# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_23_b3c
_database_code_depnum_ccdc_archive 'CCDC 1976103'
loop_
_audit_author_name
_audit_author_address
Wu
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 N3'
_chemical_formula_sum            'C28 H19 N3'
_chemical_formula_weight         397.46
_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'
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      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                   9.10690(10)
_cell_length_b                   23.4059(3)
_cell_length_c                   9.80850(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.0980(10)
_cell_angle_gamma                90
_cell_volume                     2051.63(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8083
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.1800
_cell_measurement_theta_min      3.8080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -15.00   0.50    0.50    --    0.00 -72.00  60.00  142
  2  ω     -5.00  77.00   0.50    0.50    --    5.00  19.00-180.00  164
  3  ω   -119.00 -93.00   0.50    0.50    --  -98.80 -38.00  90.00   52
  4  ω   -113.00 -61.00   0.50    0.50    --  -98.80  72.00  90.00  104
  5  ω   -182.00 -88.00   0.50    0.50    --  -98.80 -38.00 120.00  188
  6  ω   -173.00 -86.00   0.50    0.50    --  -98.80 -57.00  30.00  174
  7  ω   -108.00 -21.00   0.50    0.50    --  -98.80  57.00 -30.00  174
  8  ω   -146.00 -86.00   0.50    0.50    --  -98.80 -72.00   0.00  120
  9  ω   -103.00 -42.00   0.50    0.50    --  -98.80  57.00 150.00  122
 10  ω   -113.00 -12.00   0.50    0.50    --  -98.80  38.00-180.00  202
 11  ω   -181.00-144.00   0.50    0.50    --  -98.80 -38.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038404000
_diffrn_orient_matrix_UB_12      0.0016560000
_diffrn_orient_matrix_UB_13      -0.1563059000
_diffrn_orient_matrix_UB_21      -0.0929468000
_diffrn_orient_matrix_UB_22      -0.0553550000
_diffrn_orient_matrix_UB_23      -0.0218877000
_diffrn_orient_matrix_UB_31      -0.1450902000
_diffrn_orient_matrix_UB_32      0.0355820000
_diffrn_orient_matrix_UB_33      -0.0266886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3470
_reflns_number_total             3665
_reflns_odcompleteness_completeness 99.95
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         0.190
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.081
_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)+(0.0467P)²+0.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V)
;
_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
N001 N 0.35775(11) 0.71822(4) 0.64585(10) 0.0258(2) Uani 1 1 d . . . . .
N002 N 0.20351(11) 0.40199(4) 0.38568(11) 0.0326(2) Uani 1 1 d . . . . .
N003 N 0.21452(13) 0.45649(4) 0.63940(11) 0.0351(3) Uani 1 1 d . . . . .
C004 C 0.34506(12) 0.66089(5) 0.60837(11) 0.0243(2) Uani 1 1 d . . . . .
C005 C 0.22508(12) 0.63639(5) 0.66005(11) 0.0240(2) Uani 1 1 d . . . . .
C006 C 0.46395(13) 0.75724(5) 0.60947(11) 0.0257(2) Uani 1 1 d . . . . .
C007 C 0.18892(12) 0.57921(5) 0.63273(11) 0.0247(2) Uani 1 1 d . . . . .
H007 H 0.112208 0.562287 0.668751 0.030 Uiso 1 1 calc R . . . .
C008 C 0.16134(12) 0.68157(5) 0.73086(11) 0.0250(2) Uani 1 1 d . . . . .
C009 C 0.24467(12) 0.73129(5) 0.71863(11) 0.0258(2) Uani 1 1 d . . . . .
C00A C 0.42515(12) 0.62970(5) 0.52621(11) 0.0261(2) Uani 1 1 d . . . . .
H00A H 0.503315 0.646261 0.491630 0.031 Uiso 1 1 calc R . . . .
C00B C 0.26836(12) 0.54757(5) 0.55116(11) 0.0249(2) Uani 1 1 d . . . . .
C00C C 0.23257(12) 0.48616(5) 0.52665(12) 0.0258(2) Uani 1 1 d . . . . .
C00D C 0.22014(12) 0.45887(5) 0.39657(12) 0.0260(2) Uani 1 1 d . . . . .
C00E C 0.38495(12) 0.57347(5) 0.49769(12) 0.0261(2) Uani 1 1 d . . . . .
H00E H 0.436099 0.552156 0.441786 0.031 Uiso 1 1 calc R . . . .
C00F C 0.61560(13) 0.74471(5) 0.64265(12) 0.0293(3) Uani 1 1 d . . . . .
