cell_length_b                   7.1053(17)
_cell_length_c                   19.994(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.552(4)
_cell_angle_gamma                90
_cell_volume                     1135.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14832
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.435
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      99.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2412
_reflns_number_total             3303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+0.5175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.61066(3) 0.51144(3) 0.25560(2) 0.01575(9) Uani 1 1 d . . . . .
O1 O 0.6268(3) 0.4797(4) 0.10387(13) 0.0187(6) Uani 1 1 d . . . . .
N1 N 0.5320(4) 0.4487(4) 0.15632(16) 0.0161(6) Uani 1 1 d . . . . .
B1 B 0.8031(6) 0.4172(6) 0.1159(2) 0.0170(9) Uani 1 1 d . . . . .
F1 F 0.8110(3) 0.2194(3) 0.12043(11) 0.0240(5) Uani 1 1 d . . . . .
F2 F 0.8755(3) 0.4919(3) 0.17663(12) 0.0230(5) Uani 1 1 d . . . . .
F3 F 0.8814(3) 0.4807(3) 0.06257(12) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.3720(5) 0.4105(5) 0.14374(18) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.2826(5) 0.4004(5) 0.20215(19) 0.0175(8) Uani 1 1 d . . . . .
H2 H 0.1669 0.3697 0.1979 0.021 Uiso 1 1 calc R . . . .
C1 C 0.3637(5) 0.4349(5) 0.2635(2) 0.0158(7) Uani 1 1 d . . . . .
C4 C 0.2944(5) 0.3764(5) 0.07390(19) 0.0188(8) Uani 1 1 d . . . . .
H4A H 0.3738 0.4113 0.0417 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.1928 0.4527 0.0656 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.2657 0.2429 0.0685 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.2923(5) 0.4181(5) 0.32842(19) 0.0166(8) Uani 1 1 d . . . . .
C6 C 0.3957(5) 0.3807(5) 0.38801(19) 0.0186(8) Uani 1 1 d . . . . .
H6 H 0.5134 0.3721 0.3866 0.022 Uiso 1 1 calc R . . . .
C7 C 0.3282(5) 0.3565(5) 0.4484(2) 0.0214(8) Uani 1 1 d . . . . .
H7 H 0.3991 0.3313 0.4882 0.026 Uiso 1 1 calc R . . . .
C8 C 0.1559(5) 0.3689(5) 0.4506(2) 0.0213(9) Uani 1 1 d . . . . .
H8 H 0.1090 0.3503 0.4920 0.026 Uiso 1 1 calc R . . . .
C9 C 0.0530(5) 0.4084(5) 0.3931(2) 0.0211(9) Uani 1 1 d . . . . .
H9 H -0.0643 0.4186 0.3952 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1189(5) 0.4331(5) 0.3322(2) 0.0174(8) Uani 1 1 d . . . . .
H10 H 0.0467 0.4603 0.2929 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 N1 2.072(3) . ?
Te1 C1 2.076(4) . ?
O1 N1 1.372(4) . ?
O1 B1 1.481(5) . ?
N1 C3 1.312(5) . ?
B1 F1 1.410(5) . ?
B1 F2 1.400(5) . ?
B1 F3 1.365(5) . ?
C3 C2 1.431(5) . ?
C3 C4 1.493(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.355(5) . ?
C1 C5 1.473(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.410(5) . ?
C5 C10 1.406(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Te1 C1 79.16(14) . . ?
N1 O1 B1 114.9(3) . . ?
O1 N1 Te1 123.9(2) . . ?
C3 N1 Te1 115.5(3) . . ?
C3 N1 O1 119.4(3) . . ?
F1 B1 O1 110.2(3) . . ?
F2 B1 O1 109.7(3) . . ?
F2 B1 F1 108.0(3) . . ?
F3 B1 O1 106.3(3) . . ?
F3 B1 F1 111.0(3) . . ?
F3 B1 F2 111.6(3) . . ?
N1 C3 C2 114.4(3) . . ?
N1 C3 C4 121.7(3) . . ?
C2 C3 C4 123.9(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C2 C1 Te1 110.9(3) . . ?
C2 C1 C5 126.1(4) . . ?
C5 C1 Te1 123.0(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 120.8(3) . . ?
C10 C5 C1 120.9(4) . . ?
C10 C5 C6 118.3(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.1(4) . . ?
C9 C10 H10 119.9 . . ?

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
Te1 N1 C3 C2 -5.9(4) . . . . ?
Te1 N1 C3 C4 175.5(3) . . . . ?
Te1 C1 C5 C6 -25.0(5) . . . . ?
Te1 C1 C5 C10 157.0(3) . . . . ?
O1 N1 C3 C2 -173.8(3) . . . . ?
O1 N1 C3 C4 7.7(5) . . . . ?
N1 O1 B1 F1 67.2(4) . . . . ?
N1 O1 B1 F2 -51.6(4) . . . . ?
N1 O1 B1 F3 -172.4(3) . . . . ?
N1 C3 C2 C1 1.9(5) . . . . ?
B1 O1 N1 Te1 46.0(4) . . . . ?
B1 O1 N1 C3 -147.2(3) . . . . ?
C3 C2 C1 Te1 3.0(4) . . . . ?
C3 C2 C1 C5 -175.8(3) . . . . ?
C2 C1 C5 C6 153.6(4) . . . . ?
C2 C1 C5 C10 -24.4(6) . . . . ?
C1 C5 C6 C7 -177.0(3) . . . . ?
C1 C5 C10 C9 177.0(3) . . . . ?
C4 C3 C2 C1 -179.6(3) . . . . ?
C5 C6 C7 C8 0.0(6) . . . . ?
C6 C5 C10 C9 -1.0(5) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C10 C5 C6 C7 1.0(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ph6445th
_database_code_depnum_ccdc_archive 'CCDC 1532989'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41 B F3 N3 O Te'
_chemical_formula_sum            'C34 H41 B F3 N3 O Te'
_chemical_formula_weight         703.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7711(15)
_cell_length_b                   16.584(2)
_cell_length_c                   19.770(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.005(3)
_cell_angle_gamma                90
_cell_volume                     3454.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.580
_cell_measurement_theta_min      2.290
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.7673
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         1.053
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7001
_reflns_number_total             7956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.514
_refine_diff_density_min         -3.063
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7956
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1294P)²+52.5642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2753
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8899(16) 0.1101(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C32(H32), C29(H29)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C13(H13), C9(H9), C27(H27), C15(H15), C7(H7), C25(H25),
 C3(H3), C26(H26), C14(H14), C6(H6), C5(H5)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.38652(7) 0.64005(4) 0.31483(3) 0.0235(2) Uani 1 1 d . U . . .
F1 F 0.1380(7) 0.7342(5) 0.3421(4) 0.0432(17) Uani 1 1 d . U . . .
F2 F 0.2149(9) 0.6924(5) 0.4519(4) 0.058(2) Uani 1 1 d . U . . .
F3 F 0.1105(9) 0.8123(5) 0.4330(4) 0.055(2) Uani 1 1 d . U . . .
N005 N 0.4109(7) 0.5278(4) 0.1843(4) 0.0181(14) Uani 1 1 d . U . . .
O1 O 0.3097(10) 0.8070(6) 0.4105(5) 0.0473(19) Uani 1 1 d . U . . .
N007 N 0.4149(7) 0.4573(4) 0.2767(4) 0.0171(14) Uani 1 1 d . U . . .
N1 N 0.3979(11) 0.7654(5) 0.3846(4) 0.0347(18) Uani 1 1 d . U . . .
C11 C 0.4148(9) 0.4348(5) 0.3473(4) 0.0176(15) Uani 1 1 d . U . . .
C10 C 0.4033(9) 0.4481(5) 0.1653(5) 0.0213(17) Uani 1 1 d . U . . .
H10 H 0.3971 0.4279 0.1198 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6665(10) 0.6399(6) 0.3095(5) 0.0265(17) Uani 1 1 d . U . . .
H4 H 0.6468 0.5883 0.2894 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4067(10) 0.5948(5) 0.1367(4) 0.0193(16) Uani 1 1 d . U . . .
C16 C 0.2976(9) 0.4321(5) 0.3665(5) 0.0205(16) Uani 1 1 d . U . . .
C13 C 0.5286(10) 0.3926(6) 0.4588(5) 0.0275(19) Uani 1 1 d . U . . .
H13 H 0.6050 0.3785 0.4900 0.033 Uiso 1 1 calc R . . . .
C12 C 0.5313(9) 0.4163(5) 0.3911(5) 0.0208(16) Uani 1 1 d . U . . .
C24 C 0.5173(10) 0.6119(6) 0.1116(5) 0.0259(18) Uani 1 1 d . U . . .
C20 C 0.1723(10) 0.4483(7) 0.3173(6) 0.029(2) Uani 1 1 d . U . . .
H20 H 0.1929 0.4738 0.2751 0.035 Uiso 1 1 calc R . . . .
C17 C 0.6580(9) 0.4174(6) 0.3679(6) 0.0276(19) Uani 1 1 d . U . . .
H17 H 0.6450 0.4456 0.3223 0.033 Uiso 1 1 calc R . . . .
C1 C 0.5751(10) 0.6822(6) 0.3289(5) 0.0273(18) Uani 1 1 d . U . . .
C9 C 0.4061(10) 0.4039(6) 0.2221(5) 0.0247(19) Uani 1 1 d . U . . .
H9 H 0.4027 0.3468 0.2245 0.030 Uiso 1 1 calc R . . . .
C28 C 0.2913(10) 0.6361(6) 0.1150(5) 0.0257(17) Uani 1 1 d . U . . .
C27 C 0.2917(12) 0.6998(6) 0.0688(6) 0.033(2) Uani 1 1 d . U . . .
H27 H 0.2163 0.7301 0.0531 0.040 Uiso 1 1 calc R . . . .
C15 C 0.3005(11) 0.4079(6) 0.4352(5) 0.0265(19) Uani 1 1 d . U . . .
H15 H 0.2232 0.4040 0.4509 0.032 Uiso 1 1 calc R . . . .
C32 C 0.1700(10) 0.6129(7) 0.1379(6) 0.029(2) Uani 1 1 d . U . . .
H32 H 0.1960 0.5803 0.1811 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4196(8) 0.5349(5) 0.2544(4) 0.0163(15) Uani 1 1 d . U . . .
C7 C 0.7303(14) 0.7853(8) 0.3761(7) 0.048(3) Uani 1 1 d . U . . .
H7 H 0.7509 0.8342 0.4008 0.057 Uiso 1 1 calc R . . . .
C25 C 0.5117(12) 0.6772(6) 0.0660(5) 0.031(2) Uani 1 1 d . U . . .
H25 H 0.5849 0.6920 0.0492 0.037 Uiso 1 1 calc R . . . .
C2 C 0.6039(13) 0.7570(7) 0.3654(6) 0.037(2) Uani 1 1 d . U . . .
C33 C 0.0961(12) 0.6866(8) 0.1570(8) 0.042(3) Uani 1 1 d . U . . .
H33A H 0.1516 0.7184 0.1927 0.063 Uiso 1 1 calc GR . . . .
H33B H 0.0223 0.6680 0.1744 0.063 Uiso 1 1 calc GR . . . .
H33C H 0.0677 0.7200 0.1158 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.6383(12) 0.5609(7) 0.1288(7) 0.041(2) Uani 1 1 d . U . . .
H29 H 0.6355 0.5282 0.1710 0.049 Uiso 1 1 calc R . . . .
C18 C 0.7613(11) 0.4620(8) 0.4186(6) 0.038(3) Uani 1 1 d . U . . .
H18A H 0.7311 0.5160 0.4271 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.8375 0.4664 0.3990 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.7817 0.4321 0.4623 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.5095(14) 0.7966(7) 0.3904(6) 0.041(2) Uani 1 1 d . U . . .
H3 H 0.5271 0.8476 0.4121 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4015(12) 0.7195(7) 0.0455(6) 0.035(2) Uani 1 1 d . U . . .
H26 H 0.3996 0.7636 0.0146 0.042 Uiso 1 1 calc R . . . .
C22 C 0.1014(13) 0.3695(8) 0.2937(8) 0.049(3) Uani 1 1 d . U . . .
H22A H 0.1493 0.3382 0.2657 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.0170 0.3820 0.2661 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.0925 0.3379 0.3343 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.4130(11) 0.3900(6) 0.4801(5) 0.029(2) Uani 1 1 d . U . . .
H14 H 0.4120 0.3755 0.5264 0.035 Uiso 1 1 calc R . . . .
C19 C 0.7003(12) 0.3311(8) 0.3578(8) 0.042(3) Uani 1 1 d . U . . .
H19A H 0.7111 0.3018 0.4017 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.7811 0.3321 0.3424 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.6359 0.3041 0.3229 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.8255(14) 0.7454(9) 0.3523(8) 0.051(3) Uani 1 1 d . U . . .
H6 H 0.9080 0.7684 0.3590 0.062 Uiso 1 1 calc R . . . .
