# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 2055132'
loop_
_audit_author_name
_audit_author_address
'Maoxing Yu'
;South China University of Technology
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_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         'C45 H30 N4 O'
_chemical_formula_sum            'C45 H30 N4 O'
_chemical_formula_weight         642.73
_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'
O O 0.0492 0.0322 '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                   10.27944(16)
_cell_length_b                   14.58551(17)
_cell_length_c                   21.6209(2)
_cell_angle_alpha                92.8736(9)
_cell_angle_beta                 98.7840(12)
_cell_angle_gamma                90.0587(11)
_cell_volume                     3199.47(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13558
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2700
_cell_measurement_theta_min      3.0400
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32285
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.874
_diffrn_reflns_theta_min         3.034
_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 0.983
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  88.00   0.50    1.05    --    0.00  72.00 120.00   50
  2  ω    -12.00  84.00   0.50    1.05    --    0.00  19.00-120.00  192
  3  ω     25.00  53.00   0.50    1.05    --    0.00  72.00   0.00   56
  4  ω    -29.00  11.00   0.50    1.05    --    0.00 -19.00-150.00   80
  5  ω      3.00  42.00   0.50    1.05    --    0.00  72.00 120.00   78
  6  ω    -89.00 -28.00   0.50    1.05    --    0.00 -57.00 -90.00  122
  7  ω    -15.00  13.00   0.50    1.05    --    0.00 -57.00 -90.00   56
  8  ω    -14.00  19.00   0.50    1.05    --    0.00  72.00   0.00   66
  9  ω    -99.00 -23.00   0.50    4.21    --  -98.80  72.00 150.00  152
 10  ω   -110.00 -84.00   0.50    4.21    --  -98.80  37.00 120.00   52
 11  ω   -111.00  -9.00   0.50    4.21    --  -98.80  57.00 150.00  204
 12  ω   -111.00 -21.00   0.50    4.21    --  -98.80  72.00  30.00  180
 13  ω   -104.00 -47.00   0.50    4.21    --  -98.80  72.00 -60.00  114
 14  ω    -53.00 -26.00   0.50    4.21    --  -98.80  72.00-120.00   54
 15  ω   -113.00 -79.00   0.50    4.21    --  -98.80  72.00 120.00   68
 16  ω   -106.00 -13.00   0.50    4.21    --  -98.80  19.00  30.00  186
 17  ω   -110.00 -47.00   0.50    4.21    --  -98.80  72.00   0.00  126
 18  ω    -71.00 -39.00   0.50    4.21    --  -98.80  72.00-150.00   64
 19  ω   -112.00 -14.00   0.50    4.21    --  -98.80  19.00 -60.00  196
 20  ω   -110.00 -85.00   0.50    4.21    --  -98.80  72.00-150.00   50
 21  ω   -112.00 -32.00   0.50    4.21    --  -98.80  72.00 -30.00  160
 22  ω   -110.00 -77.00   0.50    4.21    --  -98.80  72.00 -90.00   66
 23  ω    -91.00 -22.00   0.50    4.21    --  -98.80  72.00  60.00  138
 24  ω    -59.00 -18.00   0.50    4.21    --  -98.80  37.00 120.00   82
 25  ω   -112.00 -68.00   0.50    4.21    --  -98.80  72.00-120.00   88
 26  ω   -187.00 -99.50   0.50    4.21    --  -98.80   0.00  90.00  175
;
_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      -0.0091597000
_diffrn_orient_matrix_UB_12      -0.0707532000
_diffrn_orient_matrix_UB_13      -0.0558749000
_diffrn_orient_matrix_UB_21      0.0020630000
_diffrn_orient_matrix_UB_22      0.0784852000
_diffrn_orient_matrix_UB_23      -0.0449537000
_diffrn_orient_matrix_UB_31      0.1513600000
_diffrn_orient_matrix_UB_32      -0.0044238000
_diffrn_orient_matrix_UB_33      0.0082937000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10465
_reflns_number_total             12344
_reflns_odcompleteness_completeness 96.46
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 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         0.195
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.011
_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)+(0.0585P)²+1.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1198
_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:
 C00I(H00I), C00K(H00K), C00Q(H00Q), C00S(H00S), C00Z(H00Z), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01E(H01E), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S)
;
_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
O001 O 0.71974(11) 0.31904(7) 0.86956(5) 0.0394(3) Uani 1 1 d . . . . .