H00F H 0.648491 0.711691 0.691925 0.035 Uiso 1 1 calc R . . . .
C00G C 0.04455(13) 0.68359(5) 0.80495(11) 0.0292(3) Uani 1 1 d . . . . .
H00G H -0.011981 0.651192 0.813815 0.035 Uiso 1 1 calc R . . . .
C00H C 0.21912(13) 0.48955(5) 0.26356(12) 0.0297(3) Uani 1 1 d . . . . .
C00I C 0.21427(14) 0.78309(5) 0.77745(12) 0.0302(3) Uani 1 1 d . . . . .
H00I H 0.269287 0.815827 0.767938 0.036 Uiso 1 1 calc R . . . .
C00J C 0.41502(14) 0.80727(5) 0.53875(12) 0.0305(3) Uani 1 1 d . . . . .
H00J H 0.313495 0.815914 0.517857 0.037 Uiso 1 1 calc R . . . .
C00K C 0.01496(14) 0.73489(6) 0.86479(12) 0.0338(3) Uani 1 1 d . . . . .
H00K H -0.061697 0.736820 0.915045 0.041 Uiso 1 1 calc R . . . .
C00L C 0.71774(14) 0.78182(5) 0.60174(13) 0.0329(3) Uani 1 1 d . . . . .
H00L H 0.819388 0.773411 0.622990 0.040 Uiso 1 1 calc R . . . .
C00M C 0.51824(15) 0.84412(5) 0.49963(14) 0.0370(3) Uani 1 1 d . . . . .
H00M H 0.485820 0.877762 0.452918 0.044 Uiso 1 1 calc R . . . .
C00N C 0.19101(14) 0.37328(5) 0.50025(14) 0.0355(3) Uani 1 1 d . . . . .
H00N H 0.181335 0.333730 0.495900 0.043 Uiso 1 1 calc R . . . .
C00O C 0.66941(15) 0.83130(5) 0.52950(13) 0.0364(3) Uani 1 1 d . . . . .
H00O H 0.738169 0.855797 0.501194 0.044 Uiso 1 1 calc R . . . .
C00P C 0.09874(14) 0.78371(5) 0.85059(12) 0.0340(3) Uani 1 1 d . . . . .
H00P H 0.076232 0.817633 0.891495 0.041 Uiso 1 1 calc R . . . .
C00Q C 0.19202(15) 0.40036(5) 0.62415(14) 0.0378(3) Uani 1 1 d . . . . .
H00Q H 0.176540 0.378950 0.700010 0.045 Uiso 1 1 calc R . . . .
C00R C 0.13322(15) 0.53851(6) 0.22928(13) 0.0383(3) Uani 1 1 d . . . . .
H00R H 0.078786 0.553450 0.292068 0.046 Uiso 1 1 calc R . . . .
C00S C 0.29956(18) 0.46771(6) 0.16856(14) 0.0453(3) Uani 1 1 d . . . . .
H00S H 0.357325 0.434997 0.190124 0.054 Uiso 1 1 calc R . . . .
C00T C 0.12818(18) 0.56514(7) 0.10247(15) 0.0502(4) Uani 1 1 d . . . . .
H00T H 0.070469 0.597827 0.080245 0.060 Uiso 1 1 calc R . . . .
C00U C 0.2090(2) 0.54311(7) 0.00894(15) 0.0573(4) Uani 1 1 d . . . . .
H00U H 0.206028 0.561055 -0.076142 0.069 Uiso 1 1 calc R . . . .
C00V C 0.2940(2) 0.49455(7) 0.04169(16) 0.0595(5) Uani 1 1 d . . . . .
H00V H 0.347874 0.479708 -0.021645 0.071 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
N001 C004 1.3903(14) . ?
N001 C006 1.4247(14) . ?
N001 C009 1.3952(14) . ?
N002 C00D 1.3418(15) . ?
N002 C00N 1.3329(17) . ?
N003 C00C 1.3425(15) . ?
N003 C00Q 1.3338(16) . ?
C004 C005 1.4117(15) . ?
C004 C00A 1.3931(15) . ?
C005 C007 1.3919(16) . ?
C005 C008 1.4467(15) . ?
C006 C00F 1.3879(16) . ?
C006 C00J 1.3899(16) . ?
C007 C00B 1.3909(15) . ?
C008 C009 1.4070(16) . ?
C008 C00G 1.3997(16) . ?
C009 C00I 1.3931(16) . ?
C00A C00E 1.3802(16) . ?
C00B C00C 1.4833(15) . ?
C00B C00E 1.4086(16) . ?