C5 C 0.8007(13) 0.6711(8) 0.3184(7) 0.044(3) Uani 1 1 d . U . . .
H5 H 0.8645 0.6420 0.3020 0.053 Uiso 1 1 calc R . . . .
C34 C 0.0917(13) 0.5565(9) 0.0833(7) 0.047(3) Uani 1 1 d . U . . .
H34A H 0.0591 0.5870 0.0409 0.071 Uiso 1 1 calc GR . . . .
H34B H 0.0205 0.5341 0.1011 0.071 Uiso 1 1 calc GR . . . .
H34C H 0.1458 0.5124 0.0733 0.071 Uiso 1 1 calc GR . . . .
B1 B 0.1946(17) 0.7619(9) 0.4109(7) 0.042(2) Uani 1 1 d . U . . .
C30 C 0.7581(14) 0.6145(9) 0.1446(9) 0.054(3) Uani 1 1 d . U . . .
H30A H 0.7610 0.6484 0.1044 0.081 Uiso 1 1 calc GR . . . .
H30B H 0.8339 0.5803 0.1547 0.081 Uiso 1 1 calc GR . . . .
H30C H 0.7554 0.6488 0.1846 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.0903(12) 0.5069(8) 0.3457(8) 0.047(3) Uani 1 1 d . U . . .
H21A H 0.0562 0.4809 0.3824 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.0202 0.5243 0.3086 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.1411 0.5539 0.3646 0.070 Uiso 1 1 calc GR . . . .
C31 C 0.6478(17) 0.5033(9) 0.0699(9) 0.061(4) Uani 1 1 d . U . . .
H31A H 0.5749 0.4665 0.0620 0.091 Uiso 1 1 calc GR . . . .
H31B H 0.7265 0.4720 0.0822 0.091 Uiso 1 1 calc GR . . . .
H31C H 0.6480 0.5342 0.0277 0.091 Uiso 1 1 calc GR . . . .


_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
Te1 N1 2.484(9) . ?
Te1 C1 2.111(11) . ?
Te1 C8 2.185(8) . ?
F1 B1 1.445(17) . ?
F2 B1 1.400(15) . ?
F3 B1 1.369(16) . ?
N005 C10 1.370(11) . ?
N005 C23 1.451(11) . ?
N005 C8 1.375(11) . ?
O1 N1 1.358(13) . ?
O1 B1 1.45(2) . ?
N007 C11 1.445(11) . ?
N007 C9 1.385(12) . ?
N007 C8 1.364(11) . ?
N1 C3 1.291(18) . ?
C11 C16 1.393(13) . ?
C11 C12 1.403(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.335(13) . ?
C4 H4 0.9500 . ?
C4 C1 1.328(16) . ?
C4 C5 1.510(15) . ?
C23 C24 1.411(14) . ?
C23 C28 1.406(14) . ?
C16 C20 1.515(14) . ?
C16 C15 1.410(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.399(13) . ?
C13 C14 1.395(16) . ?
C12 C17 1.529(14) . ?
C24 C25 1.402(14) . ?
C24 C29 1.532(16) . ?
C20 H20 1.0000 . ?
C20 C22 1.537(16) . ?
C20 C21 1.499(17) . ?
C17 H17 1.0000 . ?
C17 C18 1.525(15) . ?
C17 C19 1.526(16) . ?
C1 C2 1.437(14) . ?
C9 H9 0.9500 . ?
C28 C27 1.398(14) . ?
C28 C32 1.519(15) . ?
C27 H27 0.9500 . ?
C27 C26 1.394(17) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(15) . ?
C32 H32 1.0000 . ?
C32 C33 1.547(15) . ?
C32 C34 1.540(17) . ?
C7 H7 0.9500 . ?
C7 C2 1.414(19) . ?
C7 C6 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(17) . ?
C2 C3 1.384(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.544(19) . ?
C29 C31 1.53(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 H14 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 N1 73.4(4) . . ?
C1 Te1 C8 94.3(4) . . ?
C8 Te1 N1 167.7(4) . . ?
C10 N005 C23 124.7(8) . . ?
C10 N005 C8 110.2(7) . . ?
C8 N005 C23 125.1(7) . . ?
N1 O1 B1 114.0(10) . . ?
C9 N007 C11 125.0(7) . . ?
C8 N007 C11 124.3(7) . . ?
C8 N007 C9 110.6(7) . . ?
O1 N1 Te1 132.6(8) . . ?
C3 N1 Te1 108.8(8) . . ?
C3 N1 O1 118.4(10) . . ?
C16 C11 N007 117.0(8) . . ?
C16 C11 C12 124.7(8) . . ?
C12 C11 N007 118.3(8) . . ?
N005 C10 H10 126.0 . . ?
C9 C10 N005 108.1(8) . . ?
C9 C10 H10 126.0 . . ?
C1 C4 H4 118.8 . . ?
C1 C4 C5 122.4(10) . . ?
C5 C4 H4 118.8 . . ?
C24 C23 N005 117.9(9) . . ?
C28 C23 N005 118.5(8) . . ?
C28 C23 C24 123.5(9) . . ?
C11 C16 C20 123.8(8) . . ?
C11 C16 C15 115.6(9) . . ?
C15 C16 C20 120.5(9) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(9) . . ?
C11 C12 C17 123.4(8) . . ?
C13 C12 C11 117.3(9) . . ?
C13 C12 C17 119.2(9) . . ?
C23 C24 C29 123.5(9) . . ?
C25 C24 C23 117.1(10) . . ?
C25 C24 C29 119.3(10) . . ?
C16 C20 H20 106.8 . . ?
C16 C20 C22 111.3(9) . . ?
C22 C20 H20 106.8 . . ?
C21 C20 C16 112.9(10) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C22 111.8(10) . . ?
C12 C17 H17 108.1 . . ?
C18 C17 C12 112.5(9) . . ?
C18 C17 H17 108.1 . . ?
C18 C17 C19 110.1(9) . . ?
C19 C17 C12 109.7(9) . . ?
C19 C17 H17 108.1 . . ?
C4 C1 Te1 122.6(7) . . ?
C4 C1 C2 120.3(10) . . ?
C2 C1 Te1 117.0(9) . . ?
N007 C9 H9 126.6 . . ?
C10 C9 N007 106.8(8) . . ?
C10 C9 H9 126.6 . . ?
C23 C28 C32 123.2(9) . . ?
C27 C28 C23 116.4(10) . . ?
C27 C28 C32 120.4(9) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(10) . . ?
C26 C27 H27 119.6 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(10) . . ?
C14 C15 H15 119.3 . . ?
C28 C32 H32 106.6 . . ?
C28 C32 C33 112.9(9) . . ?
C28 C32 C34 108.9(9) . . ?
C33 C32 H32 106.6 . . ?
C34 C32 H32 106.6 . . ?
C34 C32 C33 114.6(10) . . ?
N005 C8 Te1 129.4(6) . . ?
N007 C8 Te1 123.7(6) . . ?
N007 C8 N005 104.2(7) . . ?
C2 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C2 123.4(12) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(11) . . ?
C26 C25 H25 119.8 . . ?
C7 C2 C1 117.5(12) . . ?
C3 C2 C1 119.4(12) . . ?
C3 C2 C7 123.1(11) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C29 H29 108.3 . . ?
C24 C29 C30 111.4(10) . . ?
C30 C29 H29 108.3 . . ?
C31 C29 C24 111.4(12) . . ?
C31 C29 H29 108.3 . . ?
C31 C29 C30 109.2(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C3 C2 121.2(11) . . ?
N1 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(10) . . ?
C25 C26 H26 119.1 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 H14 119.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(13) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.0(13) . . ?
C6 C5 H5 122.0 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F1 B1 O1 110.7(10) . . ?
F2 B1 F1 105.6(11) . . ?
F2 B1 O1 113.4(12) . . ?
F3 B1 F1 108.4(12) . . ?
F3 B1 F2 110.5(11) . . ?
F3 B1 O1 108.1(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8899(16)
2 0.1101(16)

####################################################################### 
# 
# 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_ph3_7_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1532984'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 B N O Te'
_chemical_formula_sum            'C28 H24 B N O Te'
_chemical_formula_weight         528.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.109(2)
_cell_length_b                   9.698(2)
_cell_length_c                   23.678(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.817(4)
_cell_angle_gamma                90
_cell_volume                     2272.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.489
_cell_measurement_theta_min      2.417
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0611 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8563.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.568
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5208
_reflns_number_total             6340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.8762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C26(H26), C6(H6), C27(H27), C24(H24), C12(H12), C16(H16), C28(H28),
 C25(H25), C10(H10), C15(H15), C8(H8), C22(H22), C9(H9), C18(H18), C19(H19),
 C21(H21), C13(H13), C7(H7), C14(H14), C20(H20)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.60933(2) 0.48044(2) 0.19708(2) 0.01246(5) Uani 1 1 d . U . . .
O1 O 0.70389(16) 0.67321(15) 0.29851(6) 0.0130(3) Uani 1 1 d . U . . .
N1 N 0.74058(18) 0.59899(18) 0.25573(8) 0.0111(4) Uani 1 1 d . U . . .
C3 C 0.8646(2) 0.6087(2) 0.24648(9) 0.0124(4) Uani 1 1 d . U . . .
C2 C 0.8882(2) 0.5323(2) 0.19810(9) 0.0137(4) Uani 1 1 d . U . . .
H2 H 0.9735 0.5323 0.1890 0.016 Uiso 1 1 calc R . . . .
C1 C 0.7853(2) 0.4592(2) 0.16514(9) 0.0122(4) Uani 1 1 d . U . . .
C26 C 1.0031(2) 0.2808(2) 0.40253(10) 0.0159(5) Uani 1 1 d . U . . .
H26 H 1.0733 0.2180 0.4132 0.019 Uiso 1 1 calc R . . . .
C23 C 0.7888(2) 0.4723(2) 0.36963(9) 0.0126(4) Uani 1 1 d . U . . .
C4 C 0.9681(2) 0.6943(2) 0.28435(10) 0.0168(5) Uani 1 1 d . U . . .
H4A H 0.9244 0.7659 0.3017 0.025 Uiso 1 1 calc GR . . . .
H4B H 1.0269 0.7348 0.2618 0.025 Uiso 1 1 calc GR . . . .
H4C H 1.0201 0.6374 0.3140 0.025 Uiso 1 1 calc GR . . . .
C11 C 0.5193(2) 0.5262(2) 0.33007(9) 0.0130(4) Uani 1 1 d . U . . .
C6 C 0.6934(2) 0.2801(2) 0.09217(10) 0.0156(5) Uani 1 1 d . U . . .
H6 H 0.6215 0.2661 0.1105 0.019 Uiso 1 1 calc R . . . .
C27 C 1.0191(2) 0.4172(3) 0.41971(10) 0.0184(5) Uani 1 1 d . U . . .
H27 H 1.1010 0.4465 0.4420 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6705(2) 0.7063(2) 0.39823(9) 0.0135(4) Uani 1 1 d . U . . .
C24 C 0.7760(2) 0.3343(2) 0.35267(9) 0.0140(4) Uani 1 1 d . U . . .
H24 H 0.6951 0.3046 0.3297 0.017 Uiso 1 1 calc R . . . .
C12 C 0.4681(2) 0.4180(2) 0.35912(10) 0.0156(5) Uani 1 1 d . U . . .
H12 H 0.5263 0.3721 0.3887 0.019 Uiso 1 1 calc R . . . .
C5 C 0.7929(2) 0.3767(2) 0.11388(9) 0.0114(4) Uani 1 1 d . U . . .
C16 C 0.4253(2) 0.5897(2) 0.28567(9) 0.0140(4) Uani 1 1 d . U . . .
H16 H 0.4545 0.6617 0.2653 0.017 Uiso 1 1 calc R . . . .
C28 C 0.9142(2) 0.5103(2) 0.40403(10) 0.0164(5) Uani 1 1 d . U . . .
H28 H 0.9270 0.6011 0.4167 0.020 Uiso 1 1 calc R . . . .
C25 C 0.8805(2) 0.2395(2) 0.36907(10) 0.0158(5) Uani 1 1 d . U . . .
H25 H 0.8679 0.1480 0.3575 0.019 Uiso 1 1 calc R . . . .
C10 C 0.9006(2) 0.3955(2) 0.08520(10) 0.0148(4) Uani 1 1 d . U . . .
H10 H 0.9680 0.4591 0.0994 0.018 Uiso 1 1 calc R . . . .
C15 C 0.2909(2) 0.5495(2) 0.27104(10) 0.0186(5) Uani 1 1 d . U . . .
H15 H 0.2321 0.5936 0.2411 0.022 Uiso 1 1 calc R . . . .
C8 C 0.8076(2) 0.2250(2) 0.01496(10) 0.0176(5) Uani 1 1 d . U . . .
H8 H 0.8118 0.1748 -0.0181 0.021 Uiso 1 1 calc R . . . .
C22 C 0.6810(2) 0.8472(2) 0.38720(10) 0.0154(4) Uani 1 1 d . U . . .
