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

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

data_fby1208
_database_code_depnum_ccdc_archive 'CCDC 1480141'
_audit_update_record             
;
2016-06-09 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'2-(tert-Butyl)-4,5,9,10-tetrakis(4-(diphenylamino)phenyl)quinolizino[3,4,5,6-ija]quinolin-11-ium tetrafluoroborate'
_chemical_formula_moiety         'C91 H70 N5, B F4'
_chemical_formula_sum            'C91 H70 B F4 N5'
_chemical_formula_weight         1320.33
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   12.9314(5)
_cell_length_b                   15.0022(4)
_cell_length_c                   44.7410(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8679.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6080
_cell_measurement_theta_min      4.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            26234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         4.621
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   74.50   0.7500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   74.50   0.7500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   62.00   0.7500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000 -150.0000 124

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   89.00   0.7500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  104.00   0.7500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00   97.00   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   90.50   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   83.00   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   85.00   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   54.00   94.50   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   75.00   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.00  127.00   0.7500   47.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0392356000
_diffrn_orient_matrix_UB_12      0.0607397000
_diffrn_orient_matrix_UB_13      -0.0253634000
_diffrn_orient_matrix_UB_21      0.1015376000
_diffrn_orient_matrix_UB_22      -0.0152192000
_diffrn_orient_matrix_UB_23      -0.0172527000
_diffrn_orient_matrix_UB_31      -0.0482398000
_diffrn_orient_matrix_UB_32      -0.0814129000
_diffrn_orient_matrix_UB_33      -0.0156714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5247
_reflns_number_total             7850
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.343
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²+0.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2447
_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. Others
 Fixed Sof: H01G(0.5) H01H(0.5) H01I(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), 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),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01D(H01D)
3.b Idealised Me refined as rotating group:
 C01H(H01C,H01E,H01F), C01J(H01G,H01H,H01I)
;
_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
N001 N 0.4309(2) 0.42827(17) 0.2500 0.0584(6) Uani 1 2 d S T P . .
N002 N 0.5772(2) 0.27935(16) 0.41432(5) 0.0822(7) Uani 1 1 d . . . . .
N003 N 0.15172(19) 0.53464(15) 0.41845(4) 0.0756(6) Uani 1 1 d . . . . .
C004 C 0.48112(19) 0.40861(15) 0.27668(4) 0.0605(5) Uani 1 1 d . . . . .
C005 C 0.4271(2) 0.42272(15) 0.30461(4) 0.0639(6) Uani 1 1 d . . . . .
C006 C 0.4760(2) 0.38824(17) 0.33264(5) 0.0680(6) Uani 1 1 d . . . . .
C007 C 0.1734(2) 0.47820(15) 0.44269(5) 0.0640(6) Uani 1 1 d . . . . .
C008 C 0.5175(2) 0.20824(17) 0.42639(5) 0.0692(6) Uani 1 1 d . . . . .
C009 C 0.3330(3) 0.4657(2) 0.2500 0.0570(7) Uani 1 2 d S T P . .
C00A C 0.2806(2) 0.48144(16) 0.33404(4) 0.0643(6) Uani 1 1 d . . . . .
C00B C 0.2828(2) 0.48484(15) 0.22272(5) 0.0639(6) Uani 1 1 d . . . . .
C00C C 0.6544(2) 0.32084(17) 0.43214(6) 0.0742(7) Uani 1 1 d . . . . .
C00D C 0.0762(2) 0.60347(17) 0.42168(5) 0.0706(6) Uani 1 1 d . . . . .
C00E C 0.3339(2) 0.46211(15) 0.30514(4) 0.0626(6) Uani 1 1 d . . . . .
C00F C 0.5465(2) 0.31735(18) 0.38674(5) 0.0735(7) Uani 1 1 d . . . . .
C00G C 0.1933(2) 0.51712(17) 0.38982(5) 0.0683(6) Uani 1 1 d . . . . .
C00H C 0.5050(2) 0.44309(17) 0.35605(5) 0.0732(7) Uani 1 1 d . . . . .
H00H H 0.5016 0.5046 0.3537 0.088 Uiso 1 1 calc R . . . .