O002 O 0.21251(11) 0.22684(6) 0.86409(5) 0.0378(2) Uani 1 1 d . . . . .
N003 N 0.38924(12) 0.52173(8) 0.60104(6) 0.0313(3) Uani 1 1 d . . . . .
N004 N 0.19761(12) 0.57647(8) 0.53868(5) 0.0306(3) Uani 1 1 d . . . . .
N005 N 0.69134(12) -0.06970(8) 0.53435(6) 0.0314(3) Uani 1 1 d . . . . .
N006 N 0.80685(12) 0.05206(8) 0.49706(6) 0.0324(3) Uani 1 1 d . . . . .
N007 N 0.88206(12) -0.00443(8) 0.59704(6) 0.0319(3) Uani 1 1 d . . . . .
N008 N 0.31212(12) 0.44886(8) 0.50163(6) 0.0321(3) Uani 1 1 d . . . . .
N009 N 0.71790(14) 0.12805(8) 0.88361(6) 0.0372(3) Uani 1 1 d . . . . .
N00A N 0.19496(14) 0.41961(8) 0.87276(6) 0.0394(3) Uani 1 1 d . . . . .
C00B C 0.26893(14) 0.64684(9) 0.64175(6) 0.0296(3) Uani 1 1 d . . . . .
C00C C 0.28619(14) 0.57786(9) 0.59083(6) 0.0296(3) Uani 1 1 d . . . . .
C00D C 0.89135(15) 0.05108(9) 0.55054(7) 0.0307(3) Uani 1 1 d . . . . .
C00E C 0.39765(14) 0.45846(9) 0.55455(7) 0.0302(3) Uani 1 1 d . . . . .
C00F C 0.77924(14) -0.06280(9) 0.58661(7) 0.0300(3) Uani 1 1 d . . . . .
C00G C 0.51031(14) 0.39450(9) 0.56261(7) 0.0315(3) Uani 1 1 d . . . . .
C00H C 0.72681(14) -0.23704(9) 0.73574(7) 0.0303(3) Uani 1 1 d . . . . .
C00I C 0.84221(15) -0.11348(9) 0.69576(7) 0.0311(3) Uani 1 1 d . . . . .
H00I H 0.907855 -0.068583 0.702219 0.037 Uiso 1 1 calc R . . . .
C00J C 1.00458(15) 0.11629(9) 0.55838(7) 0.0317(3) Uani 1 1 d . . . . .
C00K C 0.34588(14) 0.64343(9) 0.70055(7) 0.0300(3) Uani 1 1 d . . . . .
H00K H 0.411413 0.599543 0.707246 0.036 Uiso 1 1 calc R . . . .
C00L C 0.76290(14) -0.12441(9) 0.63751(6) 0.0299(3) Uani 1 1 d . . . . .
C00M C 0.71669(15) -0.26233(9) 0.85052(7) 0.0326(3) Uani 1 1 d . . . . .
C00N C 0.20876(14) 0.83720(9) 0.79351(7) 0.0310(3) Uani 1 1 d . . . . .
C00O C 0.22773(14) 0.77148(9) 0.74047(7) 0.0300(3) Uani 1 1 d . . . . .
C00P C 0.19442(15) 0.70778(9) 0.86581(6) 0.0300(3) Uani 1 1 d . . . . .
C00Q C 0.32572(15) 0.70464(9) 0.74899(7) 0.0310(3) Uani 1 1 d . . . . .
H00Q H 0.378079 0.701412 0.787883 0.037 Uiso 1 1 calc R . . . .
C00R C 0.63412(15) 0.27964(10) 0.90403(7) 0.0330(3) Uani 1 1 d . . . . .
C00S C 0.82450(15) -0.16857(9) 0.74407(7) 0.0314(3) Uani 1 1 d . . . . .
H00S H 0.878203 -0.160054 0.782656 0.038 Uiso 1 1 calc R . . . .
C00T C 0.71127(14) -0.29736(9) 0.78802(7) 0.0313(3) Uani 1 1 d . . . . .
C00U C 0.13410(15) 0.27019(9) 0.90283(6) 0.0309(3) Uani 1 1 d . . . . .
