# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2010642'
loop_
_audit_author_name
_audit_author_address
'tang bing'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H53 B F2 N2'
_chemical_formula_sum            'C70 H53 B F2 N2'
_chemical_formula_weight         970.95
_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'

_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                   21.990(4)
_cell_length_b                   17.086(3)
_cell_length_c                   30.822(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.653(8)
_cell_angle_gamma                90
_cell_volume                     10906(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1611 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.8093.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            167188
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.053
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_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                6068
_reflns_number_total             12582
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.261
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1991
_refine_ls_R_factor_gt           0.1056
_refine_ls_restrained_S_all      1.039
_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)+(0.1012P)²+32.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.3004
_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:
 C24(H24), C008(H008), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C018(H018),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01U),
 C01U(H01V), C01V(H01W), C01W(H01X), C01X(H01Y), C01Y(H01Z), C01Z(H01),
 C022(H022), C023(H023)
2.b Idealised Me refined as rotating group:
 C01S(H01J,H01S,H01T), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
F001 F 0.59114(14) 0.26694(13) 0.63451(8) 0.0733(7) Uani 1 1 d . . . . .
F002 F 0.51622(11) 0.26501(16) 0.56404(10) 0.0801(8) Uani 1 1 d . . . . .
N003 N 0.57250(15) 0.14523(18) 0.59605(11) 0.0522(8) Uani 1 1 d . . . . .
N004 N 0.62479(15) 0.25604(17) 0.56698(11) 0.0498(7) Uani 1 1 d . . . . .
C005 C 0.61937(18) 0.4035(2) 0.56637(14) 0.0527(9) Uani 1 1 d . . . . .
C24 C 0.62363(18) 0.4224(2) 0.61079(14) 0.0520(9) Uani 1 1 d . . . . .
H24 H 0.6386 0.3853 0.6340 0.062 Uiso 1 1 calc R . . . .
C007 C 0.58276(19) 0.5524(2) 0.58745(14) 0.0527(9) Uani 1 1 d . . . . .
C008 C 0.60590(19) 0.4957(2) 0.62120(14) 0.0538(9) Uani 1 1 d . . . . .
H008 H 0.6096 0.5073 0.6515 0.065 Uiso 1 1 calc R . . . .
C009 C 0.67795(19) 0.0617(2) 0.53159(14) 0.0542(9) Uani 1 1 d . . . . .
C00A C 0.6387(2) 0.3274(2) 0.55315(14) 0.0556(10) Uani 1 1 d . . . . .
C00B C 0.54420(18) 0.1004(2) 0.62064(14) 0.0533(9) Uani 1 1 d . . . . .
C00C C 0.49771(19) 0.1255(2) 0.64253(14) 0.0535(9) Uani 1 1 d . . . . .
C00D C 0.3535(2) 0.2597(2) 0.72116(14) 0.0587(10) Uani 1 1 d . . . . .
C00E C 0.60938(19) 0.0938(2) 0.57907(14) 0.0557(10) Uani 1 1 d . . . . .
C00F C 0.2715(2) 0.1413(2) 0.74153(14) 0.0575(10) Uani 1 1 d . . . . .
C00G C 0.64587(18) 0.1202(2) 0.55306(14) 0.0523(9) Uani 1 1 d . . . . .
C00H C 0.40293(19) 0.1583(2) 0.68371(14) 0.0566(10) Uani 1 1 d . . . . .
C00I C 0.5587(2) 0.6294(2) 0.59704(14) 0.0554(10) Uani 1 1 d . . . . .
C00J C 0.65171(19) 0.1995(2) 0.54616(14) 0.0563(10) Uani 1 1 d . . . . .
C00K C 0.6422(2) 0.0272(2) 0.48988(15) 0.0612(10) Uani 1 1 d . . . . .
C00L C 0.5857(2) 0.6985(2) 0.58041(14) 0.0597(10) Uani 1 1 d . . . . .
C00M C 0.35422(19) 0.1765(2) 0.70600(14) 0.0559(10) Uani 1 1 d . . . . .
C00N C 0.3139(2) 0.1228(2) 0.71376(14) 0.0592(10) Uani 1 1 d . . . . .
C00O C 0.6717(2) -0.0299(3) 0.47155(16) 0.0689(12) Uani 1 1 d . . . . .
H00O H 0.6481 -0.0538 0.4439 0.083 Uiso 1 1 calc R . . . .
C00P C 0.48155(19) 0.5677(2) 0.63158(15) 0.0596(10) Uani 1 1 d . . . . .
C00Q C 0.3072(2) 0.0422(3) 0.69454(16) 0.0640(11) Uani 1 1 d . . . . .
C00R C 0.5140(2) 0.6361(2) 0.61790(15) 0.0577(10) Uani 1 1 d . . . . .
C00S C 0.5646(2) 0.0219(2) 0.62026(16) 0.0669(11) Uani 1 1 d . . . . .
H00S H 0.5530 -0.0200 0.6351 0.080 Uiso 1 1 calc R . . . .
C00T C 0.2955(2) 0.1722(3) 0.78531(15) 0.0641(11) Uani 1 1 d . . . . .
H00T H 0.3395 0.1827 0.7981 0.077 Uiso 1 1 calc R . . . .
C00U C 0.4613(2) 0.5019(3) 0.60369(16) 0.0637(11) Uani 1 1 d . . . . .
H00U H 0.4660 0.5003 0.5748 0.076 Uiso 1 1 calc R . . . .
C00V C 0.6040(2) 0.0180(2) 0.59457(16) 0.0657(11) Uani 1 1 d . . . . .
H00V H 0.6237 -0.0268 0.5884 0.079 Uiso 1 1 calc R . . . .
C00W C 0.5817(2) 0.5345(2) 0.54320(15) 0.0645(11) Uani 1 1 d . . . . .
H00W H 0.5688 0.5724 0.5203 0.077 Uiso 1 1 calc R . . . .
C00X C 0.4903(2) 0.0788(3) 0.67707(16) 0.0682(12) Uani 1 1 d . . . . .
H00X H 0.5174 0.0358 0.6871 0.082 Uiso 1 1 calc R . . . .
C00Y C 0.5996(2) 0.4610(2) 0.53275(15) 0.0626(11) Uani 1 1 d . . . . .
H00Y H 0.5984 0.4501 0.5029 0.075 Uiso 1 1 calc R . . . .
C00Z C 0.2055(2) 0.1253(3) 0.72331(16) 0.0675(11) Uani 1 1 d . . . . .
H00Z H 0.1881 0.1035 0.6941 0.081 Uiso 1 1 calc R . . . .