C00I C 0.5808(2) 0.37707(18) 0.27608(5) 0.0728(7) Uani 1 1 d . . . . .
H00I H 0.6142 0.3665 0.2942 0.087 Uiso 1 1 calc R . . . .
C00J C 0.0989(2) 0.46133(17) 0.46449(5) 0.0751(7) Uani 1 1 d . . . . .
H00J H 0.0335 0.4865 0.4627 0.090 Uiso 1 1 calc R . . . .
C00K C 0.5387(2) 0.40816(17) 0.38273(5) 0.0743(7) Uani 1 1 d . . . . .
H00K H 0.5565 0.4463 0.3983 0.089 Uiso 1 1 calc R . . . .
C00L C 0.2748(2) 0.56757(17) 0.34497(5) 0.0729(7) Uani 1 1 d . . . . .
H00L H 0.2993 0.6144 0.3333 0.087 Uiso 1 1 calc R . . . .
C00M C 0.6335(3) 0.3604(3) 0.2500 0.0759(9) Uani 1 2 d S T P . .
C00N C 0.0812(2) 0.66050(19) 0.44607(6) 0.0792(7) Uani 1 1 d . . . . .
H00N H 0.1349 0.6549 0.4598 0.095 Uiso 1 1 calc R . . . .
C00O C 0.5663(2) 0.13970(19) 0.44178(6) 0.0791(7) Uani 1 1 d . . . . .
H00O H 0.6380 0.1386 0.4433 0.095 Uiso 1 1 calc R . . . .
C00P C 0.2332(2) 0.58552(17) 0.37276(5) 0.0732(7) Uani 1 1 d . . . . .
H00P H 0.2321 0.6437 0.3800 0.088 Uiso 1 1 calc R . . . .
C00Q C 0.4867(3) 0.29664(18) 0.33636(5) 0.0768(7) Uani 1 1 d . . . . .
H00Q H 0.4697 0.2586 0.3207 0.092 Uiso 1 1 calc R . . . .
C00R C 0.5222(3) 0.26140(18) 0.36287(5) 0.0803(7) Uani 1 1 d . . . . .
H00R H 0.5300 0.2001 0.3649 0.096 Uiso 1 1 calc R . . . .
C00S C 0.1839(2) 0.51958(19) 0.22331(5) 0.0772(7) Uani 1 1 d . . . . .
H00S H 0.1504 0.5319 0.2054 0.093 Uiso 1 1 calc R . . . .
C00T C 0.2684(2) 0.43782(19) 0.44542(6) 0.0775(7) Uani 1 1 d . . . . .
H00T H 0.3190 0.4471 0.4310 0.093 Uiso 1 1 calc R . . . .
C00U C 0.6462(2) 0.32608(19) 0.46271(6) 0.0791(7) Uani 1 1 d . . . . .
H00U H 0.5879 0.3032 0.4722 0.095 Uiso 1 1 calc R . . . .
C00V C 0.1209(4) 0.4083(2) 0.48842(6) 0.0950(11) Uani 1 1 d . . . . .
H00V H 0.0706 0.3989 0.5029 0.114 Uiso 1 1 calc R . . . .
C00W C 0.2398(3) 0.41379(17) 0.35113(5) 0.0789(7) Uani 1 1 d . . . . .
H00W H 0.2415 0.3556 0.3440 0.095 Uiso 1 1 calc R . . . .
C00X C 0.1963(2) 0.43088(18) 0.37864(6) 0.0797(7) Uani 1 1 d . . . . .
H00X H 0.1687 0.3843 0.3898 0.096 Uiso 1 1 calc R . . . .
C00Y C 0.0078(3) 0.72471(19) 0.45011(7) 0.0866(8) Uani 1 1 d . . . . .
H00Y H 0.0111 0.7620 0.4667 0.104 Uiso 1 1 calc R . . . .
C00Z C -0.0004(3) 0.6139(2) 0.40132(7) 0.0929(9) Uani 1 1 d . . . . .
H00Z H -0.0040 0.5769 0.3847 0.111 Uiso 1 1 calc R . . . .
C010 C 0.1338(3) 0.5364(3) 0.2500 0.0864(11) Uani 1 2 d S T P . .