C00V C 0.20483(14) 0.80774(9) 0.85427(7) 0.0308(3) Uani 1 1 d . . . . .
C00W C 0.61791(15) -0.01593(9) 0.43073(7) 0.0327(3) Uani 1 1 d . . . . .
C00X C 0.12325(15) 0.36621(9) 0.90780(6) 0.0311(3) Uani 1 1 d . . . . .
C00Y C 0.70972(14) -0.01076(9) 0.49065(7) 0.0309(3) Uani 1 1 d . . . . .
C00Z C 0.17329(16) 0.71446(10) 0.63249(7) 0.0340(3) Uani 1 1 d . . . . .
H00Z H 0.121919 0.718238 0.593396 0.041 Uiso 1 1 calc R . . . .
C010 C 0.27941(15) 0.28043(9) 0.82815(7) 0.0318(3) Uani 1 1 d . . . . .
C011 C 0.21492(14) 0.51058(9) 0.49516(7) 0.0306(3) Uani 1 1 d . . . . .
C012 C 0.78699(15) 0.26105(10) 0.83328(7) 0.0338(3) Uani 1 1 d . . . . .
C013 C 0.27071(15) 0.37649(9) 0.83098(6) 0.0320(3) Uani 1 1 d . . . . .
C014 C 0.12236(15) 0.50606(9) 0.43566(7) 0.0318(3) Uani 1 1 d . . . . .
C015 C 0.71100(15) -0.16145(9) 0.86582(7) 0.0316(3) Uani 1 1 d . . . . .
C016 C 0.78544(15) 0.16548(10) 0.83831(7) 0.0340(3) Uani 1 1 d . . . . .
C017 C 0.15409(15) 0.77619(9) 0.68113(7) 0.0339(3) Uani 1 1 d . . . . .
H017 H 0.090837 0.821550 0.673945 0.041 Uiso 1 1 calc R . . . .
C018 C 0.60109(16) -0.01644(10) 0.84830(7) 0.0348(3) Uani 1 1 d . . . . .
H018 H 0.528397 0.016302 0.830574 0.042 Uiso 1 1 calc R . . . .
C019 C 0.08348(16) 0.56153(9) 0.84104(7) 0.0337(3) Uani 1 1 d . . . . .
H019 H 0.011012 0.527551 0.821184 0.040 Uiso 1 1 calc R . . . .
C01A C 0.66696(15) -0.19350(10) 0.62857(7) 0.0341(3) Uani 1 1 d . . . . .
H01A H 0.613984 -0.202407 0.589823 0.041 Uiso 1 1 calc R . . . .
C01B C 0.18743(16) 0.51803(9) 0.87534(7) 0.0331(3) Uani 1 1 d . . . . .
C01C C 0.08691(15) 0.65605(9) 0.83611(7) 0.0322(3) Uani 1 1 d . . . . .
H01C H 0.016719 0.685030 0.812754 0.039 Uiso 1 1 calc R . . . .
C01D C 0.63086(15) 0.18480(10) 0.91185(7) 0.0333(3) Uani 1 1 d . . . . .
C01E C 0.02427(15) 0.57135(10) 0.42426(7) 0.0354(3) Uani 1 1 d . . . . .
H01E H 0.013714 0.616208 0.455161 0.043 Uiso 1 1 calc R . . . .
C01F C 0.70752(16) 0.02952(9) 0.88311(7) 0.0338(3) Uani 1 1 d . . . . .
C01G C 0.52790(16) 0.33058(9) 0.51428(8) 0.0362(3) Uani 1 1 d . . . . .
H01G H 0.468510 0.327863 0.477181 0.043 Uiso 1 1 calc R . . . .
C01H C 0.55172(16) 0.33776(10) 0.93101(7) 0.0368(3) Uani 1 1 d . . . . .
H01H H 0.554657 0.400402 0.925078 0.044 Uiso 1 1 calc R . . . .
C01I C 0.13596(16) 0.43827(10) 0.38897(7) 0.0368(3) Uani 1 1 d . . . . .
H01I H 0.200903 0.394061 0.396153 0.044 Uiso 1 1 calc R . . . .
C01J C 0.06542(16) 0.21524(9) 0.93641(7) 0.0356(3) Uani 1 1 d . . . . .
H01J H 0.073880 0.151809 0.932722 0.043 Uiso 1 1 calc R . . . .