H22 H 0.6938 0.8749 0.3511 0.019 Uiso 1 1 calc R . . . .
C9 C 0.9071(2) 0.3205(2) 0.03620(10) 0.0163(5) Uani 1 1 d . U . . .
H9 H 0.9785 0.3342 0.0175 0.020 Uiso 1 1 calc R . . . .
C18 C 0.6538(2) 0.6716(3) 0.45379(10) 0.0178(5) Uani 1 1 d . U . . .
H18 H 0.6478 0.5791 0.4632 0.021 Uiso 1 1 calc R . . . .
C19 C 0.6458(2) 0.7712(3) 0.49540(10) 0.0223(5) Uani 1 1 d . U . . .
H19 H 0.6348 0.7443 0.5319 0.027 Uiso 1 1 calc R . . . .
C21 C 0.6727(2) 0.9476(3) 0.42866(11) 0.0210(5) Uani 1 1 d . U . . .
H21 H 0.6798 1.0404 0.4198 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3334(2) 0.3776(2) 0.34499(10) 0.0188(5) Uani 1 1 d . U . . .
H13 H 0.3031 0.3060 0.3652 0.023 Uiso 1 1 calc R . . . .
C7 C 0.7017(2) 0.2044(2) 0.04297(10) 0.0183(5) Uani 1 1 d . U . . .
H7 H 0.6354 0.1395 0.0288 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2442(2) 0.4432(3) 0.30118(11) 0.0210(5) Uani 1 1 d . U . . .
H14 H 0.1540 0.4166 0.2920 0.025 Uiso 1 1 calc R . . . .
C20 C 0.6541(2) 0.9095(3) 0.48279(11) 0.0231(5) Uani 1 1 d . U . . .
H20 H 0.6472 0.9761 0.5103 0.028 Uiso 1 1 calc R . . . .
B1 B 0.6712(3) 0.5871(3) 0.35015(10) 0.0124(5) Uani 1 1 d . 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
Te1 N1 2.0630(18) . ?
Te1 C1 2.081(2) . ?
O1 N1 1.355(2) . ?
O1 B1 1.571(3) . ?
N1 C3 1.319(3) . ?
C3 C2 1.425(3) . ?
C3 C4 1.484(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.364(3) . ?
C1 C5 1.469(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C26 C25 1.387(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.408(3) . ?
C23 B1 1.625(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C11 C12 1.410(3) . ?
C11 C16 1.407(3) . ?
C11 B1 1.623(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.394(3) . ?
C6 C7 1.394(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C17 C22 1.400(3) . ?
C17 C18 1.401(3) . ?
C17 B1 1.623(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(3) . ?
C5 C10 1.408(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(3) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.383(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.390(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C8 C7 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.397(3) . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Te1 C1 79.62(8) . . ?
N1 O1 B1 115.67(15) . . ?
O1 N1 Te1 124.23(13) . . ?
C3 N1 Te1 115.48(15) . . ?
C3 N1 O1 120.06(18) . . ?
N1 C3 C2 114.7(2) . . ?
N1 C3 C4 121.1(2) . . ?
C2 C3 C4 124.2(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2 120.1 . . ?
C2 C1 Te1 110.45(15) . . ?
C2 C1 C5 126.4(2) . . ?
C5 C1 Te1 123.19(16) . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C24 C23 C28 115.9(2) . . ?
C24 C23 B1 123.7(2) . . ?
C28 C23 B1 120.3(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C11 B1 123.24(19) . . ?
C16 C11 C12 115.5(2) . . ?
C16 C11 B1 120.9(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C22 C17 C18 116.0(2) . . ?
C22 C17 B1 123.6(2) . . ?
C18 C17 B1 120.4(2) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(2) . . ?
C13 C12 H12 118.9 . . ?
C6 C5 C1 121.0(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C1 120.3(2) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 C11 122.7(2) . . ?
C15 C16 H16 118.6 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.3(2) . . ?
C27 C28 H28 118.9 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 119.9(2) . . ?
C7 C8 H8 120.0 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.1(2) . . ?
C21 C22 H22 118.9 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
O1 B1 C23 109.05(18) . . ?
O1 B1 C11 107.64(17) . . ?
O1 B1 C17 101.51(17) . . ?
C11 B1 C23 115.29(19) . . ?
C11 B1 C17 108.95(18) . . ?
C17 B1 C23 113.36(18) . . ?

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
Te1 N1 C3 C2 -1.6(2) . . . . ?
Te1 N1 C3 C4 178.12(16) . . . . ?
Te1 C1 C5 C6 -16.5(3) . . . . ?
Te1 C1 C5 C10 162.55(16) . . . . ?
O1 N1 C3 C2 -176.28(18) . . . . ?
O1 N1 C3 C4 3.4(3) . . . . ?
N1 O1 B1 C23 46.2(2) . . . . ?
N1 O1 B1 C11 -79.5(2) . . . . ?
N1 O1 B1 C17 166.12(16) . . . . ?
N1 C3 C2 C1 1.2(3) . . . . ?
C3 C2 C1 Te1 -0.2(3) . . . . ?
C3 C2 C1 C5 179.4(2) . . . . ?
C2 C1 C5 C6 163.9(2) . . . . ?
C2 C1 C5 C10 -17.0(3) . . . . ?
C1 C5 C10 C9 -178.6(2) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C4 C3 C2 C1 -178.5(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C11 C16 C15 C14 0.6(3) . . . . ?
C6 C5 C10 C9 0.5(3) . . . . ?
C27 C26 C25 C24 0.6(3) . . . . ?
C17 C22 C21 C20 0.2(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C24 C23 C28 C27 0.6(3) . . . . ?
C24 C23 B1 O1 -99.2(2) . . . . ?
C24 C23 B1 C11 21.9(3) . . . . ?
C24 C23 B1 C17 148.5(2) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C12 C11 B1 O1 163.95(19) . . . . ?
C12 C11 B1 C23 42.0(3) . . . . ?
C12 C11 B1 C17 -86.7(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C5 C10 C9 C8 -0.3(3) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C16 C11 B1 O1 -23.1(3) . . . . ?
C16 C11 B1 C23 -145.0(2) . . . . ?
C16 C11 B1 C17 86.2(2) . . . . ?
C16 C15 C14 C13 -0.9(4) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C28 C23 B1 O1 78.6(2) . . . . ?
C28 C23 B1 C11 -160.3(2) . . . . ?
C28 C23 B1 C17 -33.7(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C22 C17 C18 C19 1.0(3) . . . . ?
C22 C17 B1 O1 6.8(3) . . . . ?
C22 C17 B1 C23 123.6(2) . . . . ?
C22 C17 B1 C11 -106.6(2) . . . . ?
C22 C21 C20 C19 1.0(4) . . . . ?
C9 C8 C7 C6 0.7(4) . . . . ?
C18 C17 C22 C21 -1.2(3) . . . . ?
C18 C17 B1 O1 -175.62(19) . . . . ?
C18 C17 B1 C23 -58.8(3) . . . . ?
C18 C17 B1 C11 71.0(3) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C7 C6 C5 C1 179.0(2) . . . . ?
C7 C6 C5 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
B1 O1 N1 Te1 72.4(2) . . . . ?
B1 O1 N1 C3 -113.3(2) . . . . ?
B1 C23 C24 C25 178.3(2) . . . . ?
B1 C23 C28 C27 -177.4(2) . . . . ?
B1 C11 C12 C13 172.8(2) . . . . ?
B1 C11 C16 C15 -173.4(2) . . . . ?
B1 C17 C22 C21 176.5(2) . . . . ?
B1 C17 C18 C19 -176.7(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ph574_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1532988'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C20 H18 B2 F6 N2 O3 Te2), C27 H37 N2, C7 H8'
_chemical_formula_sum            'C44 H54 B F3 N3 O1.50 Te'
_chemical_formula_weight         844.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.2007(6)
_cell_length_b                   20.9116(10)
_cell_length_c                   17.3413(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.7730(10)
_cell_angle_gamma                90
_cell_volume                     4213.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.285
_cell_measurement_theta_min      2.305
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0608 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.9081. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57637
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                16188
_reflns_number_total             17086
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 7535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         17086
_refine_ls_number_restraints     833
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C57(H57), C42(H42), C69(H69), C72(H72), C60(H60), C30(H30), C33(H33), C45(H45)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C48(H48), C12(H12), C2(H2), C23(H23), C26(H26), C20(H20), C54(H54),
 C27(H27), C19(H19), C66(H66), C67(H67), C53(H53), C38(H38), C17(H17), C22(H22),
  C18(H18), C55(H55), C39(H39), C65(H65), C16(H16), C9(H9), C10(H10), C40(H40),
 C49(H49), C28(H28), C88(H88), C81(H81), C50(H50), C8(H8), C87(H87), C6(H6),
 C84(H84), C85(H85), C7(H7), C79(H79), C80(H80), C86(H86), C78(H78), C77(H77)
3.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C70(H70A,H70B,
 H70C), C4(H4A,H4B,H4C), C71(H71A,H71B,H71C), C43(H43A,H43B,H43C), C74(H74A,
 H74B,H74C), C73(H73A,H73B,H73C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C),
 C61(H61A,H61B,H61C), C59(H59A,H59B,H59C), C46(H46A,H46B,H46C), C44(H44A,H44B,
 H44C), C47(H47A,H47B,H47C), C82(H82A,H82B,H82C), C62(H62A,H62B,H62C), C75(H75A,
 H75B,H75C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te 0.65584(2) 0.64220(2) 0.69170(2) 0.01599(7) Uani 1 1 d . U . . .
Te1 Te 0.59197(2) 0.79887(2) 0.62887(2) 0.01849(7) Uani 1 1 d . U . . .
F6 F 0.4022(2) 0.44483(13) 0.64886(18) 0.0350(7) Uani 1 1 d . U . . .
F5 F 0.4399(2) 0.55195(12) 0.65240(15) 0.0244(5) Uani 1 1 d . U . . .
F1 F 0.5734(3) 0.97340(14) 0.51015(19) 0.0415(7) Uani 1 1 d . U . . .
F2 F 0.5037(3) 0.93769(14) 0.38073(18) 0.0397(7) Uani 1 1 d . U . . .
F4 F 0.5042(2) 0.49264(14) 0.76692(16) 0.0343(7) Uani 1 1 d . U . . .
O3 O 0.6897(2) 0.73602(14) 0.71207(17) 0.0184(6) Uani 1 1 d . U . . .
O1 O 0.4254(3) 0.89690(16) 0.47360(19) 0.0286(7) Uani 1 1 d . U . . .
F3 F 0.6182(2) 0.87260(14) 0.47934(18) 0.0384(7) Uani 1 1 d . U . . .
N5 N 0.3107(3) 0.55690(17) 0.4469(2) 0.0178(7) Uani 1 1 d . U . . .
N4 N 0.4642(3) 1.10876(17) 0.3243(2) 0.0194(8) Uani 1 1 d . U . . .
N6 N 0.4326(3) 0.48603(17) 0.4331(2) 0.0178(7) Uani 1 1 d . U . . .
O2 O 0.5865(2) 0.47541(14) 0.6611(2) 0.0260(7) Uani 1 1 d . U . . .
N3 N 0.3210(3) 1.10561(17) 0.3723(2) 0.0193(7) Uani 1 1 d . U . . .
N2 N 0.6649(3) 0.52495(17) 0.6702(2) 0.0204(8) Uani 1 1 d . U . . .
C21 C 0.4134(3) 1.0740(2) 0.3676(3) 0.0207(9) Uani 1 1 d . U . . .
H21 H 0.4382 1.0343 0.3907 0.025 Uiso 1 1 calc R . . . .
C63 C 0.5384(3) 0.4513(2) 0.4401(3) 0.0202(9) Uani 1 1 d . U . . .
C11 C 0.8188(3) 0.6215(2) 0.6808(3) 0.0172(8) Uani 1 1 d . U . . .
C48 C 0.4180(4) 0.5353(2) 0.4783(3) 0.0185(9) Uani 1 1 d . U . . .
H48 H 0.4731 0.5516 0.5236 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2329(4) 1.0820(2) 0.4061(3) 0.0218(9) Uani 1 1 d . U . . .
C12 C 0.8456(3) 0.5596(2) 0.6723(3) 0.0204(9) Uani 1 1 d . U . . .
H12 H 0.9192 0.5500 0.6705 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3614(4) 0.8294(2) 0.6436(3) 0.0304(11) Uani 1 1 d . U . . .
H2 H 0.3005 0.8288 0.6654 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4011(4) 1.1645(2) 0.2996(3) 0.0214(9) Uani 1 1 d . U . . .
H23 H 0.4175 1.1970 0.2683 0.026 Uiso 1 1 calc R . . . .
C26 C 0.1402(4) 1.0855(2) 0.5088(3) 0.0317(11) Uani 1 1 d . U . . .
H26 H 0.1349 1.1004 0.5581 0.038 Uiso 1 1 calc R . . . .