C00C C00D 1.4117(16) . ?
C00D C00H 1.4876(16) . ?
C00F C00L 1.3873(17) . ?
C00G C00K 1.3855(17) . ?
C00H C00R 1.3918(18) . ?
C00H C00S 1.3889(18) . ?
C00I C00P 1.3829(18) . ?
C00J C00M 1.3834(17) . ?
C00K C00P 1.3958(18) . ?
C00L C00O 1.3844(18) . ?
C00M C00O 1.3842(19) . ?
C00N C00Q 1.3691(19) . ?
C00R C00T 1.3841(19) . ?
C00S C00V 1.386(2) . ?
C00T C00U 1.382(2) . ?
C00U C00V 1.378(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C004 N001 C006 125.34(9) . . ?
C004 N001 C009 108.36(9) . . ?
C009 N001 C006 126.24(9) . . ?
C00N N002 C00D 117.37(11) . . ?
C00Q N003 C00C 117.24(11) . . ?
N001 C004 C005 109.14(9) . . ?
N001 C004 C00A 129.25(10) . . ?
C00A C004 C005 121.50(10) . . ?
C004 C005 C008 106.57(9) . . ?
C007 C005 C004 119.49(10) . . ?
C007 C005 C008 133.90(10) . . ?
C00F C006 N001 119.91(10) . . ?
C00F C006 C00J 120.27(11) . . ?
C00J C006 N001 119.81(10) . . ?
C00B C007 C005 119.52(10) . . ?
C009 C008 C005 106.91(9) . . ?
C00G C008 C005 133.56(11) . . ?
C00G C008 C009 119.51(10) . . ?
N001 C009 C008 109.00(9) . . ?
C00I C009 N001 128.89(11) . . ?
C00I C009 C008 122.07(10) . . ?
C00E C00A C004 117.97(10) . . ?
C007 C00B C00C 119.13(10) . . ?
C007 C00B C00E 119.86(10) . . ?
C00E C00B C00C 120.97(10) . . ?
N003 C00C C00B 115.19(10) . . ?
N003 C00C C00D 120.61(10) . . ?
C00D C00C C00B 124.19(10) . . ?
N002 C00D C00C 120.60(10) . . ?
N002 C00D C00H 115.31(10) . . ?
C00C C00D C00H 124.06(10) . . ?
C00A C00E C00B 121.63(10) . . ?
C00L C00F C006 119.48(11) . . ?
C00K C00G C008 118.58(11) . . ?
C00R C00H C00D 121.18(11) . . ?
C00S C00H C00D 119.72(11) . . ?
C00S C00H C00R 119.04(12) . . ?
C00P C00I C009 117.11(11) . . ?
C00M C00J C006 119.61(11) . . ?
C00G C00K C00P 120.84(11) . . ?
C00O C00L C00F 120.46(12) . . ?
C00J C00M C00O 120.48(11) . . ?
N002 C00N C00Q 121.86(11) . . ?
C00M C00O C00L 119.67(11) . . ?
C00I C00P C00K 121.88(11) . . ?
N003 C00Q C00N 122.02(12) . . ?
C00T C00R C00H 120.52(13) . . ?
C00V C00S C00H 120.17(14) . . ?
C00U C00T C00R 119.92(15) . . ?
C00V C00U C00T 120.01(14) . . ?