C01K C 0.51982(15) -0.08315(10) 0.41926(7) 0.0360(3) Uani 1 1 d . . . . .
H01K H 0.509037 -0.123328 0.450198 0.043 Uiso 1 1 calc R . . . .
C01L C 0.60244(16) -0.11126(10) 0.83973(7) 0.0343(3) Uani 1 1 d . . . . .
H01L H 0.530312 -0.141750 0.816379 0.041 Uiso 1 1 calc R . . . .
C01M C -0.05763(16) 0.56988(11) 0.36719(7) 0.0394(3) Uani 1 1 d . . . . .
H01M H -0.122398 0.614138 0.359641 0.047 Uiso 1 1 calc R . . . .
C01N C 0.70055(15) -0.39238(10) 0.77612(8) 0.0366(3) Uani 1 1 d . . . . .
H01N H 0.693465 -0.416317 0.735050 0.044 Uiso 1 1 calc R . . . .
C01O C 0.59985(16) 0.39803(10) 0.61747(7) 0.0364(3) Uani 1 1 d . . . . .
H01O H 0.589529 0.440866 0.649648 0.044 Uiso 1 1 calc R . . . .
C01P C 0.81287(16) -0.11474(10) 0.90428(7) 0.0379(3) Uani 1 1 d . . . . .
H01P H 0.882910 -0.147503 0.924606 0.045 Uiso 1 1 calc R . . . .
C01Q C 0.33958(16) 0.42488(10) 0.79254(7) 0.0380(3) Uani 1 1 d . . . . .
H01Q H 0.334226 0.488547 0.792992 0.046 Uiso 1 1 calc R . . . .
C01R C 1.02374(16) 0.17181(10) 0.50981(8) 0.0370(3) Uani 1 1 d . . . . .
H01R H 0.965175 0.168442 0.472450 0.044 Uiso 1 1 calc R . . . .
C01S C 0.20440(16) 0.93148(9) 0.78415(8) 0.0373(3) Uani 1 1 d . . . . .
H01S H 0.203194 0.951733 0.743961 0.045 Uiso 1 1 calc R . . . .
C01T C 0.64992(15) -0.24899(10) 0.67699(7) 0.0344(3) Uani 1 1 d . . . . .
H01T H 0.585972 -0.295056 0.670105 0.041 Uiso 1 1 calc R . . . .
C01U C 0.20829(16) 0.87310(10) 0.90395(7) 0.0374(3) Uani 1 1 d . . . . .
H01U H 0.210867 0.853830 0.944476 0.045 Uiso 1 1 calc R . . . .
C01V C 0.70024(17) -0.45168(10) 0.82422(8) 0.0415(4) Uani 1 1 d . . . . .
H01V H 0.689766 -0.514495 0.815140 0.050 Uiso 1 1 calc R . . . .
C01W C 0.43827(16) -0.09045(11) 0.36204(8) 0.0400(3) Uani 1 1 d . . . . .
H01W H 0.373124 -0.135673 0.354653 0.048 Uiso 1 1 calc R . . . .
C01X C 0.85422(17) 0.11253(11) 0.79941(7) 0.0405(4) Uani 1 1 d . . . . .
H01X H 0.852948 0.048941 0.801033 0.049 Uiso 1 1 calc R . . . .
C01Y C 0.63248(16) 0.04419(10) 0.38390(7) 0.0377(3) Uani 1 1 d . . . . .
H01Y H 0.697744 0.089339 0.391031 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.29047(17) 0.56970(10) 0.90884(7) 0.0391(4) Uani 1 1 d . . . . .
H01Z H 0.357773 0.541011 0.934332 0.047 Uiso 1 1 calc R . . . .
C020 C 0.35693(16) 0.23587(10) 0.78980(8) 0.0388(3) Uani 1 1 d . . . . .
H020 H 0.362534 0.172201 0.788947 0.047 Uiso 1 1 calc R . . . .
C021 C 0.81157(17) -0.01975(10) 0.91279(7) 0.0394(3) Uani 1 1 d . . . . .
H021 H 0.880718 0.010713 0.938468 0.047 Uiso 1 1 calc R . . . .
C022 C 0.85798(16) 0.30107(11) 0.79249(7) 0.0393(3) Uani 1 1 d . . . . .