N1 N 0.4405(3) 0.86645(17) 0.5478(2) 0.0227(8) Uani 1 1 d . U . . .
C29 C 0.1524(4) 1.0391(2) 0.3596(3) 0.0263(10) Uani 1 1 d . U . . .
C58 C 0.1705(5) 0.5442(3) 0.6407(3) 0.0365(12) Uani 1 1 d . U . . .
H58A H 0.2458 0.5576 0.6730 0.055 Uiso 1 1 calc GR . . . .
H58B H 0.1557 0.5019 0.6564 0.055 Uiso 1 1 calc GR . . . .
H58C H 0.1139 0.5731 0.6488 0.055 Uiso 1 1 calc GR . . . .
C57 C 0.1645(4) 0.5442(2) 0.5510(3) 0.0265(10) Uani 1 1 d . U . . .
H57 H 0.2199 0.5127 0.5438 0.032 Uiso 1 1 calc R . . . .
C68 C 0.6226(4) 0.4821(2) 0.4139(3) 0.0236(9) Uani 1 1 d . U . . .
C56 C 0.2871(4) 0.6728(2) 0.4407(3) 0.0276(10) Uani 1 1 d . U . . .
C36 C 0.5627(4) 1.0882(2) 0.2985(3) 0.0279(10) Uani 1 1 d . U . . .
C20 C 0.8803(4) 0.7215(2) 0.6261(3) 0.0264(10) Uani 1 1 d . U . . .
H20 H 0.8085 0.7235 0.5872 0.032 Uiso 1 1 calc R . . . .
C51 C 0.2636(4) 0.6147(2) 0.4718(3) 0.0236(9) Uani 1 1 d . U . . .
C54 C 0.1755(5) 0.7236(3) 0.5170(3) 0.0374(12) Uani 1 1 d . U . . .
H54 H 0.1463 0.7607 0.5330 0.045 Uiso 1 1 calc R . . . .
C52 C 0.1951(4) 0.6082(2) 0.5231(3) 0.0244(9) Uani 1 1 d . U . . .
C27 C 0.0581(4) 1.0440(3) 0.4633(3) 0.0352(12) Uani 1 1 d . U . . .
H27 H -0.0029 1.0320 0.4817 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9632(5) 0.7672(2) 0.6265(3) 0.0367(12) Uani 1 1 d . U . . .
H19 H 0.9473 0.7992 0.5875 0.044 Uiso 1 1 calc R . . . .
C42 C 0.6910(4) 1.1555(2) 0.4137(3) 0.0336(11) Uani 1 1 d . U . . .
H42 H 0.6243 1.1839 0.4041 0.040 Uiso 1 1 calc R . . . .
C14 C 0.7960(4) 0.4395(2) 0.6561(3) 0.0307(11) Uani 1 1 d . U . . .
H14A H 0.7825 0.4140 0.6984 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.8758 0.4370 0.6593 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.7496 0.4238 0.6044 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.7649(3) 0.5075(2) 0.6659(3) 0.0202(9) Uani 1 1 d . U . . .
C66 C 0.7263(4) 0.3813(2) 0.4356(3) 0.0323(11) Uani 1 1 d . U . . .
H66 H 0.7893 0.3571 0.4335 0.039 Uiso 1 1 calc R . . . .
C67 C 0.7176(4) 0.4443(3) 0.4125(3) 0.0304(11) Uani 1 1 d . U . . .
H67 H 0.7759 0.4626 0.3956 0.036 Uiso 1 1 calc R . . . .
C31 C 0.2904(6) 1.1889(3) 0.5924(4) 0.0453(14) Uani 1 1 d . U . . .
H31A H 0.2239 1.2136 0.5642 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.3522 1.2171 0.6195 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.2720 1.1619 0.6315 0.068 Uiso 1 1 calc GR . . . .
C69 C 0.4549(4) 0.3572(2) 0.4978(3) 0.0246(10) Uani 1 1 d . U . . .
H69 H 0.4044 0.3911 0.5063 0.030 Uiso 1 1 calc R . . . .
C72 C 0.6151(4) 0.5519(2) 0.3886(3) 0.0278(10) Uani 1 1 d . U . . .
H72 H 0.5360 0.5658 0.3816 0.033 Uiso 1 1 calc R . . . .
C53 C 0.1507(4) 0.6648(3) 0.5447(3) 0.0324(11) Uani 1 1 d . U . . .
H53 H 0.1040 0.6629 0.5782 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2318(4) 1.1053(2) 0.4813(3) 0.0240(9) Uani 1 1 d . U . . .
C37 C 0.6717(4) 1.1127(2) 0.3404(3) 0.0290(11) Uani 1 1 d . U . . .
C64 C 0.5456(4) 0.3882(2) 0.4664(3) 0.0218(9) Uani 1 1 d . U . . .
C15 C 0.9036(4) 0.6727(2) 0.6834(3) 0.0207(9) Uani 1 1 d . U . . .
C38 C 0.7619(4) 1.0939(3) 0.3119(4) 0.0432(13) Uani 1 1 d . U . . .
H38 H 0.8358 1.1090 0.3374 0.052 Uiso 1 1 calc R . . . .
C17 C 1.0939(4) 0.7169(3) 0.7421(4) 0.0371(12) Uani 1 1 d . U . . .
H17 H 1.1660 0.7150 0.7808 0.045 Uiso 1 1 calc R . . . .
C70 C 0.5096(4) 0.3239(2) 0.5793(3) 0.0325(11) Uani 1 1 d . U . . .
H70A H 0.5490 0.2860 0.5710 0.049 Uiso 1 1 calc GR . . . .
H70B H 0.4505 0.3124 0.6028 0.049 Uiso 1 1 calc GR . . . .
H70C H 0.5633 0.3523 0.6151 0.049 Uiso 1 1 calc GR . . . .
C1 C 0.4561(4) 0.7955(2) 0.6800(3) 0.0235(9) Uani 1 1 d . U . . .
C22 C 0.3119(3) 1.1623(2) 0.3294(2) 0.0168(8) Uani 1 1 d . U . . .
H22 H 0.2547 1.1930 0.3226 0.020 Uiso 1 1 calc R . . . .
C18 C 1.0697(4) 0.7648(3) 0.6855(3) 0.0393(13) Uani 1 1 d . U . . .
H18 H 1.1249 0.7958 0.6866 0.047 Uiso 1 1 calc R . . . .
C55 C 0.2429(4) 0.7282(3) 0.4660(3) 0.0353(12) Uani 1 1 d . U . . .
H55 H 0.2589 0.7681 0.4483 0.042 Uiso 1 1 calc R . . . .
C3 C 0.3505(4) 0.8670(2) 0.5715(3) 0.0272(10) Uani 1 1 d . U . . .
C60 C 0.3511(5) 0.6781(3) 0.3783(3) 0.0344(12) Uani 1 1 d . U . . .
H60 H 0.3767 0.6351 0.3692 0.041 Uiso 1 1 calc R . . . .
C4 C 0.2411(4) 0.9016(3) 0.5263(4) 0.0398(13) Uani 1 1 d . U . . .
H4A H 0.2094 0.8829 0.4736 0.060 Uiso 1 1 calc GR . . . .
H4B H 0.2578 0.9459 0.5207 0.060 Uiso 1 1 calc GR . . . .
H4C H 0.1864 0.8980 0.5559 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.7433(5) 1.0536(3) 0.2468(5) 0.0593(18) Uani 1 1 d . U . . .
H39 H 0.8049 1.0413 0.2292 0.071 Uiso 1 1 calc R . . . .
C65 C 0.6408(4) 0.3538(2) 0.4620(3) 0.0295(10) Uani 1 1 d . U . . .
H65 H 0.6473 0.3109 0.4772 0.035 Uiso 1 1 calc R . . . .
C16 C 1.0119(4) 0.6712(2) 0.7421(3) 0.0275(10) Uani 1 1 d . U . . .
H16 H 1.0288 0.6393 0.7813 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4372(4) 0.6527(2) 0.8079(3) 0.0348(12) Uani 1 1 d . U . . .
H9 H 0.4067 0.6115 0.8003 0.042 Uiso 1 1 calc R . . . .
C30 C 0.3267(4) 1.1479(2) 0.5323(3) 0.0298(10) Uani 1 1 d . U . . .
H30 H 0.3514 1.1764 0.4959 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1560(4) 1.0136(2) 0.2781(3) 0.0323(11) Uani 1 1 d . U . . .
H33 H 0.2158 1.0372 0.2631 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4222(4) 0.6928(2) 0.7423(3) 0.0285(10) Uani 1 1 d . U . . .
H10 H 0.3808 0.6786 0.6909 0.034 Uiso 1 1 calc R . . . .
C71 C 0.3809(5) 0.3104(2) 0.4355(3) 0.0362(12) Uani 1 1 d . U . . .
H71A H 0.3429 0.3329 0.3864 0.054 Uiso 1 1 calc GR . . . .
H71B H 0.3244 0.2913 0.4567 0.054 Uiso 1 1 calc GR . . . .
H71C H 0.4290 0.2775 0.4245 0.054 Uiso 1 1 calc GR . . . .
C83 C 0.0970(7) 0.3075(4) 0.6445(4) 0.0658(19) Uani 1 1 d . U . . .
C40 C 0.6344(5) 1.0311(3) 0.2071(5) 0.064(2) Uani 1 1 d . U . . .
H40 H 0.6237 1.0041 0.1628 0.077 Uiso 1 1 calc R . . . .
C49 C 0.3313(4) 0.4765(2) 0.3712(3) 0.0209(9) Uani 1 1 d . U . . .
H49 H 0.3181 0.4453 0.3312 0.025 Uiso 1 1 calc R . . . .
C43 C 0.7985(4) 1.1971(2) 0.4286(4) 0.0390(13) Uani 1 1 d . U . . .
H43A H 0.8650 1.1702 0.4373 0.059 Uiso 1 1 calc GR . . . .
H43B H 0.8070 1.2233 0.4755 0.059 Uiso 1 1 calc GR . . . .
H43C H 0.7911 1.2239 0.3823 0.059 Uiso 1 1 calc GR . . . .
C74 C 0.6379(6) 0.5625(3) 0.3080(4) 0.0534(16) Uani 1 1 d . U . . .
H74A H 0.7174 0.5538 0.3141 0.080 Uiso 1 1 calc GR . . . .
H74B H 0.6206 0.6060 0.2911 0.080 Uiso 1 1 calc GR . . . .
H74C H 0.5902 0.5343 0.2680 0.080 Uiso 1 1 calc GR . . . .
C73 C 0.6926(6) 0.5923(3) 0.4549(4) 0.0507(16) Uani 1 1 d . U . . .
H73A H 0.6762 0.5842 0.5047 0.076 Uiso 1 1 calc GR . . . .
H73B H 0.6795 0.6367 0.4410 0.076 Uiso 1 1 calc GR . . . .
H73C H 0.7715 0.5819 0.4612 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.1901(5) 0.9424(3) 0.2852(4) 0.0467(14) Uani 1 1 d . U . . .
H35A H 0.2624 0.9371 0.3267 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.1971 0.9277 0.2344 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.1320 0.9179 0.2987 0.070 Uiso 1 1 calc GR . . . .
C41 C 0.5402(5) 1.0480(3) 0.2321(4) 0.0465(15) Uani 1 1 d . U . . .
C45 C 0.4217(6) 1.0226(3) 0.1867(5) 0.0621(19) Uani 1 1 d . U . . .
H45 H 0.3709 1.0319 0.2195 0.075 Uiso 1 1 calc R . . . .
C5 C 0.4680(4) 0.7542(2) 0.7520(3) 0.0243(9) Uani 1 1 d . U . . .
C28 C 0.0648(4) 1.0200(3) 0.3913(3) 0.0333(11) Uani 1 1 d . U . . .
H28 H 0.0101 0.9906 0.3629 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0433(4) 1.0239(3) 0.2122(3) 0.0354(12) Uani 1 1 d . U . . .
H34A H -0.0151 0.9974 0.2224 0.053 Uiso 1 1 calc GR . . . .
H34B H 0.0522 1.0129 0.1607 0.053 Uiso 1 1 calc GR . . . .
H34C H 0.0211 1.0680 0.2118 0.053 Uiso 1 1 calc GR . . . .
C61 C 0.2681(7) 0.7018(3) 0.2975(4) 0.0596(18) Uani 1 1 d . U . . .
H61A H 0.2073 0.6713 0.2777 0.089 Uiso 1 1 calc GR . . . .
H61B H 0.3092 0.7068 0.2587 0.089 Uiso 1 1 calc GR . . . .
H61C H 0.2360 0.7422 0.3057 0.089 Uiso 1 1 calc GR . . . .
C59 C 0.0442(5) 0.5238(3) 0.4981(4) 0.0458(14) Uani 1 1 d . U . . .
H59A H 0.0273 0.4819 0.5141 0.069 Uiso 1 1 calc GR . . . .
H59B H 0.0421 0.5230 0.4424 0.069 Uiso 1 1 calc GR . . . .