C010 C 0.2960(2) 0.0279(3) 0.64878(17) 0.0685(12) Uani 1 1 d . . . . .
H010 H 0.2947 0.0699 0.6293 0.082 Uiso 1 1 calc R . . . .
C011 C 0.4567(2) 0.1889(3) 0.62882(16) 0.0668(12) Uani 1 1 d . . . . .
H011 H 0.4599 0.2210 0.6053 0.080 Uiso 1 1 calc R . . . .
C012 C 0.6742(2) 0.3173(3) 0.52335(17) 0.0725(13) Uani 1 1 d . . . . .
H012 H 0.6892 0.3569 0.5089 0.087 Uiso 1 1 calc R . . . .
C013 C 0.4704(2) 0.5687(3) 0.67341(16) 0.0702(12) Uani 1 1 d . . . . .
H013 H 0.4821 0.6127 0.6921 0.084 Uiso 1 1 calc R . . . .
C014 C 0.6829(2) 0.2383(3) 0.51932(17) 0.0715(13) Uani 1 1 d . . . . .
H014 H 0.7052 0.2148 0.5020 0.086 Uiso 1 1 calc R . . . .
C015 C 0.4110(2) 0.2057(3) 0.64939(17) 0.0705(12) Uani 1 1 d . . . . .
H015 H 0.3851 0.2498 0.6400 0.085 Uiso 1 1 calc R . . . .
C016 C 0.7421(2) 0.0413(3) 0.55349(16) 0.0676(12) Uani 1 1 d . . . . .
C017 C 0.4941(2) 0.7138(2) 0.63060(16) 0.0664(12) Uani 1 1 d . . . . .
C018 C 0.4438(2) 0.0940(3) 0.69712(15) 0.0672(11) Uani 1 1 d . . . . .
H018 H 0.4398 0.0607 0.7199 0.081 Uiso 1 1 calc R . . . .
C019 C 0.7351(2) -0.0520(3) 0.49351(18) 0.0710(13) Uani 1 1 d . . . . .
C01A C 0.1660(2) 0.1418(3) 0.74862(19) 0.0757(13) Uani 1 1 d . . . . .
H01A H 0.1220 0.1315 0.7362 0.091 Uiso 1 1 calc R . . . .
C01B C 0.6516(2) 0.7098(3) 0.59522(17) 0.0732(12) Uani 1 1 d . . . . .
H01B H 0.6786 0.6749 0.6161 0.088 Uiso 1 1 calc R . . . .
C01C C 0.1907(3) 0.1731(3) 0.79163(19) 0.0764(13) Uani 1 1 d . . . . .
H01C H 0.1636 0.1845 0.8083 0.092 Uiso 1 1 calc R . . . .
C01D C 0.4065(3) 0.2925(3) 0.75368(17) 0.0797(14) Uani 1 1 d . . . . .
H01D H 0.4445 0.2640 0.7656 0.096 Uiso 1 1 calc R . . . .
C01E C 0.2559(3) 0.1877(3) 0.81031(17) 0.0780(13) Uani 1 1 d . . . . .
H01E H 0.2730 0.2082 0.8399 0.094 Uiso 1 1 calc R . . . .
C01F C 0.4424(2) 0.5064(3) 0.68788(19) 0.0797(14) Uani 1 1 d . . . . .
H01F H 0.4358 0.5084 0.7161 0.096 Uiso 1 1 calc R . . . .
C01G C 0.7690(2) -0.0155(3) 0.53357(18) 0.0784(14) Uani 1 1 d . . . . .
H01G H 0.8119 -0.0294 0.5482 0.094 Uiso 1 1 calc R . . . .
C01H C 0.4339(2) 0.4386(3) 0.6189(2) 0.0783(14) Uani 1 1 d . . . . .
H01H H 0.4219 0.3941 0.6006 0.094 Uiso 1 1 calc R . . . .
C01I C 0.2989(2) 0.3060(3) 0.70223(18) 0.0766(13) Uani 1 1 d . . . . .
H01I H 0.2634 0.2851 0.6793 0.092 Uiso 1 1 calc R . . . .
B01J B 0.5744(2) 0.2360(3) 0.59121(15) 0.0493(10) Uani 1 1 d . . . . .
C01K C 0.5370(3) 0.7619(3) 0.66145(18) 0.0828(14) Uani 1 1 d . . . . .
H01K H 0.5803 0.7479 0.6736 0.099 Uiso 1 1 calc R . . . .
C01L C 0.4244(3) 0.4414(3) 0.66061(19) 0.0830(14) Uani 1 1 d . . . . .
H01L H 0.4057 0.3991 0.6704 0.100 Uiso 1 1 calc R . . . .
C01M C 0.2865(2) -0.0462(3) 0.6308(2) 0.0833(15) Uani 1 1 d . . . . .
H01M H 0.2793 -0.0540 0.5996 0.100 Uiso 1 1 calc R . . . .
C01N C 0.5475(3) 0.7501(3) 0.54909(18) 0.0844(15) Uani 1 1 d . . . . .
H01N H 0.5030 0.7430 0.5385 0.101 Uiso 1 1 calc R . . . .
C01O C 0.6785(3) 0.7731(3) 0.5794(2) 0.0893(16) Uani 1 1 d . . . . .
H01O H 0.7229 0.7805 0.5897 0.107 Uiso 1 1 calc R . . . .
C01P C 0.4029(4) 0.3700(4) 0.7688(2) 0.099(2) Uani 1 1 d . . . . .
H01P H 0.4378 0.3917 0.7919 0.118 Uiso 1 1 calc R . . . .
C01Q C 0.2876(3) -0.1086(3) 0.6586(3) 0.0956(18) Uani 1 1 d . . . . .
H01Q H 0.2807 -0.1589 0.6464 0.115 Uiso 1 1 calc R . . . .
C01R C 0.3080(3) -0.0214(3) 0.7228(2) 0.0852(15) Uani 1 1 d . . . . .
H01R H 0.3146 -0.0137 0.7539 0.102 Uiso 1 1 calc R . . . .
C01S C 0.5723(3) 0.0483(4) 0.46514(19) 0.0963(17) Uani 1 1 d . . . . .
H01J H 0.5462 0.0280 0.4820 0.145 Uiso 1 1 calc GR . . . .
H01S H 0.5585 0.0260 0.4348 0.145 Uiso 1 1 calc GR . . . .
H01T H 0.5680 0.1041 0.4629 0.145 Uiso 1 1 calc GR . . . .
C01T C 0.6386(4) 0.8245(3) 0.5483(2) 0.100(2) Uani 1 1 d . . . . .