H022 H 0.858548 0.364555 0.790125 0.047 Uiso 1 1 calc R . . . .
C023 C 0.54347(16) 0.15157(10) 0.94859(7) 0.0373(3) Uani 1 1 d . . . . .
H023 H 0.540631 0.089030 0.954877 0.045 Uiso 1 1 calc R . . . .
C024 C 0.29308(17) 0.66440(10) 0.90429(7) 0.0378(3) Uani 1 1 d . . . . .
H024 H 0.361670 0.698916 0.927283 0.045 Uiso 1 1 calc R . . . .
C025 C 1.09322(16) 0.12148(10) 0.61377(7) 0.0376(3) Uani 1 1 d . . . . .
H025 H 1.081679 0.084150 0.646178 0.045 Uiso 1 1 calc R . . . .
C026 C 0.04127(16) 0.40359(10) 0.94759(7) 0.0367(3) Uani 1 1 d . . . . .
H026 H 0.032773 0.466994 0.951635 0.044 Uiso 1 1 calc R . . . .
C027 C 0.72316(17) -0.32316(10) 0.89861(8) 0.0394(4) Uani 1 1 d . . . . .
H027 H 0.732742 -0.300223 0.939989 0.047 Uiso 1 1 calc R . . . .
C028 C 0.05317(17) 0.43690(11) 0.33228(8) 0.0427(4) Uani 1 1 d . . . . .
H028 H 0.062279 0.391674 0.301395 0.051 Uiso 1 1 calc R . . . .
C029 C -0.02818(17) 0.34801(11) 0.98143(7) 0.0403(4) Uani 1 1 d . . . . .
H029 H -0.082692 0.374197 1.007941 0.048 Uiso 1 1 calc R . . . .
C02A C 1.19873(17) 0.18212(11) 0.62083(8) 0.0442(4) Uani 1 1 d . . . . .
H02A H 1.257442 0.185882 0.658139 0.053 Uiso 1 1 calc R . . . .
C02B C 0.20794(18) 0.96630(10) 0.89390(8) 0.0429(4) Uani 1 1 d . . . . .
H02B H 0.211806 1.009053 0.927540 0.052 Uiso 1 1 calc R . . . .
C02C C 1.13025(17) 0.23213(10) 0.51723(8) 0.0432(4) Uani 1 1 d . . . . .
H02C H 1.142947 0.269153 0.484841 0.052 Uiso 1 1 calc R . . . .
C02D C -0.01647(17) 0.25365(10) 0.97581(7) 0.0398(4) Uani 1 1 d . . . . .
H02D H -0.063281 0.216185 0.998326 0.048 Uiso 1 1 calc R . . . .
C02E C 0.46383(17) 0.30352(11) 0.96718(7) 0.0398(3) Uani 1 1 d . . . . .
H02E H 0.407712 0.342998 0.985302 0.048 Uiso 1 1 calc R . . . .
C02F C 0.72136(17) 0.27496(11) 0.57665(9) 0.0457(4) Uani 1 1 d . . . . .
H02F H 0.792025 0.234837 0.581515 0.055 Uiso 1 1 calc R . . . .
C02G C 0.20184(17) 0.99526(10) 0.83375(8) 0.0428(4) Uani 1 1 d . . . . .
H02G H 0.196015 1.057526 0.826457 0.051 Uiso 1 1 calc R . . . .
C02H C 0.55001(17) 0.03671(11) 0.32693(8) 0.0434(4) Uani 1 1 d . . . . .
H02H H 0.559587 0.077168 0.295989 0.052 Uiso 1 1 calc R . . . .
C02I C 0.63356(17) 0.27135(10) 0.52159(8) 0.0422(4) Uani 1 1 d . . . . .
H02I H 0.645351 0.229055 0.489325 0.051 Uiso 1 1 calc R . . . .
C02J C 0.46036(17) 0.21043(11) 0.97604(7) 0.0407(4) Uani 1 1 d . . . . .
H02J H 0.402184 0.187190 1.000445 0.049 Uiso 1 1 calc R . . . .
C02K C 0.45311(17) -0.03095(12) 0.31582(8) 0.0421(4) Uani 1 1 d . . . . .
H02K H 0.398293 -0.036221 0.277369 0.051 Uiso 1 1 calc R . . . .
C02L C 0.70478(17) 0.33793(11) 0.62458(8) 0.0433(4) Uani 1 1 d . . . . .