H59C H -0.0119 0.5536 0.5049 0.069 Uiso 1 1 calc GR . . . .
C88 C 0.1349(8) 0.2584(4) 0.7030(4) 0.074(2) Uani 1 1 d . U . . .
H88 H 0.2125 0.2533 0.7312 0.089 Uiso 1 1 calc R . . . .
C81 C 0.9522(6) 0.7899(4) 0.3106(4) 0.0610(17) Uani 1 1 d . U . . .
H81 H 1.0023 0.7869 0.2797 0.073 Uiso 1 1 calc R . . . .
C50 C 0.2553(4) 0.5205(2) 0.3794(3) 0.0226(9) Uani 1 1 d . U . . .
H50 H 0.1800 0.5255 0.3461 0.027 Uiso 1 1 calc R . . . .
C46 C 0.3724(6) 1.0563(3) 0.1059(6) 0.081(2) Uani 1 1 d . U . . .
H46A H 0.3716 1.1016 0.1145 0.121 Uiso 1 1 calc GR . . . .
H46B H 0.2953 1.0415 0.0803 0.121 Uiso 1 1 calc GR . . . .
H46C H 0.4191 1.0469 0.0717 0.121 Uiso 1 1 calc GR . . . .
C44 C 0.7000(6) 1.1160(4) 0.4899(4) 0.0598(18) Uani 1 1 d . U . . .
H44A H 0.6298 1.0927 0.4826 0.090 Uiso 1 1 calc GR . . . .
H44B H 0.7129 1.1440 0.5357 0.090 Uiso 1 1 calc GR . . . .
H44C H 0.7630 1.0865 0.4992 0.090 Uiso 1 1 calc GR . . . .
C47 C 0.4244(7) 0.9495(3) 0.1767(4) 0.074(2) Uani 1 1 d . U . . .
H47A H 0.4652 0.9391 0.1390 0.111 Uiso 1 1 calc GR . . . .
H47B H 0.3471 0.9335 0.1568 0.111 Uiso 1 1 calc GR . . . .
H47C H 0.4625 0.9302 0.2282 0.111 Uiso 1 1 calc GR . . . .
C8 C 0.4977(4) 0.6735(3) 0.8851(3) 0.0363(12) Uani 1 1 d . U . . .
H8 H 0.5093 0.6463 0.9292 0.044 Uiso 1 1 calc R . . . .
B2 B 0.4819(4) 0.4923(2) 0.6839(3) 0.0230(10) Uani 1 1 d . U . . .
C87 C 0.0494(7) 0.2169(5) 0.7172(5) 0.081(2) Uani 1 1 d . U . . .
H87 H 0.0733 0.1825 0.7522 0.097 Uiso 1 1 calc R . . . .
C6 C 0.5259(4) 0.7752(3) 0.8303(3) 0.0306(10) Uani 1 1 d . U . . .
H6 H 0.5549 0.8166 0.8383 0.037 Uiso 1 1 calc R . . . .
C84 C -0.0171(6) 0.3168(4) 0.6107(4) 0.0660(19) Uani 1 1 d . U . . .
H84 H -0.0414 0.3504 0.5745 0.079 Uiso 1 1 calc R . . . .
C82 C 0.1788(8) 0.3506(4) 0.6287(6) 0.089(3) Uani 1 1 d . U . . .
H82A H 0.2469 0.3517 0.6747 0.133 Uiso 1 1 calc GR . . . .
H82B H 0.1460 0.3927 0.6189 0.133 Uiso 1 1 calc GR . . . .
H82C H 0.1984 0.3363 0.5820 0.133 Uiso 1 1 calc GR . . . .
B1 B 0.5347(5) 0.9194(3) 0.4621(4) 0.0308(12) Uani 1 1 d . U . . .
C62 C 0.4562(6) 0.7199(3) 0.4064(4) 0.0550(17) Uani 1 1 d . U . . .
H62A H 0.4336 0.7626 0.4152 0.083 Uiso 1 1 calc GR . . . .
H62B H 0.4951 0.7205 0.3659 0.083 Uiso 1 1 calc GR . . . .
H62C H 0.5070 0.7032 0.4561 0.083 Uiso 1 1 calc GR . . . .
C85 C -0.0990(7) 0.2788(4) 0.6274(5) 0.075(2) Uani 1 1 d . U . . .
H85 H -0.1767 0.2875 0.6034 0.090 Uiso 1 1 calc R . . . .
C76 C 0.9272(6) 0.7350(4) 0.3469(4) 0.0600(17) Uani 1 1 d . U . . .
C7 C 0.5406(4) 0.7351(3) 0.8961(3) 0.0385(12) Uani 1 1 d . U . . .
H7 H 0.5796 0.7497 0.9479 0.046 Uiso 1 1 calc R . . . .
C75 C 0.9646(8) 0.6690(5) 0.3272(6) 0.100(3) Uani 1 1 d . U . . .
H75A H 1.0304 0.6732 0.3082 0.149 Uiso 1 1 calc GR . . . .
H75B H 0.9027 0.6493 0.2859 0.149 Uiso 1 1 calc GR . . . .
H75C H 0.9843 0.6429 0.3750 0.149 Uiso 1 1 calc GR . . . .
C32 C 0.4294(5) 1.1073(3) 0.5786(4) 0.0531(16) Uani 1 1 d . U . . .
H32A H 0.4914 1.1346 0.6077 0.080 Uiso 1 1 calc GR . . . .
H32B H 0.4539 1.0814 0.5412 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.4076 1.0801 0.6161 0.080 Uiso 1 1 calc GR . . . .
C79 C 0.8361(8) 0.8548(4) 0.3690(5) 0.078(2) Uani 1 1 d . U . . .
H79 H 0.8044 0.8941 0.3757 0.093 Uiso 1 1 calc R . . . .
C80 C 0.9059(8) 0.8483(4) 0.3186(5) 0.077(2) Uani 1 1 d . U . . .
H80 H 0.9208 0.8836 0.2907 0.092 Uiso 1 1 calc R . . . .
C86 C -0.0642(7) 0.2260(5) 0.6817(5) 0.081(2) Uani 1 1 d . U . . .
H86 H -0.1183 0.1988 0.6923 0.097 Uiso 1 1 calc R . . . .
C78 C 0.8161(7) 0.8013(4) 0.4081(5) 0.077(2) Uani 1 1 d . U . . .
H78 H 0.7724 0.8047 0.4435 0.092 Uiso 1 1 calc R . . . .
C77 C 0.8599(7) 0.7415(4) 0.3962(5) 0.075(2) Uani 1 1 d . U . . .
H77 H 0.8427 0.7057 0.4223 0.090 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 O3 2.014(3) . ?
Te2 N2 2.487(4) . ?
Te2 C11 2.099(4) . ?
Te1 O3 2.045(3) . ?
Te1 N1 2.409(4) . ?
Te1 C1 2.105(4) . ?
F6 B2 1.392(6) . ?
F5 B2 1.396(6) . ?
F1 B1 1.397(7) . ?
F2 B1 1.397(6) . ?
F4 B2 1.382(6) . ?
O1 N1 1.396(5) . ?
O1 B1 1.485(7) . ?
F3 B1 1.379(6) . ?
N5 C48 1.334(5) . ?
N5 C51 1.459(5) . ?
N5 C50 1.387(5) . ?
N4 C21 1.327(6) . ?
N4 C23 1.390(6) . ?
N4 C36 1.470(6) . ?
N6 C63 1.454(5) . ?
N6 C48 1.338(6) . ?
N6 C49 1.382(5) . ?
O2 N2 1.386(4) . ?
O2 B2 1.488(6) . ?
N3 C21 1.332(5) . ?
N3 C24 1.458(5) . ?
N3 C22 1.386(5) . ?
N2 C13 1.298(5) . ?
C21 H21 0.9300 . ?
C63 C68 1.400(6) . ?
C63 C64 1.390(6) . ?
C11 C12 1.355(6) . ?
C11 C15 1.480(6) . ?
C48 H48 0.9300 . ?
C24 C29 1.392(7) . ?
C24 C25 1.396(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.448(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.338(7) . ?
C2 C3 1.447(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.340(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(8) . ?
C26 C25 1.405(7) . ?
N1 C3 1.284(6) . ?
C29 C33 1.524(7) . ?
C29 C28 1.399(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C57 1.534(7) . ?
C57 H57 0.9800 . ?
C57 C52 1.507(7) . ?
C57 C59 1.535(7) . ?
C68 C67 1.409(6) . ?
C68 C72 1.519(7) . ?
C56 C51 1.394(7) . ?
C56 C55 1.403(7) . ?
C56 C60 1.521(7) . ?
C36 C37 1.404(7) . ?
C36 C41 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(7) . ?
C20 C15 1.391(7) . ?
C51 C52 1.401(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.388(8) . ?
C54 C55 1.383(8) . ?
C52 C53 1.399(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(8) . ?
C42 H42 0.9800 . ?
C42 C37 1.513(8) . ?
C42 C43 1.529(7) . ?
C42 C44 1.535(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.495(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.372(7) . ?
C66 C65 1.387(7) . ?
C67 H67 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.514(7) . ?
C69 H69 0.9800 . ?
C69 C64 1.520(6) . ?
C69 C70 1.534(7) . ?
C69 C71 1.531(7) . ?
C72 H72 0.9800 . ?
C72 C74 1.522(7) . ?
C72 C73 1.507(7) . ?
C53 H53 0.9300 . ?
C25 C30 1.515(7) . ?
C37 C38 1.393(7) . ?
C64 C65 1.389(6) . ?
C15 C16 1.400(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.371(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(8) . ?
C17 C16 1.382(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C1 C5 1.490(6) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C55 H55 0.9300 . ?
C3 C4 1.511(6) . ?
C60 H60 0.9800 . ?
C60 C61 1.539(8) . ?
C60 C62 1.505(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.380(9) . ?
C65 H65 0.9300 . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C9 C8 1.388(8) . ?
C30 H30 0.9800 . ?
C30 C32 1.525(7) . ?
C33 H33 0.9800 . ?
C33 C35 1.541(8) . ?
C33 C34 1.512(7) . ?
C10 H10 0.9300 . ?
C10 C5 1.388(7) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C83 C88 1.417(10) . ?
C83 C84 1.349(10) . ?
C83 C82 1.433(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.343(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 C45 1.516(8) . ?
C45 H45 0.9800 . ?
C45 C46 1.518(12) . ?
C45 C47 1.541(10) . ?
C5 C6 1.396(7) . ?
C28 H28 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C88 H88 0.9300 . ?
C88 C87 1.435(13) . ?
C81 H81 0.9300 . ?
C81 C76 1.387(10) . ?
C81 C80 1.371(11) . ?
C50 H50 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.382(8) . ?
C87 H87 0.9300 . ?
C87 C86 1.347(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.373(11) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C85 H85 0.9300 . ?
C85 C86 1.430(11) . ?
C76 C75 1.525(11) . ?
C76 C77 1.361(10) . ?
C7 H7 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C79 H79 0.9300 . ?
C79 C80 1.401(12) . ?
C79 C78 1.369(11) . ?
C80 H80 0.9300 . ?
C86 H86 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.400(11) . ?
C77 H77 0.9300 . ?

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 Te2 N2 166.03(11) . . ?
O3 Te2 C11 93.86(14) . . ?
C11 Te2 N2 72.35(14) . . ?
O3 Te1 N1 165.28(12) . . ?
O3 Te1 C1 92.65(15) . . ?
C1 Te1 N1 72.70(15) . . ?
Te2 O3 Te1 117.27(13) . . ?
N1 O1 B1 113.5(3) . . ?
C48 N5 C51 125.9(4) . . ?
C48 N5 C50 108.8(3) . . ?
C50 N5 C51 124.8(3) . . ?
C21 N4 C23 108.9(4) . . ?
C21 N4 C36 125.3(4) . . ?
C23 N4 C36 125.4(4) . . ?
C48 N6 C63 127.5(4) . . ?
C48 N6 C49 108.6(3) . . ?
C49 N6 C63 123.7(4) . . ?
N2 O2 B2 114.2(3) . . ?
C21 N3 C24 126.7(4) . . ?
C21 N3 C22 108.8(4) . . ?
C22 N3 C24 124.0(3) . . ?
O2 N2 Te2 133.9(2) . . ?
C13 N2 Te2 111.8(3) . . ?
C13 N2 O2 114.3(3) . . ?
N4 C21 N3 108.2(4) . . ?
N4 C21 H21 125.9 . . ?
N3 C21 H21 125.9 . . ?
C68 C63 N6 117.7(4) . . ?
C64 C63 N6 117.8(4) . . ?
C64 C63 C68 124.3(4) . . ?
C12 C11 Te2 118.3(3) . . ?
C12 C11 C15 120.3(4) . . ?
C15 C11 Te2 121.4(3) . . ?
N5 C48 N6 108.1(4) . . ?
N5 C48 H48 125.9 . . ?
N6 C48 H48 125.9 . . ?
C29 C24 N3 117.6(4) . . ?