H01U H 0.6560 0.8671 0.5378 0.119 Uiso 1 1 calc R . . . .
C01U C 0.3479(4) 0.4126(4) 0.7494(3) 0.104(2) Uani 1 1 d . . . . .
H01V H 0.3460 0.4639 0.7589 0.125 Uiso 1 1 calc R . . . .
C01V C 0.4302(3) 0.7367(3) 0.6121(2) 0.0982(18) Uani 1 1 d . . . . .
H01W H 0.4007 0.7036 0.5915 0.118 Uiso 1 1 calc R . . . .
C01W C 0.2960(3) 0.3817(3) 0.7165(2) 0.1006(19) Uani 1 1 d . . . . .
H01X H 0.2589 0.4113 0.7036 0.121 Uiso 1 1 calc R . . . .
C01X C 0.5733(4) 0.8127(3) 0.5328(2) 0.103(2) Uani 1 1 d . . . . .
H01Y H 0.5463 0.8468 0.5113 0.124 Uiso 1 1 calc R . . . .
C01Y C 0.5157(4) 0.8329(3) 0.6751(2) 0.109(2) Uani 1 1 d . . . . .
H01Z H 0.5446 0.8650 0.6967 0.131 Uiso 1 1 calc R . . . .
C01Z C 0.2988(3) -0.0969(3) 0.7043(3) 0.1010(19) Uani 1 1 d . . . . .
H01 H 0.3004 -0.1395 0.7234 0.121 Uiso 1 1 calc R . . . .
C020 C 0.7647(3) -0.1169(3) 0.4739(2) 0.109(2) Uani 1 1 d . . . . .
H02A H 0.7312 -0.1504 0.4551 0.163 Uiso 1 1 calc GR . . . .
H02B H 0.7938 -0.1467 0.4987 0.163 Uiso 1 1 calc GR . . . .
H02C H 0.7881 -0.0947 0.4556 0.163 Uiso 1 1 calc GR . . . .
C021 C 0.7815(3) 0.0788(4) 0.5984(2) 0.119(2) Uani 1 1 d . . . . .
H02D H 0.7715 0.1336 0.5976 0.179 Uiso 1 1 calc GR . . . .
H02E H 0.8266 0.0723 0.6031 0.179 Uiso 1 1 calc GR . . . .
H02F H 0.7716 0.0544 0.6233 0.179 Uiso 1 1 calc GR . . . .
C022 C 0.4091(4) 0.8072(4) 0.6234(3) 0.119(2) Uani 1 1 d . . . . .
H022 H 0.3666 0.8232 0.6092 0.142 Uiso 1 1 calc R . . . .
C023 C 0.4522(4) 0.8538(4) 0.6561(3) 0.124(3) Uani 1 1 d . . . . .
H023 H 0.4378 0.9000 0.6653 0.149 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
F001 B01J 1.366(5) . ?
F002 B01J 1.365(5) . ?
N003 C00B 1.366(5) . ?
N003 C00E 1.410(5) . ?
N003 B01J 1.559(5) . ?
N004 C00A 1.360(5) . ?
N004 C00J 1.396(4) . ?
N004 B01J 1.569(5) . ?
C005 C24 1.379(5) . ?
C005 C00A 1.468(5) . ?
C005 C00Y 1.387(6) . ?
C24 H24 0.9300 . ?
C24 C008 1.382(5) . ?
C007 C008 1.387(5) . ?
C007 C00I 1.485(5) . ?
C007 C00W 1.390(6) . ?
C008 H008 0.9300 . ?
C009 C00G 1.500(5) . ?
C009 C00K 1.392(6) . ?
C009 C016 1.388(6) . ?
C00A C012 1.402(5) . ?
C00B C00C 1.466(5) . ?
C00B C00S 1.416(6) . ?
C00C C00X 1.384(6) . ?
C00C C011 1.382(6) . ?
C00D C00M 1.498(6) . ?
C00D C01D 1.375(6) . ?
C00D C01I 1.392(7) . ?
C00E C00G 1.386(5) . ?
C00E C00V 1.400(6) . ?
C00F C00N 1.497(5) . ?
C00F C00T 1.378(6) . ?
C00F C00Z 1.396(6) . ?
C00G C00J 1.385(5) . ?
C00H C00M 1.487(5) . ?
C00H C015 1.390(6) . ?
C00H C018 1.392(6) . ?
C00I C00L 1.488(5) . ?
C00I C00R 1.347(5) . ?
C00J C014 1.405(6) . ?
C00K C00O 1.392(6) . ?
C00K C01S 1.510(7) . ?
C00L C01B 1.379(6) . ?
C00L C01N 1.368(6) . ?
C00M C00N 1.352(5) . ?
C00N C00Q 1.487(6) . ?
C00O H00O 0.9300 . ?
C00O C019 1.383(7) . ?
C00P C00R 1.502(6) . ?
C00P C00U 1.394(6) . ?
C00P C013 1.392(6) . ?
C00Q C010 1.369(6) . ?
C00Q C01R 1.388(6) . ?
C00R C017 1.490(6) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.357(6) . ?
C00T H00T 0.9300 . ?
C00T C01E 1.370(6) . ?
C00U H00U 0.9300 . ?
C00U C01H 1.395(6) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.387(6) . ?
C00X H00X 0.9300 . ?
C00X C018 1.386(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.377(6) . ?
C010 H010 0.9300 . ?
C010 C01M 1.371(6) . ?
C011 H011 0.9300 . ?
C011 C015 1.388(6) . ?
C012 H012 0.9300 . ?
C012 C014 1.374(6) . ?
C013 H013 0.9300 . ?
C013 C01F 1.376(6) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01G 1.383(6) . ?
C016 C021 1.508(7) . ?
C017 C01K 1.365(7) . ?
C017 C01V 1.384(7) . ?
C018 H018 0.9300 . ?
C019 C01G 1.359(7) . ?
C019 C020 1.510(6) . ?
C01A H01A 0.9300 . ?
C01A C01C 1.361(7) . ?
C01B H01B 0.9300 . ?
C01B C01O 1.397(7) . ?
C01C H01C 0.9300 . ?
C01C C01E 1.377(7) . ?
C01D H01D 0.9300 . ?
C01D C01P 1.414(8) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01L 1.368(7) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01L 1.370(7) . ?
C01I H01I 0.9300 . ?
C01I C01W 1.374(7) . ?
C01K H01K 0.9300 . ?
C01K C01Y 1.413(7) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.362(8) . ?
C01N H01N 0.9300 . ?
C01N C01X 1.382(7) . ?
C01O H01O 0.9300 . ?