C00U C00V C00S 120.34(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1976104'
loop_
_audit_author_name
_audit_author_address
Wu
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H19 N3'
_chemical_formula_sum            'C28 H19 N3'
_chemical_formula_weight         397.46
_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'
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      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                   9.8929(2)
_cell_length_b                   13.4587(4)
_cell_length_c                   15.4233(5)
_cell_angle_alpha                69.319(3)
_cell_angle_beta                 88.055(2)
_cell_angle_gamma                88.148(2)
_cell_volume                     1919.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13916
_cell_measurement_temperature    109.99(15)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      3.0920
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18754
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.99(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  13.00   0.50    0.50    --    0.00 -57.00  30.00  204
  2  ω    -43.00 -17.00   0.50    0.50    --    0.00 -57.00 -60.00   52
  3  ω    -88.00  13.00   0.50    0.50    --    0.00 -57.00-180.00  202
  4  ω      0.00  49.00   0.50    0.50    --    0.00  57.00   0.00   98
  5  ω    -81.00 -27.00   0.50    0.50    --    0.00 -19.00  90.00  108
  6  ω   -113.00 -57.00   0.50    0.50    --  -98.80  72.00 -90.00  112
  7  ω    -64.00 -15.00   0.50    0.50    --  -98.80  72.00  90.00   98
  8  ω    -95.00 -16.00   0.50    0.50    --  -98.80  72.00   0.00  158
  9  ω   -111.00 -21.00   0.50    0.50    --  -98.80  19.00 -90.00  180
 10  ω    -90.00  -9.00   0.50    0.50    --  -98.80  38.00 120.00  162
 11  ω   -110.00 -32.00   0.50    0.50    --  -98.80  72.00  60.00  156
 12  ω    -95.00 -65.00   0.50    0.50    --  -98.80  72.00-120.00   60
 13  ω   -105.00 -80.00   0.50    0.50    --  -98.80  72.00  90.00   50
 14  ω   -109.00 -64.00   0.50    0.50    --  -98.80  72.00 120.00   90
 15  ω   -101.00 -12.00   0.50    0.50    --  -98.80  72.00 150.00  178
 16  ω    -69.00  -9.00   0.50    0.50    --  -98.80  19.00   0.00  120
 17  ω   -113.00  -9.00   0.50    0.50    --  -98.80  57.00   0.00  208
 18  ω   -104.00 -78.00   0.50    0.50    --  -98.80  72.00 -60.00   52
 19  ω   -113.00 -72.00   0.50    0.50    --  -98.80  19.00   0.00   82
 20  ω   -110.00 -71.00   0.50    0.50    --  -98.80  72.00 -30.00   78
 21  ω    -88.00 -43.00   0.50    0.50    --  -98.80  72.00-180.00   90
 22  ω    -91.00 -38.00   0.50    0.50    --  -98.80  72.00-150.00  106
 23  ω   -104.00 -79.00   0.50    0.50    --  -98.80  72.00  30.00   50
 24  ω   -188.00 -10.00   0.50    0.50    --  -98.80   0.00 -60.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078754000
_diffrn_orient_matrix_UB_12      0.0155120000
_diffrn_orient_matrix_UB_13      -0.1035733000
_diffrn_orient_matrix_UB_21      0.0088571000
_diffrn_orient_matrix_UB_22      -0.1212871000
_diffrn_orient_matrix_UB_23      0.0243502000
_diffrn_orient_matrix_UB_31      -0.1553988000
_diffrn_orient_matrix_UB_32      -0.0050305000
_diffrn_orient_matrix_UB_33      0.0092176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6261
_reflns_number_total             6740
_reflns_odcompleteness_completeness 98.25
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         0.216
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.051
_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)+(0.0596P)²+0.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q)
;
_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
N001 N 0.89180(9) 0.74779(7) 0.42239(6) 0.01797(19) Uani 1 1 d . . . . .
N002 N 0.77009(8) 0.65258(7) 0.77130(6) 0.01671(19) Uani 1 1 d . . . . .
N003 N 0.74862(9) 0.94152(7) 0.37145(6) 0.01882(19) Uani 1 1 d . . . . .
N004 N 0.40208(9) 0.74570(7) 0.42450(6) 0.01889(19) Uani 1 1 d . . . . .
N005 N 1.26475(8) 0.66320(7) 0.76648(6) 0.01649(19) Uani 1 1 d . . . . .
N006 N 0.24052(9) 0.92955(7) 0.38538(6) 0.01910(19) Uani 1 1 d . . . . .
C007 C 0.77903(10) 0.66757(8) 0.85758(7) 0.0162(2) Uani 1 1 d . . . . .
C008 C 1.27906(10) 0.68503(8) 0.84941(7) 0.0161(2) Uani 1 1 d . . . . .
C009 C 0.79488(10) 0.57998(8) 0.65798(7) 0.0157(2) Uani 1 1 d . . . . .
C00A C 1.17603(10) 0.71621(8) 0.69516(7) 0.0154(2) Uani 1 1 d . . . . .
C00B C 0.68810(10) 0.65988(8) 0.63223(7) 0.0156(2) Uani 1 1 d . . . . .
C00C C 0.84318(10) 0.57730(8) 0.74368(7) 0.0157(2) Uani 1 1 d . . . . .
C00D C 1.33077(10) 0.58137(8) 0.74447(7) 0.0161(2) Uani 1 1 d . . . . .
C00E C 1.29729(10) 0.78884(8) 0.84538(7) 0.0180(2) Uani 1 1 d . . . . .
H00E H 1.302648 0.843834 0.788301 0.022 Uiso 1 1 calc R . . . .
C00F C 1.28411(10) 0.58171(8) 0.65907(7) 0.0165(2) Uani 1 1 d . . . . .
C00G C 1.00181(10) 0.83350(8) 0.61105(7) 0.0169(2) Uani 1 1 d . . . . .