C29 C24 C25 124.0(4) . . ?
C25 C24 N3 118.4(4) . . ?
C11 C12 H12 118.5 . . ?
C11 C12 C13 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(4) . . ?
C3 C2 H2 118.9 . . ?
N4 C23 H23 126.6 . . ?
C22 C23 N4 106.9(4) . . ?
C22 C23 H23 126.6 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
O1 N1 Te1 131.8(3) . . ?
C3 N1 Te1 113.3(3) . . ?
C3 N1 O1 114.0(4) . . ?
C24 C29 C33 123.2(4) . . ?
C24 C29 C28 116.4(4) . . ?
C28 C29 C33 120.4(4) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 110.3(4) . . ?
C52 C57 C58 112.7(4) . . ?
C52 C57 H57 107.9 . . ?
C52 C57 C59 109.9(4) . . ?
C59 C57 H57 107.9 . . ?
C63 C68 C67 115.9(4) . . ?
C63 C68 C72 123.4(4) . . ?
C67 C68 C72 120.7(4) . . ?
C51 C56 C55 117.1(4) . . ?
C51 C56 C60 123.4(4) . . ?
C55 C56 C60 119.5(5) . . ?
C37 C36 N4 118.0(4) . . ?
C41 C36 N4 117.3(4) . . ?
C41 C36 C37 124.7(4) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C15 120.7(5) . . ?
C15 C20 H20 119.6 . . ?
C56 C51 N5 117.5(4) . . ?
C56 C51 C52 124.3(4) . . ?
C52 C51 N5 118.2(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C55 C54 C53 121.1(5) . . ?
C51 C52 C57 123.0(4) . . ?
C53 C52 C57 120.6(4) . . ?
C53 C52 C51 116.3(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.7(5) . . ?
C18 C19 H19 120.2 . . ?
C37 C42 H42 108.0 . . ?
C37 C42 C43 112.6(5) . . ?
C37 C42 C44 110.9(5) . . ?
C43 C42 H42 108.0 . . ?
C43 C42 C44 109.2(4) . . ?
C44 C42 H42 108.0 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
N2 C13 C12 114.5(4) . . ?
N2 C13 C14 123.3(4) . . ?
C12 C13 C14 122.2(4) . . ?
C67 C66 H66 120.1 . . ?
C67 C66 C65 119.7(4) . . ?
C65 C66 H66 120.1 . . ?
C68 C67 H67 119.2 . . ?
C66 C67 C68 121.6(5) . . ?
C66 C67 H67 119.2 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C64 C69 H69 107.8 . . ?
C64 C69 C70 111.4(4) . . ?
C64 C69 C71 111.0(4) . . ?
C70 C69 H69 107.8 . . ?
C71 C69 H69 107.8 . . ?
C71 C69 C70 110.9(4) . . ?
C68 C72 H72 107.0 . . ?
C68 C72 C74 113.2(4) . . ?
C74 C72 H72 107.0 . . ?
C73 C72 C68 110.5(4) . . ?
C73 C72 H72 107.0 . . ?
C73 C72 C74 111.8(5) . . ?
C54 C53 C52 120.9(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C24 C25 C26 116.8(4) . . ?
C24 C25 C30 121.8(4) . . ?
C26 C25 C30 121.3(4) . . ?
C36 C37 C42 122.1(4) . . ?
C38 C37 C36 116.1(5) . . ?
C38 C37 C42 121.9(5) . . ?
C63 C64 C69 122.9(4) . . ?
C65 C64 C63 116.4(4) . . ?
C65 C64 C69 120.7(4) . . ?
C20 C15 C11 121.3(4) . . ?
C20 C15 C16 118.5(4) . . ?
C16 C15 C11 120.2(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C2 C1 Te1 117.5(4) . . ?
C2 C1 C5 123.4(4) . . ?
C5 C1 Te1 119.0(3) . . ?
N3 C22 H22 126.4 . . ?
C23 C22 N3 107.2(4) . . ?
C23 C22 H22 126.4 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(5) . . ?
C54 C55 H55 119.9 . . ?
C2 C3 C4 122.8(4) . . ?
N1 C3 C2 114.2(4) . . ?
N1 C3 C4 122.9(4) . . ?
C56 C60 H60 107.7 . . ?
C56 C60 C61 109.5(5) . . ?
C61 C60 H60 107.7 . . ?
C62 C60 C56 112.6(4) . . ?
C62 C60 H60 107.7 . . ?
C62 C60 C61 111.5(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(5) . . ?
C40 C39 H39 119.6 . . ?
C66 C65 C64 122.0(5) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C8 C9 H9 120.0 . . ?
C31 C30 C25 113.8(4) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 108.6(4) . . ?
C25 C30 H30 108.2 . . ?
C25 C30 C32 109.7(4) . . ?
C32 C30 H30 108.2 . . ?
C29 C33 H33 107.8 . . ?
C29 C33 C35 110.4(4) . . ?
C35 C33 H33 107.8 . . ?
C34 C33 C29 111.9(4) . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C35 111.1(4) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C5 121.0(5) . . ?
C5 C10 H10 119.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C88 C83 C82 119.9(8) . . ?
C84 C83 C88 118.9(9) . . ?
C84 C83 C82 120.9(9) . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.3(6) . . ?
C41 C40 H40 119.4 . . ?
N6 C49 H49 126.2 . . ?
C50 C49 N6 107.6(4) . . ?
C50 C49 H49 126.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C41 C40 116.1(5) . . ?
C36 C41 C45 124.1(5) . . ?
C40 C41 C45 119.8(5) . . ?
C41 C45 H45 107.5 . . ?
C41 C45 C46 111.3(6) . . ?
C41 C45 C47 110.8(6) . . ?
C46 C45 H45 107.5 . . ?
C46 C45 C47 111.9(5) . . ?
C47 C45 H45 107.5 . . ?
C10 C5 C1 120.1(4) . . ?
C10 C5 C6 118.3(4) . . ?
C6 C5 C1 121.6(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C83 C88 H88 121.1 . . ?
C83 C88 C87 117.7(8) . . ?
C87 C88 H88 121.1 . . ?
C76 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C80 C81 C76 122.5(7) . . ?
N5 C50 H50 126.6 . . ?
C49 C50 N5 106.9(4) . . ?
C49 C50 H50 126.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
F6 B2 F5 110.1(4) . . ?
F6 B2 O2 104.9(4) . . ?
F5 B2 O2 110.5(4) . . ?
F4 B2 F6 110.3(4) . . ?
F4 B2 F5 109.5(4) . . ?
F4 B2 O2 111.5(4) . . ?
C88 C87 H87 118.8 . . ?
C86 C87 C88 122.5(9) . . ?
C86 C87 H87 118.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C83 C84 H84 118.4 . . ?
C83 C84 C85 123.1(8) . . ?
C85 C84 H84 118.4 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F1 B1 F2 108.7(4) . . ?
F1 B1 O1 109.2(4) . . ?
F2 B1 O1 104.2(4) . . ?
F3 B1 F1 110.6(4) . . ?
F3 B1 F2 111.6(4) . . ?
F3 B1 O1 112.3(4) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(7) . . ?
C86 C85 H85 120.1 . . ?
C81 C76 C75 121.7(7) . . ?
C77 C76 C81 117.5(7) . . ?
C77 C76 C75 120.7(8) . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C80 C79 H79 121.2 . . ?
C78 C79 H79 121.2 . . ?
C78 C79 C80 117.6(8) . . ?
C81 C80 C79 119.8(8) . . ?
C81 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C87 C86 C85 117.8(9) . . ?
C87 C86 H86 121.1 . . ?
C85 C86 H86 121.1 . . ?
C79 C78 H78 119.2 . . ?
C79 C78 C77 121.6(8) . . ?
C77 C78 H78 119.2 . . ?
C76 C77 C78 120.8(8) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ph538_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1532985'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H19 B F3 N3 O Te, C H Cl3'
_chemical_formula_sum            'C18 H20 B Cl3 F3 N3 O Te'
_chemical_formula_weight         596.13
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2886(2)
_cell_length_b                   15.0565(3)
_cell_length_c                   14.7817(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1560(10)
_cell_angle_gamma                90
_cell_volume                     2289.37(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.736
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.9184.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14102
_reflns_number_total             14583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 6567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         14583
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+1.7543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C36(H36)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C30(H30), C32(H32), C28(H28), C2(H2), C8(H8), C9(H9), C10(H10),
 C25(H25), C20(H20), C27(H27), C33(H33), C14(H14), C24(H24), C26(H26), C11(H11),
  C7(H7), C29(H29), C6(H6), C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C4(H4A,H4B,H4C), C34(H34A,H34B,
 H34C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.05890(2) 0.51406(2) 0.67290(2) 0.01325(4) Uani 1 1 d . . . . .
Te2 Te 0.56719(2) 0.50404(2) 0.75794(2) 0.01497(5) Uani 1 1 d . . . . .
Cl3 Cl 0.23028(11) 0.64045(6) 0.31855(6) 0.02954(19) Uani 1 1 d . . . . .
Cl2 Cl 0.13251(11) 0.69817(8) 0.14347(7) 0.0353(2) Uani 1 1 d . . . . .
Cl1 Cl 0.15290(12) 0.82338(7) 0.29269(8) 0.0343(2) Uani 1 1 d . . . . .
Cl6 Cl 0.44387(12) 0.17669(9) 0.73507(8) 0.0435(3) Uani 1 1 d . . . . .
Cl5 Cl 0.28583(14) 0.32802(8) 0.69350(9) 0.0447(3) Uani 1 1 d . . . . .
Cl4 Cl 0.21379(19) 0.20882(15) 0.83696(13) 0.0808(6) Uani 1 1 d . . . . .
F2 F -0.0269(2) 0.37823(15) 0.47210(19) 0.0290(5) Uani 1 1 d . . . . .
F1 F 0.1262(3) 0.41221(17) 0.36762(15) 0.0339(6) Uani 1 1 d . . . . .
F3 F 0.1761(2) 0.41687(15) 0.51880(14) 0.0221(4) Uani 1 1 d . . . . .
F5 F 0.4552(2) 0.36599(16) 0.9568(2) 0.0338(6) Uani 1 1 d . . . . .
O1 O 0.0409(3) 0.52634(16) 0.44904(15) 0.0196(5) Uani 1 1 d . . . . .
F6 F 0.6302(3) 0.36850(16) 1.05494(16) 0.0324(5) Uani 1 1 d . . . . .
F4 F 0.6582(3) 0.37324(19) 0.90194(17) 0.0376(6) Uani 1 1 d . . . . .
O2 O 0.5764(3) 0.49713(19) 0.98208(16) 0.0270(6) Uani 1 1 d . . . . .
N4 N 0.0901(3) 0.4689(2) 1.10467(19) 0.0193(6) Uani 1 1 d . . . . .
N2 N 0.5391(3) 0.5421(2) 0.90456(19) 0.0190(6) Uani 1 1 d . . . . .
N3 N 0.0652(2) 0.4953(2) 0.82477(17) 0.0147(6) Uani 1 1 d . . . . .
N1 N 0.0177(3) 0.56574(19) 0.53117(17) 0.0146(5) Uani 1 1 d . . . . .
N6 N 0.5944(3) 0.4514(2) 0.3292(2) 0.0217(6) Uani 1 1 d . . . . .
C17 C 0.2161(4) 0.4596(3) 1.1501(2) 0.0219(7) Uani 1 1 d . . . . .
H17A H 0.2038 0.4479 1.2132 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.2648 0.5134 1.1434 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.2627 0.4111 1.1237 0.033 Uiso 1 1 calc GR . . . .
C16 C -0.0264(4) 0.4690(3) 1.1599(2) 0.0251(7) Uani 1 1 d . . . . .
H16A H -0.0013 0.4702 1.2228 0.038 Uiso 1 1 calc GR . . . .
H16B H -0.0764 0.4165 1.1474 0.038 Uiso 1 1 calc GR . . . .
H16C H -0.0778 0.5206 1.1457 0.038 Uiso 1 1 calc GR . . . .
N5 N 0.5704(3) 0.5002(2) 0.60575(17) 0.0168(5) Uani 1 1 d . . . . .
C12 C -0.0406(3) 0.4815(2) 0.9665(2) 0.0165(6) Uani 1 1 d . . . . .
H12 H -0.1178 0.4788 0.9981 0.020 Uiso 1 1 calc R . . . .
C4 C -0.0851(4) 0.6859(2) 0.4417(2) 0.0214(7) Uani 1 1 d . . . . .
H4A H -0.1677 0.6615 0.4232 0.032 Uiso 1 1 calc GR . . . .
H4B H -0.0228 0.6751 0.3954 0.032 Uiso 1 1 calc GR . . . .
H4C H -0.0937 0.7487 0.4510 0.032 Uiso 1 1 calc GR . . . .
C31 C 0.5858(3) 0.4705(2) 0.4176(2) 0.0160(6) Uani 1 1 d . . . . .
C21 C 0.4865(4) 0.6195(2) 0.9165(2) 0.0190(6) Uani 1 1 d . . . . .