C01O C01T 1.375(8) . ?
C01P H01P 0.9300 . ?
C01P C01U 1.367(9) . ?
C01Q H01Q 0.9300 . ?
C01Q C01Z 1.362(8) . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.397(7) . ?
C01S H01J 0.9600 . ?
C01S H01S 0.9600 . ?
C01S H01T 0.9600 . ?
C01T H01U 0.9300 . ?
C01T C01X 1.366(9) . ?
C01U H01V 0.9300 . ?
C01U C01W 1.352(9) . ?
C01V H01W 0.9300 . ?
C01V C022 1.377(8) . ?
C01W H01X 0.9300 . ?
C01X H01Y 0.9300 . ?
C01Y H01Z 0.9300 . ?
C01Y C023 1.368(10) . ?
C01Z H01 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H022 0.9300 . ?
C022 C023 1.380(10) . ?
C023 H023 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
C00B N003 C00E 106.4(3) . . ?
C00B N003 B01J 130.0(3) . . ?
C00E N003 B01J 123.1(3) . . ?
C00A N004 C00J 107.5(3) . . ?
C00A N004 B01J 128.0(3) . . ?
C00J N004 B01J 123.0(3) . . ?
C24 C005 C00A 123.6(4) . . ?
C24 C005 C00Y 118.4(4) . . ?
C00Y C005 C00A 117.8(3) . . ?
C005 C24 H24 119.6 . . ?
C005 C24 C008 120.9(4) . . ?
C008 C24 H24 119.6 . . ?
C008 C007 C00I 122.3(3) . . ?
C008 C007 C00W 117.6(3) . . ?
C00W C007 C00I 120.1(3) . . ?
C24 C008 C007 121.3(4) . . ?
C24 C008 H008 119.3 . . ?
C007 C008 H008 119.3 . . ?
C00K C009 C00G 119.1(4) . . ?
C016 C009 C00G 120.3(4) . . ?
C016 C009 C00K 120.6(4) . . ?
N004 C00A C005 126.2(3) . . ?
N004 C00A C012 109.2(3) . . ?
C012 C00A C005 124.6(3) . . ?
N003 C00B C00C 127.6(3) . . ?
N003 C00B C00S 108.8(3) . . ?
C00S C00B C00C 123.6(3) . . ?
C00X C00C C00B 117.8(4) . . ?
C011 C00C C00B 125.0(4) . . ?
C011 C00C C00X 117.0(3) . . ?
C01D C00D C00M 121.3(4) . . ?
C01D C00D C01I 118.3(4) . . ?
C01I C00D C00M 120.4(4) . . ?
C00G C00E N003 122.0(3) . . ?
C00G C00E C00V 129.0(4) . . ?
C00V C00E N003 108.9(3) . . ?
C00T C00F C00N 122.2(4) . . ?
C00T C00F C00Z 118.3(4) . . ?
C00Z C00F C00N 119.5(4) . . ?
C00E C00G C009 119.2(3) . . ?
C00J C00G C009 120.2(3) . . ?
C00J C00G C00E 120.6(3) . . ?
C015 C00H C00M 121.7(4) . . ?
C015 C00H C018 116.8(4) . . ?
C018 C00H C00M 121.4(4) . . ?
C007 C00I C00L 115.0(3) . . ?
C00R C00I C007 122.4(3) . . ?
C00R C00I C00L 122.5(4) . . ?
N004 C00J C014 108.1(3) . . ?
C00G C00J N004 122.1(3) . . ?
C00G C00J C014 129.9(4) . . ?
C009 C00K C01S 121.9(4) . . ?
C00O C00K C009 118.4(4) . . ?
C00O C00K C01S 119.7(4) . . ?
C01B C00L C00I 119.7(4) . . ?
C01N C00L C00I 122.2(4) . . ?
C01N C00L C01B 118.1(4) . . ?
C00H C00M C00D 115.3(3) . . ?
C00N C00M C00D 120.9(3) . . ?
C00N C00M C00H 123.8(4) . . ?
C00M C00N C00F 122.0(4) . . ?
C00M C00N C00Q 122.8(3) . . ?
C00Q C00N C00F 115.2(3) . . ?
C00K C00O H00O 119.2 . . ?
C019 C00O C00K 121.6(4) . . ?
C019 C00O H00O 119.2 . . ?
C00U C00P C00R 122.6(4) . . ?
C013 C00P C00R 119.9(4) . . ?
C013 C00P C00U 117.5(4) . . ?
C010 C00Q C00N 122.3(4) . . ?
C010 C00Q C01R 117.8(4) . . ?
C01R C00Q C00N 119.7(4) . . ?
C00I C00R C00P 124.0(4) . . ?
C00I C00R C017 121.7(4) . . ?
C017 C00R C00P 114.2(3) . . ?
C00B C00S H00S 125.7 . . ?
C00V C00S C00B 108.5(4) . . ?
C00V C00S H00S 125.7 . . ?
C00F C00T H00T 119.4 . . ?
C01E C00T C00F 121.2(4) . . ?
C01E C00T H00T 119.4 . . ?
C00P C00U H00U 119.9 . . ?
C00P C00U C01H 120.2(4) . . ?
C01H C00U H00U 119.9 . . ?
C00E C00V H00V 126.3 . . ?
C00S C00V C00E 107.3(4) . . ?
C00S C00V H00V 126.3 . . ?
C007 C00W H00W 119.5 . . ?
C00Y C00W C007 121.0(4) . . ?
C00Y C00W H00W 119.5 . . ?
C00C C00X H00X 119.0 . . ?
C00C C00X C018 122.0(4) . . ?
C018 C00X H00X 119.0 . . ?
C005 C00Y C00W 120.6(4) . . ?
C005 C00Y H00Y 119.7 . . ?
C00W C00Y H00Y 119.7 . . ?
C00F C00Z H00Z 120.0 . . ?
C01A C00Z C00F 120.0(4) . . ?
C01A C00Z H00Z 120.0 . . ?
C00Q C010 H010 118.9 . . ?
C00Q C010 C01M 122.1(5) . . ?
C01M C010 H010 118.9 . . ?
C00C C011 H011 119.3 . . ?
C00C C011 C015 121.4(4) . . ?
C015 C011 H011 119.3 . . ?
C00A C012 H012 126.1 . . ?
C014 C012 C00A 107.8(4) . . ?
C014 C012 H012 126.1 . . ?
C00P C013 H013 119.1 . . ?
C01F C013 C00P 121.8(5) . . ?
C01F C013 H013 119.1 . . ?
C00J C014 H014 126.3 . . ?