H02L H 0.764114 0.340020 0.661695 0.052 Uiso 1 1 calc R . . . .
C02M C 1.21709(17) 0.23714(11) 0.57253(9) 0.0450(4) Uani 1 1 d . . . . .
H02M H 1.288283 0.277642 0.577427 0.054 Uiso 1 1 calc R . . . .
C02N C 0.71553(18) -0.41740(11) 0.88575(8) 0.0437(4) Uani 1 1 d . . . . .
H02N H 0.720659 -0.457231 0.918292 0.052 Uiso 1 1 calc R . . . .
C02O C 0.42674(17) 0.28532(12) 0.75241(8) 0.0444(4) Uani 1 1 d . . . . .
H02O H 0.480031 0.255246 0.726906 0.053 Uiso 1 1 calc R . . . .
C02P C 0.92852(17) 0.24710(12) 0.75499(8) 0.0441(4) Uani 1 1 d . . . . .
H02P H 0.977810 0.274041 0.727993 0.053 Uiso 1 1 calc R . . . .
C02Q C -0.04335(17) 0.50271(12) 0.32135(8) 0.0418(4) Uani 1 1 d . . . . .
H02Q H -0.098770 0.501758 0.283060 0.050 Uiso 1 1 calc R . . . .
C02R C 0.41621(18) 0.37944(12) 0.75349(8) 0.0441(4) Uani 1 1 d . . . . .
H02R H 0.461004 0.412896 0.727752 0.053 Uiso 1 1 calc R . . . .
C02S C 0.92479(18) 0.15291(12) 0.75818(8) 0.0456(4) Uani 1 1 d . . . . .
H02S H 0.970113 0.116193 0.732383 0.055 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
O001 C00R 1.3793(18) . ?
O001 C012 1.3815(18) . ?
O002 C00U 1.3803(17) . ?
O002 C010 1.3823(18) . ?
N003 C00C 1.3378(18) . ?
N003 C00E 1.3428(18) . ?
N004 C00C 1.3360(18) . ?
N004 C011 1.3422(18) . ?
N005 C00F 1.3340(19) . ?
N005 C00Y 1.3429(18) . ?
N006 C00D 1.3366(19) . ?
N006 C00Y 1.3412(19) . ?
N007 C00D 1.3366(18) . ?
N007 C00F 1.3411(19) . ?
N008 C00E 1.3336(19) . ?
N008 C011 1.3416(18) . ?
N009 C016 1.4142(19) . ?
N009 C01D 1.4058(19) . ?
N009 C01F 1.4403(17) . ?
N00A C00X 1.3974(19) . ?
N00A C013 1.4059(18) . ?
N00A C01B 1.4365(17) . ?
C00B C00C 1.4849(19) . ?
C00B C00K 1.394(2) . ?
C00B C00Z 1.3931(19) . ?
C00D C00J 1.486(2) . ?
C00E C00G 1.4828(19) . ?
C00F C00L 1.4841(19) . ?
C00G C01G 1.398(2) . ?
C00G C01O 1.384(2) . ?
C00H C00S 1.401(2) . ?
C00H C00T 1.4939(19) . ?
C00H C01T 1.393(2) . ?
C00I C00L 1.394(2) . ?
C00I C00S 1.3827(19) . ?
C00J C01R 1.395(2) . ?
C00J C025 1.388(2) . ?
C00K C00Q 1.3819(19) . ?
C00L C01A 1.395(2) . ?
C00M C00T 1.413(2) . ?
C00M C015 1.4951(19) . ?
C00M C027 1.394(2) . ?
C00N C00O 1.4934(19) . ?
C00N C00V 1.409(2) . ?
C00N C01S 1.3997(19) . ?
C00O C00Q 1.4008(19) . ?
C00O C017 1.391(2) . ?
C00P C00V 1.4980(18) . ?
C00P C01C 1.391(2) . ?
C00P C024 1.385(2) . ?
C00R C01D 1.403(2) . ?
C00R C01H 1.371(2) . ?
C00T C01N 1.3980(19) . ?
C00U C00X 1.4050(18) . ?
C00U C01J 1.372(2) . ?
C00V C01U 1.396(2) . ?
C00W C00Y 1.480(2) . ?
C00W C01K 1.392(2) . ?