H010 H 0.0668 0.5590 0.2500 0.104 Uiso 1 2 calc RS T P . .
C011 C 0.2139(4) 0.3692(2) 0.49146(6) 0.1003(11) Uani 1 1 d . . . . .
H011 H 0.2277 0.3332 0.5079 0.120 Uiso 1 1 calc R . . . .
C012 C 0.7230(3) 0.3647(2) 0.47944(6) 0.0882(8) Uani 1 1 d . . . . .
H012 H 0.7168 0.3664 0.5001 0.106 Uiso 1 1 calc R . . . .
C013 C 0.5078(3) 0.07333(19) 0.45473(7) 0.0898(9) Uani 1 1 d . . . . .
H013 H 0.5405 0.0293 0.4659 0.108 Uiso 1 1 calc R . . . .
C014 C 0.7410(2) 0.3556(2) 0.41857(7) 0.0863(8) Uani 1 1 d . . . . .
H014 H 0.7487 0.3519 0.3979 0.104 Uiso 1 1 calc R . . . .
C015 C 0.4124(2) 0.2053(2) 0.42306(6) 0.0844(8) Uani 1 1 d . . . . .
H015 H 0.3787 0.2501 0.4125 0.101 Uiso 1 1 calc R . . . .
C016 C 0.8076(3) 0.4003(2) 0.46634(8) 0.0952(9) Uani 1 1 d . . . . .
H016 H 0.8589 0.4271 0.4778 0.114 Uiso 1 1 calc R . . . .
C017 C 0.4034(3) 0.0710(2) 0.45150(8) 0.0967(9) Uani 1 1 d . . . . .
H017 H 0.3649 0.0256 0.4602 0.116 Uiso 1 1 calc R . . . .
C018 C 0.2889(3) 0.3832(2) 0.46978(8) 0.0987(10) Uani 1 1 d . . . . .
H018 H 0.3532 0.3560 0.4716 0.118 Uiso 1 1 calc R . . . .
C019 C 0.8164(3) 0.3960(2) 0.43577(9) 0.0986(9) Uani 1 1 d . . . . .
H019 H 0.8740 0.4207 0.4265 0.118 Uiso 1 1 calc R . . . .
C01A C -0.0702(3) 0.7343(2) 0.42999(8) 0.0996(10) Uani 1 1 d . . . . .
H01A H -0.1206 0.7776 0.4330 0.120 Uiso 1 1 calc R . . . .
C01B C 0.3558(3) 0.1359(3) 0.43533(8) 0.0979(9) Uani 1 1 d . . . . .
H01B H 0.2846 0.1337 0.4325 0.118 Uiso 1 1 calc R . . . .
C01C C 0.7446(4) 0.3277(4) 0.2500 0.1055(16) Uani 1 2 d S T P . .
C01D C -0.0745(3) 0.6811(3) 0.40563(9) 0.1107(11) Uani 1 1 d . . . . .
H01D H -0.1269 0.6891 0.3916 0.133 Uiso 1 1 calc R . . . .
F01E F 0.4061(4) 0.2271(3) 0.2500 0.254(4) Uani 1 2 d S T P . .
F01F F 0.3802(6) 0.0830(3) 0.2500 0.231(3) Uani 1 2 d S T P . .
F01G F 0.5099(5) 0.1368(4) 0.27400(13) 0.270(3) Uani 1 1 d . . . . .
C01H C 0.7647(4) 0.2683(5) 0.22294(11) 0.178(3) Uani 1 1 d . . . . .
H01C H 0.7134 0.2220 0.2222 0.267 Uiso 1 1 calc GR . . . .
H01E H 0.8321 0.2420 0.2246 0.267 Uiso 1 1 calc GR . . . .
H01F H 0.7611 0.3034 0.2050 0.267 Uiso 1 1 calc GR . . . .
B01I B 0.4438(10) 0.1492(6) 0.2500 0.175(5) Uani 1 2 d S T P . .
C01J C 0.8150(6) 0.4062(7) 0.2500 0.230(6) Uani 1 2 d S T P . .