C012 C014 C00J 107.5(4) . . ?
C012 C014 H014 126.3 . . ?
C00H C015 H015 119.2 . . ?
C011 C015 C00H 121.7(4) . . ?
C011 C015 H015 119.2 . . ?
C009 C016 C021 121.1(4) . . ?
C01G C016 C009 118.4(4) . . ?
C01G C016 C021 120.4(4) . . ?
C01K C017 C00R 121.6(4) . . ?
C01K C017 C01V 119.0(5) . . ?
C01V C017 C00R 119.3(5) . . ?
C00H C018 H018 119.5 . . ?
C00X C018 C00H 121.0(4) . . ?
C00X C018 H018 119.5 . . ?
C00O C019 C020 120.3(5) . . ?
C01G C019 C00O 118.3(4) . . ?
C01G C019 C020 121.4(5) . . ?
C00Z C01A H01A 119.6 . . ?
C01C C01A C00Z 120.8(4) . . ?
C01C C01A H01A 119.6 . . ?
C00L C01B H01B 119.5 . . ?
C00L C01B C01O 120.9(5) . . ?
C01O C01B H01B 119.5 . . ?
C01A C01C H01C 120.1 . . ?
C01A C01C C01E 119.8(4) . . ?
C01E C01C H01C 120.1 . . ?
C00D C01D H01D 120.2 . . ?
C00D C01D C01P 119.6(6) . . ?
C01P C01D H01D 120.2 . . ?
C00T C01E C01C 120.0(5) . . ?
C00T C01E H01E 120.0 . . ?
C01C C01E H01E 120.0 . . ?
C013 C01F H01F 120.1 . . ?
C01L C01F C013 119.8(5) . . ?
C01L C01F H01F 120.1 . . ?
C016 C01G H01G 118.7 . . ?
C019 C01G C016 122.7(5) . . ?
C019 C01G H01G 118.7 . . ?
C00U C01H H01H 119.8 . . ?
C01L C01H C00U 120.5(5) . . ?
C01L C01H H01H 119.8 . . ?
C00D C01I H01I 119.1 . . ?
C01W C01I C00D 121.8(5) . . ?
C01W C01I H01I 119.1 . . ?
F001 B01J N003 107.4(3) . . ?
F001 B01J N004 112.2(3) . . ?
F002 B01J F001 110.3(3) . . ?
F002 B01J N003 111.8(3) . . ?
F002 B01J N004 107.1(3) . . ?
N003 B01J N004 108.0(3) . . ?
C017 C01K H01K 119.9 . . ?
C017 C01K C01Y 120.2(6) . . ?
C01Y C01K H01K 119.9 . . ?
C01F C01L C01H 120.1(5) . . ?
C01F C01L H01L 120.0 . . ?
C01H C01L H01L 120.0 . . ?
C010 C01M H01M 120.0 . . ?
C01Q C01M C010 120.0(5) . . ?
C01Q C01M H01M 120.0 . . ?
C00L C01N H01N 119.1 . . ?
C00L C01N C01X 121.7(6) . . ?
C01X C01N H01N 119.1 . . ?
C01B C01O H01O 120.3 . . ?
C01T C01O C01B 119.5(6) . . ?
C01T C01O H01O 120.3 . . ?
C01D C01P H01P 120.2 . . ?
C01U C01P C01D 119.6(6) . . ?
C01U C01P H01P 120.2 . . ?
C01M C01Q H01Q 120.2 . . ?
C01Z C01Q C01M 119.7(5) . . ?
C01Z C01Q H01Q 120.2 . . ?
C00Q C01R H01R 120.1 . . ?
C00Q C01R C01Z 119.8(5) . . ?
C01Z C01R H01R 120.1 . . ?
C00K C01S H01J 109.5 . . ?
C00K C01S H01S 109.5 . . ?
C00K C01S H01T 109.5 . . ?
H01J C01S H01S 109.5 . . ?
H01J C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
C01O C01T H01U 120.0 . . ?
C01X C01T C01O 119.9(5) . . ?
C01X C01T H01U 120.0 . . ?
C01P C01U H01V 119.3 . . ?
C01W C01U C01P 121.3(6) . . ?
C01W C01U H01V 119.3 . . ?
C017 C01V H01W 119.2 . . ?
C022 C01V C017 121.6(6) . . ?
C022 C01V H01W 119.2 . . ?
C01I C01W H01X 120.3 . . ?
C01U C01W C01I 119.3(6) . . ?
C01U C01W H01X 120.3 . . ?
C01N C01X H01Y 120.1 . . ?
C01T C01X C01N 119.9(6) . . ?
C01T C01X H01Y 120.1 . . ?
C01K C01Y H01Z 120.3 . . ?
C023 C01Y C01K 119.3(7) . . ?
C023 C01Y H01Z 120.3 . . ?
C01Q C01Z C01R 120.6(5) . . ?
C01Q C01Z H01 119.7 . . ?
C01R C01Z H01 119.7 . . ?
C019 C020 H02A 109.5 . . ?
C019 C020 H02B 109.5 . . ?
C019 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C016 C021 H02D 109.5 . . ?
C016 C021 H02E 109.5 . . ?
C016 C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01V C022 H022 120.5 . . ?
C01V C022 C023 119.0(7) . . ?
C023 C022 H022 120.5 . . ?
C01Y C023 C022 120.8(6) . . ?
C01Y C023 H023 119.6 . . ?
C022 C023 H023 119.6 . . ?

_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_mo_20190513a_0m
_database_code_depnum_ccdc_archive 'CCDC 2010650'
loop_
_audit_author_name
_audit_author_address
'tang bing'
;Anhui Normal University
China
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H35 B F2 N2'
_chemical_formula_sum            'C44 H35 B F2 N2'
_chemical_formula_weight         640.55
_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'

_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                   28.5519(9)
_cell_length_b                   10.6876(4)
_cell_length_c                   25.3317(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.8420(10)
_cell_angle_gamma                90
_cell_volume                     6957.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0714 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8904.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_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            149655
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                6199
_reflns_number_total             7999
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.198
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.035
_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     445
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+5.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1293
_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:
 C006(H006), C009(H009), C00C(H00C), C00E(H00E), C00J(H00J), C00K(H00K),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C012(H012),
 C013(H013), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01D),
 C01B(H01E), C01C(H01F)
2.b Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00D), C018(H01A,H01B,H01C), C01D(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
F001 F 0.40394(4) 0.49136(9) 0.42836(5) 0.0615(3) Uani 1 1 d . . . . .
F002 F 0.36063(4) 0.59417(11) 0.47230(4) 0.0649(3) Uani 1 1 d . . . . .