C30 C 0.4643(3) 0.4770(2) 0.4615(2) 0.0168(6) Uani 1 1 d . . . . .
H30 H 0.3871 0.4720 0.4281 0.020 Uiso 1 1 calc R . . . .
C32 C 0.6981(3) 0.4835(2) 0.4732(2) 0.0182(6) Uani 1 1 d . . . . .
H32 H 0.7800 0.4830 0.4479 0.022 Uiso 1 1 calc R . . . .
C28 C 0.5674(3) 0.7010(2) 0.6087(2) 0.0204(6) Uani 1 1 d . . . . .
H28 H 0.6520 0.6872 0.6272 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0398(3) 0.6425(2) 0.5284(2) 0.0160(6) Uani 1 1 d . . . . .
C2 C -0.0589(3) 0.6829(2) 0.6161(2) 0.0163(6) Uani 1 1 d . . . . .
H2 H -0.0971 0.7387 0.6195 0.020 Uiso 1 1 calc R . . . .
C8 C -0.0603(4) 0.7570(3) 0.9557(2) 0.0244(7) Uani 1 1 d . . . . .
H8 H -0.0687 0.7822 1.0128 0.029 Uiso 1 1 calc R . . . .
C9 C 0.0624(4) 0.7415(3) 0.9211(3) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.1364 0.7568 0.9547 0.030 Uiso 1 1 calc R . . . .
C10 C 0.0745(4) 0.7030(2) 0.8360(2) 0.0209(7) Uani 1 1 d . . . . .
H10 H 0.1567 0.6921 0.8135 0.025 Uiso 1 1 calc R . . . .
C34 C 0.4777(4) 0.4350(3) 0.2739(2) 0.0249(7) Uani 1 1 d . . . . .
H34A H 0.4226 0.4864 0.2750 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.4319 0.3849 0.2976 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.5019 0.4230 0.2127 0.037 Uiso 1 1 calc GR . . . .
C25 C 0.3156(4) 0.7435(3) 0.5523(3) 0.0224(7) Uani 1 1 d . . . . .
H25 H 0.2313 0.7579 0.5337 0.027 Uiso 1 1 calc R . . . .
C13 C 0.0813(3) 0.4772(2) 1.0140(2) 0.0154(6) Uani 1 1 d . . . . .
C20 C 0.4576(3) 0.6678(2) 0.8332(2) 0.0187(6) Uani 1 1 d . . . . .
H20 H 0.4191 0.7235 0.8358 0.022 Uiso 1 1 calc R . . . .
C27 C 0.5454(4) 0.7437(3) 0.5263(3) 0.0234(7) Uani 1 1 d . . . . .
H27 H 0.6153 0.7585 0.4903 0.028 Uiso 1 1 calc R . . . .
C33 C 0.6857(3) 0.4968(2) 0.5643(2) 0.0170(6) Uani 1 1 d . . . . .
H33 H 0.7610 0.5039 0.5994 0.020 Uiso 1 1 calc R . . . .
C14 C 0.1943(3) 0.4814(2) 0.9608(2) 0.0159(6) Uani 1 1 d . . . . .
H14 H 0.2763 0.4778 0.9882 0.019 Uiso 1 1 calc R . . . .
C24 C 0.3382(3) 0.7011(2) 0.6348(2) 0.0187(6) Uani 1 1 d . . . . .
H24 H 0.2681 0.6876 0.6711 0.022 Uiso 1 1 calc R . . . .
C5 C -0.0355(3) 0.6806(2) 0.7841(2) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.4597(5) 0.6565(3) 1.0079(3) 0.0302(9) Uani 1 1 d . . . . .
H22A H 0.5348 0.6881 1.0301 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.4401 0.6089 1.0486 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.3869 0.6963 1.0037 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.4206(4) 0.7642(2) 0.4976(3) 0.0223(7) Uani 1 1 d . . . . .
H26 H 0.4063 0.7917 0.4420 0.027 Uiso 1 1 calc R . . . .
C11 C -0.0435(3) 0.4896(2) 0.8742(2) 0.0164(6) Uani 1 1 d . . . . .
H11 H -0.1238 0.4913 0.8443 0.020 Uiso 1 1 calc R . . . .
C7 C -0.1701(4) 0.7345(3) 0.9048(2) 0.0235(7) Uani 1 1 d . . . . .
H7 H -0.2521 0.7446 0.9281 0.028 Uiso 1 1 calc R . . . .
C1 C -0.0224(3) 0.6407(2) 0.6929(2) 0.0150(6) Uani 1 1 d . . . . .
C35 C 0.7202(4) 0.4437(3) 0.2868(3) 0.0295(8) Uani 1 1 d . . . . .
H35A H 0.7730 0.4018 0.3198 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.7624 0.5006 0.2871 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.7082 0.4237 0.2255 0.044 Uiso 1 1 calc GR . . . .
C29 C 0.4615(3) 0.4909(2) 0.5531(2) 0.0163(6) Uani 1 1 d . . . . .
H29 H 0.3811 0.4940 0.5806 0.020 Uiso 1 1 calc R . . . .
C19 C 0.4865(3) 0.6321(2) 0.7518(2) 0.0171(6) Uani 1 1 d . . . . .
C23 C 0.4633(3) 0.6786(2) 0.6643(2) 0.0167(6) Uani 1 1 d . . . . .
C6 C -0.1590(3) 0.6972(2) 0.8194(2) 0.0203(6) Uani 1 1 d . . . . .
H6 H -0.2333 0.6832 0.7855 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1821(3) 0.4908(2) 0.8688(2) 0.0170(6) Uani 1 1 d . . . . .
H15 H 0.2572 0.4942 0.8351 0.020 Uiso 1 1 calc R . . . .
B1 B 0.0793(4) 0.4310(3) 0.4526(3) 0.0172(7) Uani 1 1 d . . . . .
C18 C 0.2224(4) 0.7296(2) 0.2411(2) 0.0221(7) Uani 1 1 d . . . . .
H18 H 0.3110 0.7447 0.2234 0.027 Uiso 1 1 calc R . . . .
C36 C 0.3407(4) 0.2576(3) 0.7824(3) 0.0280(8) Uani 1 1 d . . . . .
H36 H 0.3913 0.2930 0.8262 0.034 Uiso 1 1 calc R . . . .
B2 B 0.5798(4) 0.3991(3) 0.9731(3) 0.0188(7) 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
Te1 N3 2.262(3) . ?
Te1 N1 2.267(3) . ?
Te1 C1 2.105(3) . ?
Te2 N2 2.266(3) . ?
Te2 N5 2.251(3) . ?
Te2 C19 2.100(3) . ?
Cl3 C18 1.765(4) . ?
Cl2 C18 1.763(4) . ?
Cl1 C18 1.763(4) . ?
Cl6 C36 1.769(4) . ?
Cl5 C36 1.772(5) . ?
Cl4 C36 1.714(4) . ?
F2 B1 1.386(4) . ?
F1 B1 1.384(4) . ?
F3 B1 1.398(4) . ?
F5 B2 1.391(5) . ?
O1 N1 1.376(3) . ?
O1 B1 1.490(4) . ?
F6 B2 1.386(4) . ?
F4 B2 1.394(4) . ?
O2 N2 1.379(4) . ?
O2 B2 1.482(5) . ?
N4 C17 1.454(5) . ?
N4 C16 1.464(4) . ?
N4 C13 1.348(4) . ?
N2 C21 1.299(5) . ?
N3 C11 1.351(4) . ?
N3 C15 1.358(4) . ?
N1 C3 1.299(4) . ?
N6 C31 1.343(4) . ?
N6 C34 1.460(5) . ?
N6 C35 1.454(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N5 C33 1.347(4) . ?
N5 C29 1.358(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.426(5) . ?
C12 C11 1.370(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.504(5) . ?
C31 C30 1.423(4) . ?
C31 C32 1.418(5) . ?
C21 C20 1.455(5) . ?
C21 C22 1.492(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.392(5) . ?
C28 C23 1.404(5) . ?
C3 C2 1.449(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.347(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(6) . ?
C8 C7 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9300 . ?
C10 C5 1.395(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C24 1.392(5) . ?
C25 C26 1.397(5) . ?
C13 C14 1.418(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.355(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(5) . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(5) . ?
C5 C1 1.485(4) . ?
C5 C6 1.405(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.389(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C29 H29 0.9300 . ?
C19 C23 1.487(5) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C18 H18 0.9800 . ?
C36 H36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Te1 N1 163.97(10) . . ?
C1 Te1 N3 88.71(12) . . ?
C1 Te1 N1 75.61(11) . . ?
N5 Te2 N2 165.23(11) . . ?
C19 Te2 N2 75.58(12) . . ?
C19 Te2 N5 89.67(12) . . ?
N1 O1 B1 115.8(2) . . ?
N2 O2 B2 114.9(3) . . ?
C17 N4 C16 118.3(3) . . ?
C13 N4 C17 120.7(3) . . ?
C13 N4 C16 121.0(3) . . ?
O2 N2 Te2 129.2(2) . . ?
C21 N2 Te2 114.7(2) . . ?
C21 N2 O2 116.0(3) . . ?
C11 N3 Te1 122.5(2) . . ?
C11 N3 C15 118.2(3) . . ?
C15 N3 Te1 119.3(2) . . ?
O1 N1 Te1 129.4(2) . . ?
C3 N1 Te1 114.3(2) . . ?
C3 N1 O1 116.2(3) . . ?
C31 N6 C34 120.8(3) . . ?
C31 N6 C35 120.9(3) . . ?
C35 N6 C34 118.3(3) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 N5 Te2 119.1(2) . . ?
C33 N5 C29 117.4(3) . . ?
C29 N5 Te2 123.1(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N6 C31 C30 122.3(3) . . ?
N6 C31 C32 121.7(3) . . ?
C32 C31 C30 116.0(3) . . ?
N2 C21 C20 114.3(3) . . ?
N2 C21 C22 122.9(3) . . ?
C20 C21 C22 122.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C23 120.7(3) . . ?
C23 C28 H28 119.7 . . ?
N1 C3 C4 123.1(3) . . ?
N1 C3 C2 114.5(3) . . ?
C2 C3 C4 122.4(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 H2 119.5 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(3) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C5 120.7(3) . . ?
C5 C10 H10 119.6 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
N4 C13 C12 122.3(3) . . ?
N4 C13 C14 121.1(3) . . ?
C14 C13 C12 116.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
N5 C33 C32 123.6(3) . . ?
N5 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C10 C5 C1 120.6(3) . . ?
C10 C5 C6 118.9(3) . . ?
C6 C5 C1 120.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
N3 C11 C12 123.0(3) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C1 Te1 114.4(2) . . ?
C2 C1 C5 123.1(3) . . ?
C5 C1 Te1 122.5(2) . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C29 C30 123.2(3) . . ?
N5 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C20 C19 Te2 114.8(2) . . ?
C20 C19 C23 123.5(3) . . ?
C23 C19 Te2 121.7(2) . . ?
C28 C23 C19 120.8(3) . . ?
C24 C23 C28 118.0(3) . . ?
C24 C23 C19 121.2(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
N3 C15 C14 122.9(3) . . ?
N3 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
F2 B1 F3 108.7(3) . . ?
F2 B1 O1 110.5(3) . . ?
F1 B1 F2 111.3(3) . . ?
F1 B1 F3 110.3(3) . . ?
F1 B1 O1 105.2(3) . . ?
F3 B1 O1 110.8(3) . . ?
Cl3 C18 H18 108.6 . . ?
Cl2 C18 Cl3 110.1(2) . . ?
Cl2 C18 H18 108.6 . . ?
Cl1 C18 Cl3 110.0(2) . . ?
Cl1 C18 Cl2 111.0(2) . . ?
Cl1 C18 H18 108.6 . . ?
Cl6 C36 Cl5 107.7(2) . . ?
Cl6 C36 H36 108.7 . . ?
Cl5 C36 H36 108.7 . . ?
Cl4 C36 Cl6 111.1(3) . . ?
Cl4 C36 Cl5 111.8(2) . . ?
Cl4 C36 H36 108.7 . . ?
F5 B2 F4 108.3(3) . . ?
F5 B2 O2 110.4(3) . . ?
F6 B2 F5 111.0(3) . . ?
F6 B2 F4 110.7(3) . . ?
F6 B2 O2 105.2(3) . . ?
F4 B2 O2 111.2(3) . . ?

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
Te1 N3 C11 C12 -177.5(3) . . . . ?
Te1 N3 C15 C14 178.6(3) . . . . ?
Te1 N1 C3 C4 -175.3(3) . . . . ?
Te1 N1 C3 C2 3.8(4) . . . . ?
Te2 N2 C21 C20 -1.0(4) . . . . ?
Te2 N2 C21 C22 179.9(3) . . . . ?
Te2 N5 C33 C32 171.8(3) . . . . ?
Te2 N5 C29 C30 -171.3(3) . . . . ?
Te2 C19 C23 C28 -63.3(4) . . . . ?