H01G H 0.8264 0.4256 0.2702 0.345 Uiso 0.5 1 calc GR . . A -1
H01H H 0.7843 0.4537 0.2387 0.345 Uiso 0.5 1 calc GR . . A -1
H01I H 0.8799 0.3899 0.2411 0.345 Uiso 0.5 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C004 1.391(2) 6_556 ?
N001 C004 1.391(2) . ?
N001 C009 1.386(4) . ?
N002 C008 1.423(3) . ?
N002 C00C 1.421(3) . ?
N002 C00F 1.416(3) . ?
N003 C007 1.404(3) . ?
N003 C00D 1.428(3) . ?
N003 C00G 1.414(3) . ?
C004 C005 1.447(3) . ?
C004 C00I 1.374(4) . ?
C005 C006 1.497(3) . ?
C005 C00E 1.343(3) . ?
C006 C00H 1.384(3) . ?
C006 C00Q 1.391(4) . ?
C007 C00J 1.394(3) . ?
C007 C00T 1.376(4) . ?
C008 C00O 1.389(4) . ?
C008 C015 1.368(4) . ?
C009 C00B 1.412(3) . ?
C009 C00B 1.412(3) 6_556 ?
C00A C00E 1.493(3) . ?
C00A C00L 1.384(3) . ?
C00A C00W 1.376(4) . ?
C00B C00E 1.452(3) 6_556 ?
C00B C00S 1.381(4) . ?
C00C C00U 1.374(4) . ?
C00C C014 1.376(4) . ?
C00D C00N 1.388(4) . ?
C00D C00Z 1.355(4) . ?
C00E C00B 1.452(3) 6_556 ?
C00F C00K 1.378(4) . ?
C00F C00R 1.394(4) . ?
C00G C00P 1.379(4) . ?
C00G C00X 1.388(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.375(3) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.374(3) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.364(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00P 1.381(3) . ?
C00M C00I 1.374(3) 6_556 ?
C00M C01C 1.518(6) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.364(4) . ?
C00O H00O 0.9300 . ?
C00O C013 1.378(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.378(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.382(3) . ?
C00T H00T 0.9300 . ?
C00T C018 1.389(4) . ?
C00U H00U 0.9300 . ?
C00U C012 1.372(4) . ?
C00V H00V 0.9300 . ?
C00V C011 1.344(5) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.378(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.359(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01D 1.405(5) . ?
C010 C00S 1.382(3) 6_556 ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C018 1.388(5) . ?
C012 H012 0.9300 . ?
C012 C016 1.351(5) . ?
C013 H013 0.9300 . ?
C013 C017 1.359(5) . ?
C014 H014 0.9300 . ?
C014 C019 1.383(5) . ?
C015 H015 0.9300 . ?
C015 C01B 1.385(5) . ?
C016 H016 0.9300 . ?
C016 C019 1.374(5) . ?
C017 H017 0.9300 . ?
C017 C01B 1.360(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01D 1.352(5) . ?
C01B H01B 0.9300 . ?
C01C C01H 1.526(6) 6_556 ?
C01C C01H 1.526(6) . ?
C01C C01J 1.489(11) . ?
C01D H01D 0.9300 . ?
F01E B01I 1.265(10) . ?
F01F B01I 1.291(12) . ?
F01G B01I 1.385(8) . ?
C01H H01C 0.9600 . ?
C01H H01E 0.9600 . ?
C01H H01F 0.9600 . ?
B01I F01G 1.385(8) 6_556 ?
C01J H01G 0.9600 . ?
C01J H01H 0.9600 . ?
C01J 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
C004 N001 C004 118.3(3) . 6_556 ?
C009 N001 C004 120.85(14) . . ?
C009 N001 C004 120.85(14) . 6_556 ?
C008 N002 C00C 119.77(19) . . ?
C00F N002 C008 118.7(2) . . ?
C00F N002 C00C 120.6(2) . . ?
C007 N003 C00D 119.63(18) . . ?
C007 N003 C00G 120.8(2) . . ?
C00G N003 C00D 119.07(19) . . ?
N001 C004 C005 119.0(2) . . ?
C00I C004 N001 119.6(2) . . ?
C00I C004 C005 121.4(2) . . ?
C004 C005 C006 118.0(2) . . ?
C00E C005 C004 120.89(19) . . ?