N003 N 0.34121(4) 0.64832(11) 0.37196(5) 0.0367(3) Uani 1 1 d . . . . .
N004 N 0.42587(5) 0.70449(12) 0.45587(5) 0.0438(3) Uani 1 1 d . . . . .
C005 C 0.26652(5) 0.50072(13) 0.35372(6) 0.0374(3) Uani 1 1 d . . . . .
C006 C 0.30564(6) 0.76072(15) 0.28714(7) 0.0447(3) Uani 1 1 d . . . . .
H006 H 0.3010 0.8192 0.2581 0.054 Uiso 1 1 calc R . . . .
C007 C 0.29336(5) 0.60093(13) 0.33771(6) 0.0376(3) Uani 1 1 d . . . . .
C008 C 0.34936(5) 0.74958(13) 0.34175(6) 0.0382(3) Uani 1 1 d . . . . .
C009 C 0.18376(5) 0.42058(14) 0.34331(6) 0.0408(3) Uani 1 1 d . . . . .
H009 H 0.1477 0.4285 0.3271 0.049 Uiso 1 1 calc R . . . .
C00A C 0.39323(5) 0.82566(13) 0.36679(6) 0.0386(3) Uani 1 1 d . . . . .
C00B C 0.20751(6) 0.32030(13) 0.38042(7) 0.0400(3) Uani 1 1 d . . . . .
C00C C 0.21226(6) 0.50842(14) 0.33001(6) 0.0401(3) Uani 1 1 d . . . . .
H00C H 0.1951 0.5740 0.3048 0.048 Uiso 1 1 calc R . . . .
C00D C 0.17488(6) 0.22448(14) 0.39184(7) 0.0417(3) Uani 1 1 d . . . . .
C00E C 0.27119(6) 0.66928(15) 0.28475(7) 0.0461(4) Uani 1 1 d . . . . .
H00E H 0.2388 0.6547 0.2536 0.055 Uiso 1 1 calc R . . . .
C00F C 0.43141(6) 0.80263(14) 0.42330(7) 0.0410(3) Uani 1 1 d . . . . .
C00G C 0.13217(6) 0.25610(14) 0.39944(7) 0.0409(3) Uani 1 1 d . . . . .
C00H C 0.09012(6) 0.16502(14) 0.39207(7) 0.0417(3) Uani 1 1 d . . . . .
C00I C 0.39901(5) 0.93779(14) 0.33489(7) 0.0408(3) Uani 1 1 d . . . . .
C00J C 0.26140(6) 0.31020(14) 0.40271(8) 0.0476(4) Uani 1 1 d . . . . .
H00J H 0.2782 0.2425 0.4265 0.057 Uiso 1 1 calc R . . . .
C00K C 0.29057(6) 0.39922(14) 0.39018(8) 0.0470(4) Uani 1 1 d . . . . .
H00K H 0.3266 0.3911 0.4063 0.056 Uiso 1 1 calc R . . . .
C00L C 0.12283(6) 0.38695(14) 0.41336(7) 0.0432(3) Uani 1 1 d . . . . .
C00M C 0.42261(6) 0.92554(15) 0.29692(7) 0.0452(3) Uani 1 1 d . . . . .
C00N C 0.06744(6) 0.16379(15) 0.43049(8) 0.0500(4) Uani 1 1 d . . . . .
H00N H 0.0803 0.2159 0.4632 0.060 Uiso 1 1 calc R . . . .
C00O C 0.07001(7) 0.08567(17) 0.34392(8) 0.0539(4) Uani 1 1 d . . . . .
H00O H 0.0845 0.0850 0.3174 0.065 Uiso 1 1 calc R . . . .
C00P C 0.19036(6) 0.09091(14) 0.39209(8) 0.0473(4) Uani 1 1 d . . . . .
C00Q C 0.47814(6) 0.86561(16) 0.45813(7) 0.0504(4) Uani 1 1 d . . . . .
H00Q H 0.4917 0.9346 0.4471 0.060 Uiso 1 1 calc R . . . .
C00R C 0.46699(7) 0.70737(17) 0.50867(7) 0.0541(4) Uani 1 1 d . . . . .
H00R H 0.4727 0.6516 0.5391 0.065 Uiso 1 1 calc R . . . .
C00S C 0.42943(7) 1.03320(18) 0.26995(8) 0.0566(4) Uani 1 1 d . . . . .
H00S H 0.4456 1.0264 0.2451 0.068 Uiso 1 1 calc R . . . .
C00T C 0.07488(7) 0.44483(16) 0.38283(8) 0.0546(4) Uani 1 1 d . . . . .
H00T H 0.0477 0.4000 0.3544 0.065 Uiso 1 1 calc R . . . .
C00U C 0.38237(6) 1.05472(15) 0.34496(8) 0.0504(4) Uani 1 1 d . . . . .
C00V C 0.49987(7) 0.80585(18) 0.51140(8) 0.0585(4) Uani 1 1 d . . . . .
H00V H 0.5308 0.8272 0.5434 0.070 Uiso 1 1 calc R . . . .
C00W C 0.16194(7) 0.45439(17) 0.45785(8) 0.0540(4) Uani 1 1 d . . . . .
H00W H 0.1940 0.4171 0.4800 0.065 Uiso 1 1 calc R . . . .
C00X C 0.02559(7) 0.08555(17) 0.42072(9) 0.0573(4) Uani 1 1 d . . . . .
H00X H 0.0107 0.0854 0.4469 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.43901(7) 0.79980(18) 0.28433(9) 0.0604(5) Uani 1 1 d . . . . .
H00A H 0.4633 0.7624 0.3204 0.091 Uiso 1 1 calc GR . . . .
H00B H 0.4552 0.8098 0.2584 0.091 Uiso 1 1 calc GR . . . .
H00D H 0.4090 0.7469 0.2662 0.091 Uiso 1 1 calc GR . . . .
C00Z C 0.41312(7) 1.14925(18) 0.27874(8) 0.0622(5) Uani 1 1 d . . . . .
C010 C 0.38989(7) 1.15882(16) 0.31635(9) 0.0617(5) Uani 1 1 d . . . . .
H010 H 0.3790 1.2369 0.3228 0.074 Uiso 1 1 calc R . . . .
C011 C 0.00615(7) 0.00874(17) 0.37282(9) 0.0601(5) Uani 1 1 d . . . . .
H011 H -0.0222 -0.0425 0.3660 0.072 Uiso 1 1 calc R . . . .
C012 C 0.02870(8) 0.00770(19) 0.33495(9) 0.0647(5) Uani 1 1 d . . . . .