Te2 C19 C23 C24 116.7(3) . . . . ?
O1 N1 C3 C4 2.7(5) . . . . ?
O1 N1 C3 C2 -178.3(3) . . . . ?
O2 N2 C21 C20 175.5(3) . . . . ?
O2 N2 C21 C22 -3.6(5) . . . . ?
N4 C13 C14 C15 -179.4(3) . . . . ?
N2 O2 B2 F5 -65.3(4) . . . . ?
N2 O2 B2 F6 174.8(3) . . . . ?
N2 O2 B2 F4 54.9(4) . . . . ?
N2 C21 C20 C19 -0.6(5) . . . . ?
N1 O1 B1 F2 73.5(4) . . . . ?
N1 O1 B1 F1 -166.3(3) . . . . ?
N1 O1 B1 F3 -47.1(4) . . . . ?
N1 C3 C2 C1 -2.0(5) . . . . ?
N6 C31 C30 C29 175.7(3) . . . . ?
N6 C31 C32 C33 -175.5(3) . . . . ?
C17 N4 C13 C12 176.4(3) . . . . ?
C17 N4 C13 C14 -3.0(5) . . . . ?
C16 N4 C13 C12 -3.6(5) . . . . ?
C16 N4 C13 C14 176.9(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C4 C3 C2 C1 177.1(3) . . . . ?
C31 C30 C29 N5 1.0(5) . . . . ?
C31 C32 C33 N5 -1.4(5) . . . . ?
C21 C20 C19 Te2 2.0(4) . . . . ?
C21 C20 C19 C23 -178.2(3) . . . . ?
C30 C31 C32 C33 3.2(5) . . . . ?
C32 C31 C30 C29 -3.1(5) . . . . ?
C28 C27 C26 C25 1.2(6) . . . . ?
C3 C2 C1 Te1 -1.1(4) . . . . ?
C3 C2 C1 C5 177.7(3) . . . . ?
C8 C9 C10 C5 0.8(6) . . . . ?
C8 C7 C6 C5 0.9(6) . . . . ?
C9 C8 C7 C6 -0.3(6) . . . . ?
C9 C10 C5 C1 179.2(3) . . . . ?
C9 C10 C5 C6 -0.2(5) . . . . ?
C10 C5 C1 Te1 65.8(4) . . . . ?
C10 C5 C1 C2 -112.9(4) . . . . ?
C10 C5 C6 C7 -0.6(5) . . . . ?
C34 N6 C31 C30 -1.0(5) . . . . ?
C34 N6 C31 C32 177.7(3) . . . . ?
C25 C24 C23 C28 0.9(5) . . . . ?
C25 C24 C23 C19 -179.0(3) . . . . ?
C13 C12 C11 N3 -1.1(5) . . . . ?
C13 C14 C15 N3 -0.9(5) . . . . ?
C20 C19 C23 C28 117.0(4) . . . . ?
C20 C19 C23 C24 -63.1(5) . . . . ?
C27 C28 C23 C24 -0.6(5) . . . . ?
C27 C28 C23 C19 179.3(3) . . . . ?
C33 N5 C29 C30 1.0(5) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
C22 C21 C20 C19 178.5(4) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C11 N3 C15 C14 -0.4(5) . . . . ?
C11 C12 C13 N4 -179.7(3) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C1 C5 C6 C7 180.0(3) . . . . ?
C35 N6 C31 C30 -178.9(4) . . . . ?
C35 N6 C31 C32 -0.2(5) . . . . ?
C29 N5 C33 C32 -0.8(5) . . . . ?
C23 C28 C27 C26 -0.4(6) . . . . ?
C6 C5 C1 Te1 -114.8(3) . . . . ?
C6 C5 C1 C2 66.5(4) . . . . ?
C15 N3 C11 C12 1.4(5) . . . . ?
B1 O1 N1 Te1 10.6(4) . . . . ?
B1 O1 N1 C3 -167.0(3) . . . . ?
B2 O2 N2 Te2 -30.2(4) . . . . ?
B2 O2 N2 C21 153.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ph540_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1532987'
_audit_update_record             
;
2017-02-15 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C20 H18 B F3 N2 O2 Te2)'
_chemical_formula_sum            'C10 H9 B0.50 F1.50 N O Te'
_chemical_formula_weight         320.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.2898(8)
_cell_length_b                   13.3035(13)
_cell_length_c                   11.5610(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.610(2)
_cell_angle_gamma                90
_cell_volume                     1084.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.651
_cell_measurement_theta_min      2.888
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0618 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8715.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3858
_reflns_number_total             4406
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 1630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C2(H2), C10(H10), C18(H18), C7(H7), C8(H8), C9(H9),
 C20(H20), C16(H16), C19(H19), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.84080(7) 0.51363(4) 0.42851(4) 0.01520(14) Uani 1 1 d . U . . .
Te2 Te 0.58529(7) 0.38697(4) 0.59423(5) 0.01609(14) Uani 1 1 d . U . . .
F2 F 0.9668(7) 0.3561(4) 0.2820(5) 0.0334(14) Uani 1 1 d . U . . .
O2 O 0.9189(7) 0.5313(4) 0.6235(5) 0.0201(13) Uani 1 1 d . U . . .
O1 O 0.7422(8) 0.4544(5) 0.1466(5) 0.0235(15) Uani 1 1 d . U . . .
F1 F 0.9567(9) 0.3573(5) 0.0844(5) 0.061(2) Uani 1 1 d . U . . .
F3 F 1.0687(8) 0.4922(5) 0.2017(6) 0.0535(19) Uani 1 1 d . U . . .
N1 N 0.6919(8) 0.5077(6) 0.2357(5) 0.0165(14) Uani 1 1 d . U . . .
N2 N 0.7980(9) 0.4864(5) 0.6781(6) 0.0164(15) Uani 1 1 d . U . . .
C14 C 0.9696(13) 0.5661(7) 0.8630(8) 0.027(2) Uani 1 1 d . U . . .
H14A H 0.9629 0.5684 0.9448 0.040 Uiso 1 1 calc R . . . .
H14B H 1.0903 0.5395 0.8591 0.040 Uiso 1 1 calc R . . . .
H14C H 0.9549 0.6327 0.8300 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6779(13) 0.4490(6) 0.8401(8) 0.020(2) Uani 1 1 d . U . . .
H12 H 0.6793 0.4555 0.9204 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5446(11) 0.3905(8) 0.7667(7) 0.0190(17) Uani 1 1 d . U . . .
C3 C 0.5309(11) 0.5542(6) 0.2080(7) 0.0129(16) Uani 1 1 d . U . . .
C13 C 0.8157(11) 0.5005(7) 0.7934(7) 0.0181(18) Uani 1 1 d . U . . .
C6 C 0.3695(11) 0.6379(6) 0.5381(8) 0.0155(18) Uani 1 1 d . U . . .
H6 H 0.2846 0.5945 0.4886 0.019 Uiso 1 1 calc R . . . .
C2 C 0.4816(11) 0.6053(6) 0.3047(7) 0.0139(17) Uani 1 1 d . U . . .
H2 H 0.3677 0.6404 0.2908 0.017 Uiso 1 1 calc R . . . .
C10 C 0.6771(12) 0.7179(6) 0.5963(7) 0.0164(18) Uani 1 1 d . U . . .
H10 H 0.7990 0.7277 0.5872 0.020 Uiso 1 1 calc R . . . .
C18 C 0.0940(13) 0.2346(7) 0.8620(9) 0.032(2) Uani 1 1 d . U . . .
H18 H -0.0053 0.2018 0.8834 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3160(12) 0.6863(6) 0.6291(8) 0.0201(19) Uani 1 1 d . U . . .
H7 H 0.1955 0.6758 0.6403 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4415(12) 0.7510(6) 0.7047(8) 0.0208(19) Uani 1 1 d . U . . .
H8 H 0.4056 0.7831 0.7670 0.025 Uiso 1 1 calc R . . . .
C1 C 0.5977(12) 0.6035(6) 0.4158(8) 0.0157(18) Uani 1 1 d . U . . .
C4 C 0.4056(12) 0.5553(7) 0.0820(7) 0.026(2) Uani 1 1 d . U . . .
H4A H 0.2932 0.5936 0.0800 0.039 Uiso 1 1 calc R . . . .
H4B H 0.4729 0.5853 0.0294 0.039 Uiso 1 1 calc R . . . .
H4C H 0.3710 0.4876 0.0567 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6194(12) 0.7672(7) 0.6869(7) 0.0201(19) Uani 1 1 d . U . . .
H9 H 0.7016 0.8118 0.7362 0.024 Uiso 1 1 calc R . . . .
C20 C 0.2238(13) 0.3110(6) 0.7133(8) 0.021(2) Uani 1 1 d . U . . .
H20 H 0.2117 0.3291 0.6341 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4048(14) 0.3074(7) 0.9181(8) 0.026(2) Uani 1 1 d . U . . .
H16 H 0.5157 0.3213 0.9762 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3887(12) 0.3364(6) 0.7994(8) 0.0205(18) Uani 1 1 d . U . . .
C19 C 0.0785(12) 0.2594(7) 0.7436(9) 0.024(2) Uani 1 1 d . U . . .
H19 H -0.0291 0.2413 0.6849 0.029 Uiso 1 1 calc R . . . .
C5 C 0.5505(11) 0.6524(6) 0.5178(7) 0.0157(17) Uani 1 1 d . U . . .
C17 C 0.2584(14) 0.2587(8) 0.9493(9) 0.034(2) Uani 1 1 d . U . . .
H17 H 0.2688 0.2417 1.0287 0.040 Uiso 1 1 calc R . . . .
B1 B 0.9418(16) 0.4151(9) 0.1788(10) 0.030(2) Uani 1 1 d . 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
Te1 O2 2.194(5) . ?
Te1 N1 2.221(6) . ?
Te1 C1 2.112(8) . ?
Te2 N2 2.082(6) . ?
Te2 C11 2.089(8) . ?
F2 B1 1.402(11) . ?
O2 N2 1.347(8) . ?
O1 N1 1.374(8) . ?
O1 B1 1.502(12) . ?
F1 B1 1.361(12) . ?
F3 B1 1.361(13) . ?
N1 C3 1.293(10) . ?
N2 C13 1.320(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.487(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(12) . ?
C12 C13 1.429(11) . ?
C11 C15 1.472(12) . ?
C3 C2 1.430(11) . ?
C3 C4 1.512(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(11) . ?
C6 C5 1.411(11) . ?
C2 H2 0.9300 . ?
C2 C1 1.348(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(11) . ?
C10 C5 1.418(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(12) . ?
C18 C17 1.396(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(12) . ?
C1 C5 1.462(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C20 C15 1.395(12) . ?
C20 C19 1.379(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.402(12) . ?
C16 C17 1.372(13) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?

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
O2 Te1 N1 165.8(2) . . ?
C1 Te1 O2 90.4(3) . . ?
C1 Te1 N1 76.2(3) . . ?
N2 Te2 C11 79.0(3) . . ?
N2 O2 Te1 113.8(4) . . ?
N1 O1 B1 114.8(6) . . ?
O1 N1 Te1 127.9(5) . . ?
C3 N1 Te1 114.5(5) . . ?
C3 N1 O1 117.3(6) . . ?
O2 N2 Te2 124.2(5) . . ?
C13 N2 Te2 115.6(5) . . ?
C13 N2 O2 120.1(6) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(8) . . ?
C13 C12 H12 120.1 . . ?
C12 C11 Te2 110.9(6) . . ?
C12 C11 C15 126.5(7) . . ?
C15 C11 Te2 122.6(6) . . ?
N1 C3 C2 115.2(7) . . ?
N1 C3 C4 122.2(7) . . ?
C2 C3 C4 122.6(7) . . ?
N2 C13 C14 119.9(7) . . ?
N2 C13 C12 114.5(7) . . ?
C12 C13 C14 125.7(7) . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.5(8) . . ?
C5 C6 H6 119.3 . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.0(8) . . ?
C1 C2 H2 119.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C5 120.1(8) . . ?
C5 C10 H10 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(8) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(8) . . ?
C9 C8 H8 120.1 . . ?
C2 C1 Te1 113.0(6) . . ?
C2 C1 C5 122.8(8) . . ?
C5 C1 Te1 124.0(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 120.9(8) . . ?
C8 C9 H9 119.5 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C15 121.2(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.6(9) . . ?
C20 C15 C11 121.2(8) . . ?
C20 C15 C16 118.4(8) . . ?
C16 C15 C11 120.4(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19 120.2 . . ?
C6 C5 C10 117.6(8) . . ?
C6 C5 C1 119.5(7) . . ?
C10 C5 C1 122.8(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 H17 119.9 . . ?
F2 B1 O1 108.4(8) . . ?
F1 B1 F2 110.3(8) . . ?
F1 B1 O1 105.5(8) . . ?
F1 B1 F3 113.2(9) . . ?
F3 B1 F2 108.7(9) . . ?
F3 B1 O1 110.7(8) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