C00E C005 C006 121.1(2) . . ?
C00H C006 C005 122.9(2) . . ?
C00H C006 C00Q 118.0(2) . . ?
C00Q C006 C005 118.9(2) . . ?
C00J C007 N003 120.8(2) . . ?
C00T C007 N003 120.8(2) . . ?
C00T C007 C00J 118.4(2) . . ?
C00O C008 N002 119.8(2) . . ?
C015 C008 N002 121.5(2) . . ?
C015 C008 C00O 118.8(3) . . ?
N001 C009 C00B 120.19(15) . . ?
N001 C009 C00B 120.19(15) . 6_556 ?
C00B C009 C00B 119.6(3) . 6_556 ?
C00L C00A C00E 120.8(2) . . ?
C00W C00A C00E 121.0(2) . . ?
C00W C00A C00L 118.1(2) . . ?
C009 C00B C00E 119.0(2) . 6_556 ?
C00S C00B C009 119.1(2) . . ?
C00S C00B C00E 121.8(2) . 6_556 ?
C00U C00C N002 122.0(3) . . ?
C00U C00C C014 118.7(3) . . ?
C014 C00C N002 119.3(2) . . ?
C00N C00D N003 119.6(2) . . ?
C00Z C00D N003 121.0(2) . . ?
C00Z C00D C00N 119.4(3) . . ?
C005 C00E C00A 120.97(19) . . ?
C005 C00E C00B 119.79(19) . 6_556 ?
C00B C00E C00A 119.2(2) 6_556 . ?
C00K C00F N002 122.1(2) . . ?
C00K C00F C00R 118.6(2) . . ?
C00R C00F N002 119.2(2) . . ?
C00P C00G N003 120.4(2) . . ?
C00P C00G C00X 118.9(2) . . ?
C00X C00G N003 120.7(2) . . ?
C006 C00H H00H 119.5 . . ?
C00K C00H C006 121.1(2) . . ?
C00K C00H H00H 119.5 . . ?
C004 C00I H00I 118.5 . . ?
C00M C00I C004 123.0(2) . . ?
C00M C00I H00I 118.5 . . ?
C007 C00J H00J 119.7 . . ?
C00V C00J C007 120.7(3) . . ?
C00V C00J H00J 119.7 . . ?
C00F C00K H00K 119.6 . . ?
C00H C00K C00F 120.9(2) . . ?
C00H C00K H00K 119.6 . . ?
C00A C00L H00L 119.3 . . ?
C00P C00L C00A 121.4(2) . . ?
C00P C00L H00L 119.3 . . ?
C00I C00M C00I 116.3(3) 6_556 . ?
C00I C00M C01C 121.87(17) 6_556 . ?
C00I C00M C01C 121.86(17) . . ?
C00D C00N H00N 119.8 . . ?
C00Y C00N C00D 120.5(3) . . ?
C00Y C00N H00N 119.8 . . ?
C008 C00O H00O 120.2 . . ?
C013 C00O C008 119.6(3) . . ?
C013 C00O H00O 120.2 . . ?
C00G C00P C00L 119.9(2) . . ?
C00G C00P H00P 120.0 . . ?
C00L C00P H00P 120.0 . . ?
C006 C00Q H00Q 119.5 . . ?
C00R C00Q C006 121.0(2) . . ?
C00R C00Q H00Q 119.5 . . ?
C00F C00R H00R 119.9 . . ?
C00Q C00R C00F 120.2(2) . . ?
C00Q C00R H00R 119.9 . . ?
C00B C00S H00S 119.3 . . ?
C00B C00S C010 121.3(2) . . ?
C010 C00S H00S 119.3 . . ?
C007 C00T H00T 120.0 . . ?
C007 C00T C018 120.0(3) . . ?
C018 C00T H00T 120.0 . . ?
C00C C00U H00U 119.6 . . ?
C012 C00U C00C 120.8(3) . . ?
C012 C00U H00U 119.6 . . ?
C00J C00V H00V 119.3 . . ?
C011 C00V C00J 121.4(3) . . ?
C011 C00V H00V 119.3 . . ?
C00A C00W H00W 119.5 . . ?