H012 H 0.0161 -0.0461 0.3029 0.078 Uiso 1 1 calc R . . . .
C013 C 0.19185(7) 0.01004(16) 0.43576(9) 0.0593(5) Uani 1 1 d . . . . .
H013 H 0.1836 0.0401 0.4651 0.071 Uiso 1 1 calc R . . . .
B014 B 0.38242(7) 0.60412(16) 0.43376(8) 0.0419(4) Uani 1 1 d . . . . .
C015 C 0.15325(9) 0.57676(19) 0.46929(10) 0.0699(6) Uani 1 1 d . . . . .
H015 H 0.1794 0.6207 0.4994 0.084 Uiso 1 1 calc R . . . .
C016 C 0.20368(8) 0.04504(19) 0.34929(10) 0.0688(5) Uani 1 1 d . . . . .
H016 H 0.2035 0.0978 0.3200 0.083 Uiso 1 1 calc R . . . .
C017 C 0.06680(8) 0.56762(19) 0.39386(11) 0.0698(5) Uani 1 1 d . . . . .
H017 H 0.0347 0.6054 0.3724 0.084 Uiso 1 1 calc R . . . .
C018 C 0.35686(9) 1.06927(19) 0.38573(11) 0.0732(6) Uani 1 1 d . . . . .
H01A H 0.3254 1.0209 0.3712 0.110 Uiso 1 1 calc GR . . . .
H01B H 0.3488 1.1558 0.3877 0.110 Uiso 1 1 calc GR . . . .
H01C H 0.3802 1.0403 0.4242 0.110 Uiso 1 1 calc GR . . . .
C019 C 0.10646(9) 0.6335(2) 0.43669(12) 0.0787(7) Uani 1 1 d . . . . .
H019 H 0.1015 0.7169 0.4436 0.094 Uiso 1 1 calc R . . . .
C01A C 0.20536(9) -0.11359(19) 0.43635(13) 0.0828(7) Uani 1 1 d . . . . .
H01D H 0.2060 -0.1665 0.4658 0.099 Uiso 1 1 calc R . . . .
C01B C 0.21734(10) -0.0809(2) 0.35027(14) 0.0933(8) Uani 1 1 d . . . . .
H01E H 0.2261 -0.1118 0.3214 0.112 Uiso 1 1 calc R . . . .
C01C C 0.21790(10) -0.1589(2) 0.39349(15) 0.0983(9) Uani 1 1 d . . . . .
H01F H 0.2268 -0.2427 0.3937 0.118 Uiso 1 1 calc R . . . .
C01D C 0.42005(11) 1.2630(2) 0.24689(12) 0.0998(9) Uani 1 1 d . . . . .
H01G H 0.4564 1.2747 0.2574 0.150 Uiso 1 1 calc GR . . . .
H01H H 0.4066 1.3357 0.2579 0.150 Uiso 1 1 calc GR . . . .
H01I H 0.4015 1.2503 0.2053 0.150 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
F001 B014 1.386(2) . ?
F002 B014 1.3712(19) . ?
N003 C007 1.3574(18) . ?
N003 C008 1.4023(17) . ?
N003 B014 1.566(2) . ?
N004 C00F 1.3855(19) . ?
N004 C00R 1.341(2) . ?
N004 B014 1.549(2) . ?
C005 C007 1.4729(18) . ?
C005 C00C 1.399(2) . ?
C005 C00K 1.396(2) . ?
C006 H006 0.9300 . ?
C006 C008 1.407(2) . ?
C006 C00E 1.369(2) . ?
C007 C00E 1.412(2) . ?
C008 C00A 1.3927(19) . ?
C009 H009 0.9300 . ?
C009 C00B 1.391(2) . ?
C009 C00C 1.377(2) . ?
C00A C00F 1.392(2) . ?
C00A C00I 1.4943(19) . ?
C00B C00D 1.4953(19) . ?
C00B C00J 1.393(2) . ?
C00C H00C 0.9300 . ?
C00D C00G 1.358(2) . ?
C00D C00P 1.494(2) . ?
C00E H00E 0.9300 . ?
C00F C00Q 1.409(2) . ?
C00G C00H 1.4927(19) . ?
C00G C00L 1.494(2) . ?
C00H C00N 1.384(2) . ?
C00H C00O 1.388(2) . ?
C00I C00M 1.400(2) . ?
C00I C00U 1.399(2) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.389(2) . ?
C00K H00K 0.9300 . ?
C00L C00T 1.390(2) . ?
C00L C00W 1.393(2) . ?
C00M C00S 1.394(2) . ?
C00M C00Y 1.502(2) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.389(2) . ?
C00O H00O 0.9300 . ?
C00O C012 1.380(2) . ?
C00P C013 1.390(2) . ?
C00P C016 1.386(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.373(2) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.392(2) . ?
C00S H00S 0.9300 . ?
C00S C00Z 1.377(3) . ?
C00T H00T 0.9300 . ?
C00T C017 1.382(3) . ?
C00U C010 1.395(2) . ?
C00U C018 1.509(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C015 1.385(3) . ?
C00X H00X 0.9300 . ?
C00X C011 1.366(3) . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00D 0.9600 . ?
C00Z C010 1.382(3) . ?
C00Z C01D 1.518(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.369(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01A 1.375(3) . ?
C015 H015 0.9300 . ?
C015 C019 1.369(3) . ?
C016 H016 0.9300 . ?
C016 C01B 1.398(3) . ?
C017 H017 0.9300 . ?
C017 C019 1.373(3) . ?
C018 H01A 0.9600 . ?
C018 H01B 0.9600 . ?
C018 H01C 0.9600 . ?
C019 H019 0.9300 . ?
C01A H01D 0.9300 . ?
C01A C01C 1.371(4) . ?
C01B H01E 0.9300 . ?
C01B C01C 1.371(4) . ?
C01C H01F 0.9300 . ?
C01D H01G 0.9600 . ?
C01D H01H 0.9600 . ?
C01D H01I 0.9600 . ?

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
C007 N003 C008 107.42(12) . . ?
C007 N003 B014 129.40(12) . . ?
C008 N003 B014 123.18(11) . . ?
C00F N004 B014 126.19(13) . . ?
C00R N004 C00F 107.39(13) . . ?
C00R N004 B014 126.27(13) . . ?
C00C C005 C007 116.79(13) . . ?
C00K C005 C007 125.61(13) . . ?
C00K C005 C00C 117.59(13) . . ?
C008 C006 H006 126.4 . . ?
C00E C006 H006 126.4 . . ?
C00E C006 C008 107.19(13) . . ?