H00G H 0.941000 0.889722 0.604373 0.020 Uiso 1 1 calc R . . . .
C00H C 1.18338(10) 0.66634(8) 0.62834(7) 0.0158(2) Uani 1 1 d . . . . .
C00I C 1.27307(10) 0.60250(8) 0.93531(7) 0.0185(2) Uani 1 1 d . . . . .
H00I H 1.260811 0.533106 0.938368 0.022 Uiso 1 1 calc R . . . .
C00J C 0.52873(10) 0.97806(8) 0.24928(7) 0.0183(2) Uani 1 1 d . . . . .
H00J H 0.526856 1.011480 0.292793 0.022 Uiso 1 1 calc R . . . .
C00K C 0.67679(10) 0.70399(8) 0.70283(7) 0.0159(2) Uani 1 1 d . . . . .
C00L C 0.90956(10) 0.81598(8) 0.46701(7) 0.0159(2) Uani 1 1 d . . . . .
C00M C 0.72939(10) 0.87226(8) 0.32795(7) 0.0166(2) Uani 1 1 d . . . . .
C00N C 0.62802(10) 0.90114(8) 0.25338(7) 0.0165(2) Uani 1 1 d . . . . .
C00O C 1.30118(10) 0.72825(9) 1.01243(7) 0.0210(2) Uani 1 1 d . . . . .
H00O H 1.307398 0.742761 1.066790 0.025 Uiso 1 1 calc R . . . .
C00P C 0.41130(10) 0.80936(8) 0.47458(7) 0.0163(2) Uani 1 1 d . . . . .
C00Q C 1.30746(10) 0.81008(8) 0.92689(7) 0.0201(2) Uani 1 1 d . . . . .
H00Q H 1.318529 0.879512 0.924083 0.024 Uiso 1 1 calc R . . . .
C00R C 0.67004(11) 0.69015(8) 0.99144(7) 0.0206(2) Uani 1 1 d . . . . .
H00R H 0.591243 0.696439 1.023914 0.025 Uiso 1 1 calc R . . . .
C00S C 0.80323(10) 0.77628(8) 0.35458(7) 0.0180(2) Uani 1 1 d . . . . .
H00S H 0.789637 0.729936 0.323181 0.022 Uiso 1 1 calc R . . . .
C00T C 0.13311(10) 0.89604(8) 0.25947(7) 0.0188(2) Uani 1 1 d . . . . .
C00U C 0.58607(10) 0.78725(8) 0.69635(7) 0.0181(2) Uani 1 1 d . . . . .
H00U H 0.581725 0.818453 0.741438 0.022 Uiso 1 1 calc R . . . .
C00V C 0.94678(10) 0.50630(8) 0.78834(7) 0.0182(2) Uani 1 1 d . . . . .
H00V H 0.977311 0.503170 0.845635 0.022 Uiso 1 1 calc R . . . .
C00W C 0.66141(10) 0.67555(8) 0.90728(7) 0.0176(2) Uani 1 1 d . . . . .
H00W H 0.577247 0.671086 0.883980 0.021 Uiso 1 1 calc R . . . .
C00X C 0.83766(10) 0.91330(8) 0.43916(7) 0.0181(2) Uani 1 1 d . . . . .
H00X H 0.852978 0.960411 0.469524 0.022 Uiso 1 1 calc R . . . .
C00Y C 0.50737(10) 0.77635(8) 0.55145(7) 0.0160(2) Uani 1 1 d . . . . .
C00Z C 1.09724(10) 0.69975(8) 0.55361(7) 0.0160(2) Uani 1 1 d . . . . .
H00Z H 1.101018 0.666519 0.509940 0.019 Uiso 1 1 calc R . . . .
C010 C 1.08673(10) 0.80119(8) 0.68608(7) 0.0170(2) Uani 1 1 d . . . . .
H010 H 1.084140 0.835299 0.729109 0.020 Uiso 1 1 calc R . . . .
C011 C 1.28552(10) 0.62450(9) 1.01620(7) 0.0208(2) Uani 1 1 d . . . . .
H011 H 1.283359 0.569362 1.073299 0.025 Uiso 1 1 calc R . . . .
C012 C 0.90416(10) 0.67332(8) 0.89388(7) 0.0190(2) Uani 1 1 d . . . . .
H012 H 0.983151 0.668334 0.861068 0.023 Uiso 1 1 calc R . . . .
C013 C 0.33032(10) 0.90203(8) 0.45237(7) 0.0180(2) Uani 1 1 d . . . . .