C00A C00W C00X 121.1(2) . . ?
C00X C00W H00W 119.5 . . ?
C00G C00X H00X 119.8 . . ?
C00W C00X C00G 120.5(2) . . ?
C00W C00X H00X 119.8 . . ?
C00N C00Y H00Y 119.9 . . ?
C01A C00Y C00N 120.2(3) . . ?
C01A C00Y H00Y 119.9 . . ?
C00D C00Z H00Z 120.4 . . ?
C00D C00Z C01D 119.3(3) . . ?
C01D C00Z H00Z 120.4 . . ?
C00S C010 C00S 119.6(4) 6_556 . ?
C00S C010 H010 120.2 . . ?
C00S C010 H010 120.2 6_556 . ?
C00V C011 H011 120.4 . . ?
C00V C011 C018 119.2(3) . . ?
C018 C011 H011 120.4 . . ?
C00U C012 H012 119.5 . . ?
C016 C012 C00U 121.1(3) . . ?
C016 C012 H012 119.5 . . ?
C00O C013 H013 119.4 . . ?
C017 C013 C00O 121.3(3) . . ?
C017 C013 H013 119.4 . . ?
C00C C014 H014 120.2 . . ?
C00C C014 C019 119.6(3) . . ?
C019 C014 H014 120.2 . . ?
C008 C015 H015 119.8 . . ?
C008 C015 C01B 120.4(3) . . ?
C01B C015 H015 119.8 . . ?
C012 C016 H016 120.6 . . ?
C012 C016 C019 118.7(3) . . ?
C019 C016 H016 120.6 . . ?
C013 C017 H017 120.4 . . ?
C013 C017 C01B 119.2(3) . . ?
C01B C017 H017 120.4 . . ?
C00T C018 C011 120.3(3) . . ?
C00T C018 H018 119.9 . . ?
C011 C018 H018 119.9 . . ?
C014 C019 H019 119.5 . . ?
C016 C019 C014 121.1(3) . . ?
C016 C019 H019 119.5 . . ?
C00Y C01A H01A 119.9 . . ?
C01D C01A C00Y 120.2(3) . . ?
C01D C01A H01A 119.9 . . ?
C015 C01B H01B 119.7 . . ?
C017 C01B C015 120.7(3) . . ?
C017 C01B H01B 119.7 . . ?
C00M C01C C01H 110.5(3) . 6_556 ?
C00M C01C C01H 110.5(3) . . ?
C01H C01C C01H 105.0(6) 6_556 . ?
C01J C01C C00M 108.9(5) . . ?
C01J C01C C01H 111.0(5) . . ?
C01J C01C C01H 111.0(5) . 6_556 ?
C00Z C01D H01D 119.8 . . ?
C01A C01D C00Z 120.4(3) . . ?
C01A C01D H01D 119.8 . . ?
C01C C01H H01C 109.5 . . ?
C01C C01H H01E 109.5 . . ?
C01C C01H H01F 109.5 . . ?
H01C C01H H01E 109.5 . . ?
H01C C01H H01F 109.5 . . ?
H01E C01H H01F 109.5 . . ?
F01E B01I F01F 117.7(11) . . ?
F01E B01I F01G 111.2(6) . 6_556 ?
F01E B01I F01G 111.2(6) . . ?
F01F B01I F01G 106.8(6) . 6_556 ?
F01F B01I F01G 106.8(6) . . ?
F01G B01I F01G 101.7(10) . 6_556 ?
C01C C01J H01G 109.5 . . ?
C01C C01J H01H 109.5 . . ?
C01C C01J H01I 109.5 . . ?
H01G C01J H01H 109.5 . . ?
H01G C01J H01I 109.5 . . ?
H01H C01J H01I 109.5 . . ?

_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 0.000 -0.436 0.250 1167.6 240.2 ?
2 0.000 -0.091 0.750 1167.6 240.2 ?
3 0.444 0.250 0.000 12.2 0.0 ?
4 0.444 0.250 0.500 12.2 0.0 ?
5 0.556 0.750 0.000 12.2 0.0 ?
6 0.556 0.750 0.500 12.2 0.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-01-08
_olex2_submission_special_instructions 'No special instructions were received'