N003 C007 C005 126.50(13) . . ?
N003 C007 C00E 108.89(12) . . ?
C00E C007 C005 124.48(13) . . ?
N003 C008 C006 108.33(12) . . ?
C00A C008 N003 122.17(13) . . ?
C00A C008 C006 129.39(13) . . ?
C00B C009 H009 119.2 . . ?
C00C C009 H009 119.2 . . ?
C00C C009 C00B 121.63(13) . . ?
C008 C00A C00I 120.76(13) . . ?
C00F C00A C008 120.71(13) . . ?
C00F C00A C00I 118.45(13) . . ?
C009 C00B C00D 119.80(13) . . ?
C009 C00B C00J 117.42(13) . . ?
C00J C00B C00D 122.67(14) . . ?
C005 C00C H00C 119.4 . . ?
C009 C00C C005 121.12(14) . . ?
C009 C00C H00C 119.4 . . ?
C00G C00D C00B 122.07(13) . . ?
C00G C00D C00P 121.32(13) . . ?
C00P C00D C00B 116.57(12) . . ?
C006 C00E C007 108.14(13) . . ?
C006 C00E H00E 125.9 . . ?
C007 C00E H00E 125.9 . . ?
N004 C00F C00A 120.32(13) . . ?
N004 C00F C00Q 108.15(14) . . ?
C00A C00F C00Q 131.51(14) . . ?
C00D C00G C00H 122.89(13) . . ?
C00D C00G C00L 122.01(13) . . ?
C00H C00G C00L 115.05(12) . . ?
C00N C00H C00G 121.02(14) . . ?
C00N C00H C00O 118.10(14) . . ?
C00O C00H C00G 120.71(13) . . ?
C00M C00I C00A 119.75(14) . . ?
C00U C00I C00A 119.42(14) . . ?
C00U C00I C00M 120.80(14) . . ?
C00B C00J H00J 119.3 . . ?
C00K C00J C00B 121.36(14) . . ?
C00K C00J H00J 119.3 . . ?
C005 C00K H00K 119.6 . . ?
C00J C00K C005 120.83(14) . . ?
C00J C00K H00K 119.6 . . ?
C00T C00L C00G 121.26(14) . . ?
C00T C00L C00W 117.89(15) . . ?
C00W C00L C00G 120.85(15) . . ?
C00I C00M C00Y 121.14(14) . . ?
C00S C00M C00I 118.10(16) . . ?
C00S C00M C00Y 120.74(15) . . ?
C00H C00N H00N 119.7 . . ?
C00H C00N C00X 120.66(16) . . ?
C00X C00N H00N 119.7 . . ?
C00H C00O H00O 119.7 . . ?
C012 C00O C00H 120.68(16) . . ?
C012 C00O H00O 119.7 . . ?
C013 C00P C00D 120.28(15) . . ?
C016 C00P C00D 121.10(16) . . ?
C016 C00P C013 118.62(17) . . ?
C00F C00Q H00Q 126.5 . . ?
C00V C00Q C00F 106.99(15) . . ?
C00V C00Q H00Q 126.5 . . ?
N004 C00R H00R 124.9 . . ?
N004 C00R C00V 110.19(15) . . ?
C00V C00R H00R 124.9 . . ?
C00M C00S H00S 118.8 . . ?
C00Z C00S C00M 122.33(17) . . ?
C00Z C00S H00S 118.8 . . ?
C00L C00T H00T 119.3 . . ?
C017 C00T C00L 121.39(17) . . ?
C017 C00T H00T 119.3 . . ?
C00I C00U C018 121.35(15) . . ?
C010 C00U C00I 118.44(16) . . ?
C010 C00U C018 120.21(17) . . ?
C00Q C00V C00R 107.28(15) . . ?
C00Q C00V H00V 126.4 . . ?
C00R C00V H00V 126.4 . . ?
C00L C00W H00W 119.8 . . ?
C015 C00W C00L 120.30(18) . . ?
C015 C00W H00W 119.8 . . ?
C00N C00X H00X 119.8 . . ?
C011 C00X C00N 120.32(16) . . ?
C011 C00X H00X 119.8 . . ?
C00M C00Y H00A 109.5 . . ?
C00M C00Y H00B 109.5 . . ?
C00M C00Y H00D 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00D 109.5 . . ?
H00B C00Y H00D 109.5 . . ?
C00S C00Z C010 118.43(16) . . ?
C00S C00Z C01D 120.2(2) . . ?
C010 C00Z C01D 121.3(2) . . ?
C00U C010 H010 119.1 . . ?
C00Z C010 C00U 121.89(18) . . ?
C00Z C010 H010 119.1 . . ?
C00X C011 H011 120.2 . . ?
C00X C011 C012 119.60(15) . . ?
C012 C011 H011 120.2 . . ?
C00O C012 H012 119.7 . . ?
C011 C012 C00O 120.62(17) . . ?
C011 C012 H012 119.7 . . ?
C00P C013 H013 119.4 . . ?
C01A C013 C00P 121.2(2) . . ?
C01A C013 H013 119.4 . . ?
F001 B014 N003 109.62(13) . . ?
F001 B014 N004 108.55(13) . . ?
F002 B014 F001 111.16(13) . . ?
F002 B014 N003 111.02(13) . . ?
F002 B014 N004 109.68(13) . . ?
N004 B014 N003 106.67(12) . . ?
C00W C015 H015 119.7 . . ?
C019 C015 C00W 120.60(19) . . ?
C019 C015 H015 119.7 . . ?
C00P C016 H016 120.1 . . ?
C00P C016 C01B 119.7(2) . . ?
C01B C016 H016 120.1 . . ?
C00T C017 H017 120.2 . . ?
C019 C017 C00T 119.6(2) . . ?
C019 C017 H017 120.2 . . ?
C00U C018 H01A 109.5 . . ?
C00U C018 H01B 109.5 . . ?
C00U C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C015 C019 C017 120.09(19) . . ?
C015 C019 H019 120.0 . . ?
C017 C019 H019 120.0 . . ?
C013 C01A H01D 120.0 . . ?
C01C C01A C013 120.0(2) . . ?
C01C C01A H01D 120.0 . . ?
C016 C01B H01E 119.8 . . ?
C01C C01B C016 120.4(2) . . ?
C01C C01B H01E 119.8 . . ?
C01A C01C H01F 119.9 . . ?
C01B C01C C01A 120.1(2) . . ?
C01B C01C H01F 119.9 . . ?
C00Z C01D H01G 109.5 . . ?
C00Z C01D H01H 109.5 . . ?
C00Z C01D H01I 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