C00W C01Y 1.397(2) . ?
C00X C026 1.387(2) . ?
C00Z C017 1.387(2) . ?
C010 C013 1.4029(19) . ?
C010 C020 1.376(2) . ?
C011 C014 1.477(2) . ?
C012 C016 1.404(2) . ?
C012 C022 1.378(2) . ?
C013 C01Q 1.388(2) . ?
C014 C01E 1.391(2) . ?
C014 C01I 1.400(2) . ?
C015 C01L 1.397(2) . ?
C015 C01P 1.388(2) . ?
C016 C01X 1.386(2) . ?
C018 C01F 1.382(2) . ?
C018 C01L 1.387(2) . ?
C019 C01B 1.379(2) . ?
C019 C01C 1.3890(19) . ?
C01A C01T 1.386(2) . ?
C01B C01Z 1.387(2) . ?
C01D C023 1.389(2) . ?
C01E C01M 1.383(2) . ?
C01F C021 1.382(2) . ?
C01G C02I 1.384(2) . ?
C01H C02E 1.390(2) . ?
C01I C028 1.380(2) . ?
C01J C02D 1.386(2) . ?
C01K C01W 1.384(2) . ?
C01M C02Q 1.382(2) . ?
C01N C01V 1.386(2) . ?
C01O C02L 1.386(2) . ?
C01P C021 1.389(2) . ?
C01Q C02R 1.386(2) . ?
C01R C02C 1.389(2) . ?
C01S C02G 1.387(2) . ?
C01U C02B 1.387(2) . ?
C01V C02N 1.383(2) . ?
C01W C02K 1.381(2) . ?
C01X C02S 1.385(2) . ?
C01Y C02H 1.384(2) . ?
C01Z C024 1.390(2) . ?
C020 C02O 1.387(2) . ?
C022 C02P 1.386(2) . ?
C023 C02J 1.387(2) . ?
C025 C02A 1.384(2) . ?
C026 C029 1.386(2) . ?
C027 C02N 1.388(2) . ?
C028 C02Q 1.384(2) . ?
C029 C02D 1.383(2) . ?
C02A C02M 1.383(2) . ?
C02B C02G 1.380(2) . ?
C02C C02M 1.377(3) . ?
C02E C02J 1.382(2) . ?
C02F C02I 1.378(3) . ?
C02F C02L 1.380(2) . ?
C02H C02K 1.387(2) . ?
C02O C02R 1.377(2) . ?
C02P C02S 1.380(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00R O001 C012 117.58(11) . . ?
C00U O002 C010 118.23(10) . . ?
C00C N003 C00E 114.85(13) . . ?
C00C N004 C011 115.15(12) . . ?
C00F N005 C00Y 115.00(13) . . ?
C00D N006 C00Y 115.29(12) . . ?
C00D N007 C00F 114.91(13) . . ?
C00E N008 C011 115.51(12) . . ?
C016 N009 C01F 117.24(12) . . ?
C01D N009 C016 118.28(12) . . ?
C01D N009 C01F 121.21(12) . . ?
C00X N00A C013 119.64(11) . . ?
C00X N00A C01B 121.70(12) . . ?
C013 N00A C01B 118.55(12) . . ?
C00K C00B C00C 120.43(12) . . ?
C00Z C00B C00C 120.92(13) . . ?
C00Z C00B C00K 118.62(13) . . ?
N003 C00C C00B 117.19(13) . . ?
N004 C00C N003 125.22(13) . . ?
N004 C00C C00B 117.59(12) . . ?
N006 C00D N007 124.93(13) . . ?
N006 C00D C00J 117.25(12) . . ?
N007 C00D C00J 117.82(13) . . ?
N003 C00E C00G 117.64(13) . . ?
N008 C00E N003 124.83(13) . . ?
N008 C00E C00G 117.54(12) . . ?
N005 C00F N007 125.23(13) . . ?
N005 C00F C00L 117.83(13) . . ?
N007 C00F C00L 116.94(13) . . ?
C01G C00G C00E 120.04(14) . . ?
C01O C00G C00E 120.64(13) . . ?
C01O C00G C01G 119.32(14) . . ?
C00S C00H C00T 120.17(13) . . ?
C01T C00H C00S 117.93(13) . . ?
C01T C00H C00T 121.84(13) . . ?