H013 H 0.339969 0.946391 0.486195 0.022 Uiso 1 1 calc R . . . .
C014 C 0.50226(10) 0.82240(8) 0.62071(7) 0.0177(2) Uani 1 1 d . . . . .
H014 H 0.440920 0.877940 0.615486 0.021 Uiso 1 1 calc R . . . .
C015 C 0.60221(10) 0.69532(8) 0.55751(7) 0.0160(2) Uani 1 1 d . . . . .
H015 H 0.607902 0.665152 0.511726 0.019 Uiso 1 1 calc R . . . .
C016 C 1.00200(11) 0.44090(8) 0.74378(7) 0.0205(2) Uani 1 1 d . . . . .
H016 H 1.071303 0.393266 0.771948 0.025 Uiso 1 1 calc R . . . .
C017 C 1.00496(10) 0.78345(8) 0.54439(7) 0.0158(2) Uani 1 1 d . . . . .
C018 C 0.22968(10) 0.86474(8) 0.33652(7) 0.0178(2) Uani 1 1 d . . . . .
C019 C 0.85263(10) 0.51317(8) 0.61476(7) 0.0186(2) Uani 1 1 d . . . . .
H019 H 0.821526 0.514997 0.557973 0.022 Uiso 1 1 calc R . . . .
C01A C 0.31309(11) 0.77402(8) 0.35700(7) 0.0194(2) Uani 1 1 d . . . . .
H01A H 0.305934 0.731208 0.321499 0.023 Uiso 1 1 calc R . . . .
C01B C 0.91153(11) 0.68647(8) 0.97892(7) 0.0222(2) Uani 1 1 d . . . . .
H01B H 0.995521 0.689244 1.003191 0.027 Uiso 1 1 calc R . . . .
C01C C 0.95697(11) 0.44405(8) 0.65760(7) 0.0206(2) Uani 1 1 d . . . . .
H01C H 0.997211 0.399679 0.629191 0.025 Uiso 1 1 calc R . . . .
C01D C 0.43245(11) 1.00549(8) 0.18099(7) 0.0206(2) Uani 1 1 d . . . . .
H01D H 0.366897 1.057391 0.178763 0.025 Uiso 1 1 calc R . . . .
C01E C 1.33839(11) 0.50886(8) 0.62097(7) 0.0198(2) Uani 1 1 d . . . . .
H01E H 1.308570 0.508759 0.564463 0.024 Uiso 1 1 calc R . . . .
C01F C 0.79466(11) 0.69549(9) 1.02783(7) 0.0228(2) Uani 1 1 d . . . . .
H01F H 0.799710 0.705030 1.084472 0.027 Uiso 1 1 calc R . . . .
C01G C 1.43150(10) 0.50957(8) 0.79229(7) 0.0191(2) Uani 1 1 d . . . . .
H01G H 1.462964 0.510040 0.848277 0.023 Uiso 1 1 calc R . . . .
C01H C 1.43727(11) 0.43665(8) 0.66834(8) 0.0222(2) Uani 1 1 d . . . . .
H01H H 1.473590 0.387360 0.643806 0.027 Uiso 1 1 calc R . . . .
C01I C 0.62908(11) 0.85188(9) 0.18737(7) 0.0228(2) Uani 1 1 d . . . . .
H01I H 0.695123 0.800532 0.188960 0.027 Uiso 1 1 calc R . . . .
C01J C 1.48264(11) 0.43769(8) 0.75303(8) 0.0217(2) Uani 1 1 d . . . . .
H01J H 1.549083 0.388664 0.783849 0.026 Uiso 1 1 calc R . . . .
C01K C 0.53223(12) 0.87911(9) 0.11947(8) 0.0257(2) Uani 1 1 d . . . . .
H01K H 0.533526 0.845664 0.075987 0.031 Uiso 1 1 calc R . . . .
C01L C 0.10133(12) 0.82687(9) 0.21394(8) 0.0243(2) Uani 1 1 d . . . . .
H01L H 0.139885 0.758856 0.232908 0.029 Uiso 1 1 calc R . . . .
C01M C 0.43355(11) 0.95578(9) 0.11594(7) 0.0232(2) Uani 1 1 d . . . . .
H01M H 0.368630 0.973782 0.070402 0.028 Uiso 1 1 calc R . . . .
C01N C -0.04550(11) 0.95956(10) 0.11186(7) 0.0255(2) Uani 1 1 d . . . . .
H01N H -0.106303 0.980223 0.063674 0.031 Uiso 1 1 calc R . . . .
C01O C 0.01301(12) 0.85861(9) 0.14085(8) 0.0273(3) Uani 1 1 d . . . . .
H01O H -0.007113 0.811851 0.111077 0.033 Uiso 1 1 calc R . . . .
C01P C 0.07596(12) 0.99811(10) 0.22838(8) 0.0263(3) Uani 1 1 d . . . . .
H01P H 0.097465 1.045722 0.256960 0.032 Uiso 1 1 calc R . . . .
C01Q C -0.01258(12) 1.02957(10) 0.15535(8) 0.0294(3) Uani 1 1 d . . . . .
H01Q H -0.050103 1.097943 0.135412 0.035 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
N001 C00L 1.3458(13) . ?
N001 C00S 1.3288(13) . ?
N002 C007 1.4207(13) . ?
N002 C00C 1.4026(13) . ?
N002 C00K 1.3980(12) . ?
N003 C00M 1.3481(13) . ?
N003 C00X 1.3310(13) . ?
N004 C00P 1.3477(13) . ?
N004 C01A 1.3284(13) . ?
N005 C008 1.4222(13) . ?
N005 C00A 1.4000(12) . ?
N005 C00D 1.3991(13) . ?
N006 C013 1.3284(13) . ?
N006 C018 1.3475(13) . ?
C007 C00W 1.3937(14) . ?
C007 C012 1.3913(14) . ?
C008 C00E 1.3937(14) . ?
C008 C00I 1.3971(14) . ?
C009 C00B 1.4434(14) . ?
C009 C00C 1.4089(14) . ?
C009 C019 1.3941(14) . ?
C00A C00H 1.4136(14) . ?
C00A C010 1.3922(14) . ?
C00B C00K 1.4123(14) . ?
C00B C015 1.3891(14) . ?
C00C C00V 1.3992(14) . ?
C00D C00F 1.4088(14) . ?
C00D C01G 1.3982(14) . ?
C00E C00Q 1.3916(14) . ?
C00F C00H 1.4465(14) . ?
C00F C01E 1.3952(14) . ?
C00G C010 1.3861(14) . ?
C00G C017 1.4132(14) . ?
C00H C00Z 1.3903(14) . ?
C00I C011 1.3903(14) . ?
C00J C00N 1.3903(15) . ?
C00J C01D 1.3870(14) . ?
C00K C00U 1.3903(14) . ?
C00L C00X 1.4033(14) . ?
C00L C017 1.4790(14) . ?
C00M C00N 1.4889(14) . ?
C00M C00S 1.3984(15) . ?
C00N C01I 1.3971(14) . ?
C00O C00Q 1.3892(15) . ?
C00O C011 1.3904(15) . ?
C00P C00Y 1.4777(14) . ?
C00P C013 1.4024(14) . ?
C00R C00W 1.3853(14) . ?
C00R C01F 1.3861(15) . ?
C00T C018 1.4832(14) . ?
C00T C01L 1.3979(15) . ?
C00T C01P 1.3926(16) . ?
C00U C014 1.3867(14) . ?
C00V C016 1.3843(15) . ?
C00Y C014 1.4105(14) . ?
C00Y C015 1.3951(14) . ?
C00Z C017 1.3971(14) . ?
C012 C01B 1.3888(14) . ?
C016 C01C 1.4021(15) . ?
C018 C01A 1.3970(15) . ?
C019 C01C 1.3847(14) . ?
C01B C01F 1.3844(16) . ?
C01D C01M 1.3882(15) . ?
C01E C01H 1.3859(15) . ?
C01G C01J 1.3855(15) . ?
C01H C01J 1.4004(15) . ?
C01I C01K 1.3868(15) . ?
C01K C01M 1.3855(16) . ?
C01L C01O 1.3854(15) . ?
C01N C01O 1.3852(17) . ?
C01N C01Q 1.3875(17) . ?
C01P C01Q 1.3862(15) . ?

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
C00S N001 C00L 117.22(9) . . ?
C00C N002 C007 126.33(8) . . ?
C00K N002 C007 125.25(8) . . ?
C00K N002 C00C 108.16(8) . . ?
C00X N003 C00M 117.16(9) . . ?
C01A N004 C00P 117.21(9) . . ?
C00A N005 C008 125.70(8) . . ?
C00D N005 C008 126.02(8) . . ?
C00D N005 C00A 108.18(8) . . ?
C013 N006 C018 117.29(9) . . ?
C00W C007 N002 119.88(9) . . ?
C012 C007 N002 120.80(9) . . ?
C012 C007 C00W 119.31(9) . . ?
C00E C008 N005 120.19(9) . . ?
C00E C008 C00I 119.80(9) . . ?
C00I C008 N005 120.01(9) . . ?
C00C C009 C00B 107.09(9) . . ?
C019 C009 C00B 132.75(9) . . ?
C019 C009 C00C 120.16(9) . . ?
N005 C00A C00H 108.90(9) . . ?
C010 C00A N005 129.89(9) . . ?
C010 C00A C00H 121.16(9) . . ?
C00K C00B C009 106.90(9) . . ?
C015 C00B C009 133.12(9) . . ?
C015 C00B C00K 119.97(9) . . ?
N002 C00C C009 108.88(9) . . ?
C00V C00C N002 129.93(9) . . ?
C00V C00C C009 121.19(9) . . ?
N005 C00D C00F 109.10(9) . . ?
C01G C00D N005 129.44(9) . . ?
C01G C00D C00F 121.41(9) . . ?
C00Q C00E C008 119.91(9) . . ?
C00D C00F C00H 106.94(9) . . ?
C01E C00F C00D 119.79(9) . . ?
C01E C00F C00H 133.26(10) . . ?
C010 C00G C017 121.90(9) . . ?
C00A C00H C00F 106.85(9) . . ?
C00Z C00H C00A 119.92(9) . . ?
C00Z C00H C00F 133.16(9) . . ?
C011 C00I C008 119.75(9) . . ?
C01D C00J C00N 120.71(10) . . ?
N002 C00K C00B 108.96(9) . . ?
C00U C00K N002 129.97(9) . . ?
C00U C00K C00B 121.05(9) . . ?
N001 C00L C00X 119.42(9) . . ?
N001 C00L C017 117.54(9) . . ?
C00X C00L C017 123.03(9) . . ?
N003 C00M C00N 118.08(9) . . ?
N003 C00M C00S 119.46(9) . . ?
C00S C00M C00N 122.46(9) . . ?
C00J C00N C00M 119.70(9) . . ?
C00J C00N C01I 118.76(9) . . ?
C01I C00N C00M 121.54(9) . . ?
C00Q C00O C011 119.54(9) . . ?
N004 C00P C00Y 117.29(9) . . ?
N004 C00P C013 119.37(9) . . ?
C013 C00P C00Y 123.35(9) . . ?
C00O C00Q C00E 120.44(10) . . ?
C00W C00R C01F 120.81(10) . . ?
N001 C00S C00M 123.47(9) . . ?
C01L C00T C018 121.68(10) . . ?
C01P C00T C018 119.88(10) . . ?
C01P C00T C01L 118.39(10) . . ?
C014 C00U C00K 118.07(9) . . ?
C016 C00V C00C 117.30(9) . . ?
C00R C00W C007 119.92(9) . . ?
N003 C00X C00L 123.24(9) . . ?
C014 C00Y C00P 121.44(9) . . ?
C015 C00Y C00P 119.32(9) . . ?
C015 C00Y C014 119.20(9) . . ?
C00H C00Z C017 119.71(9) . . ?
C00G C010 C00A 118.06(9) . . ?
C00I C011 C00O 120.55(10) . . ?
C01B C012 C007 120.23(10) . . ?
N006 C013 C00P 123.22(9) . . ?
C00U C014 C00Y 121.89(9) . . ?
C00B C015 C00Y 119.71(9) . . ?
C00V C016 C01C 122.22(10) . . ?
C00G C017 C00L 121.12(9) . . ?
C00Z C017 C00G 119.21(9) . . ?
C00Z C017 C00L 119.64(9) . . ?
N006 C018 C00T 118.01(9) . . ?
N006 C018 C01A 119.43(9) . . ?
C01A C018 C00T 122.49(9) . . ?
C01C C019 C009 119.04(9) . . ?
N004 C01A C018 123.45(10) . . ?
C01F C01B C012 120.44(9) . . ?
C019 C01C C016 120.07(10) . . ?
C00J C01D C01M 120.25(10) . . ?
C01H C01E C00F 119.21(10) . . ?
C01B C01F C00R 119.28(10) . . ?
C01J C01G C00D 117.43(10) . . ?
C01E C01H C01J 120.19(10) . . ?
C01K C01I C00N 120.38(10) . . ?
C01G C01J C01H 121.96(10) . . ?
C01M C01K C01I 120.49(10) . . ?
C01O C01L C00T 120.68(11) . . ?
C01K C01M C01D 119.41(10) . . ?
C01O C01N C01Q 119.40(10) . . ?
C01N C01O C01L 120.39(11) . . ?
C01Q C01P C00T 120.79(11) . . ?
C01P C01Q C01N 120.32(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.715