C00S C00I C00L 120.82(13) . . ?
C01R C00J C00D 120.27(14) . . ?
C025 C00J C00D 120.26(13) . . ?
C025 C00J C01R 119.45(14) . . ?
C00Q C00K C00B 120.64(13) . . ?
C00I C00L C00F 120.51(13) . . ?
C00I C00L C01A 118.52(13) . . ?
C01A C00L C00F 120.97(13) . . ?
C00T C00M C015 121.26(12) . . ?
C027 C00M C00T 119.37(13) . . ?
C027 C00M C015 119.34(13) . . ?
C00V C00N C00O 121.85(12) . . ?
C01S C00N C00O 119.45(13) . . ?
C01S C00N C00V 118.53(13) . . ?
C00Q C00O C00N 119.95(13) . . ?
C017 C00O C00N 122.12(12) . . ?
C017 C00O C00Q 117.87(13) . . ?
C01C C00P C00V 120.27(13) . . ?
C024 C00P C00V 120.94(13) . . ?
C024 C00P C01C 118.75(12) . . ?
C00K C00Q C00O 121.09(13) . . ?
O001 C00R C01D 122.24(13) . . ?
C01H C00R O001 116.82(12) . . ?
C01H C00R C01D 120.94(14) . . ?
C00I C00S C00H 120.95(14) . . ?
C00M C00T C00H 122.13(12) . . ?
C01N C00T C00H 119.42(13) . . ?
C01N C00T C00M 118.28(13) . . ?
O002 C00U C00X 122.15(13) . . ?
C01J C00U O002 117.03(12) . . ?
C01J C00U C00X 120.81(13) . . ?
C00N C00V C00P 120.86(12) . . ?
C01U C00V C00N 119.21(12) . . ?
C01U C00V C00P 119.91(13) . . ?
C01K C00W C00Y 120.50(13) . . ?
C01K C00W C01Y 119.18(14) . . ?
C01Y C00W C00Y 120.26(14) . . ?
N00A C00X C00U 118.94(13) . . ?
C026 C00X N00A 123.00(12) . . ?
C026 C00X C00U 118.06(13) . . ?
N005 C00Y C00W 118.07(13) . . ?
N006 C00Y N005 124.57(14) . . ?
N006 C00Y C00W 117.36(12) . . ?
C017 C00Z C00B 120.53(14) . . ?
O002 C010 C013 121.74(13) . . ?
C020 C010 O002 117.32(12) . . ?
C020 C010 C013 120.93(14) . . ?
N004 C011 C014 118.19(12) . . ?
N008 C011 N004 124.36(14) . . ?
N008 C011 C014 117.44(12) . . ?
O001 C012 C016 121.74(13) . . ?
C022 C012 O001 117.15(13) . . ?
C022 C012 C016 121.10(14) . . ?
C010 C013 N00A 119.18(13) . . ?
C01Q C013 N00A 122.90(13) . . ?
C01Q C013 C010 117.91(13) . . ?
C01E C014 C011 120.47(13) . . ?
C01E C014 C01I 119.17(14) . . ?
C01I C014 C011 120.31(13) . . ?
C01L C015 C00M 119.82(13) . . ?
C01P C015 C00M 121.89(13) . . ?
C01P C015 C01L 118.27(13) . . ?
C012 C016 N009 119.02(13) . . ?
C01X C016 N009 123.19(13) . . ?
C01X C016 C012 117.77(14) . . ?
C00Z C017 C00O 121.20(13) . . ?
C01F C018 C01L 120.14(14) . . ?
C01B C019 C01C 120.04(14) . . ?
C01T C01A C00L 120.54(14) . . ?
C019 C01B N00A 120.51(14) . . ?
C019 C01B C01Z 119.71(13) . . ?
C01Z C01B N00A 119.60(14) . . ?
C019 C01C C00P 120.58(14) . . ?
C00R C01D N009 118.85(13) . . ?
C023 C01D N009 122.95(13) . . ?
C023 C01D C00R 118.18(14) . . ?
C01M C01E C014 120.32(14) . . ?
C018 C01F N009 120.76(13) . . ?
C018 C01F C021 119.73(13) . . ?
C021 C01F N009 119.19(14) . . ?
C02I C01G C00G 120.06(16) . . ?
C00R C01H C02E 120.31(14) . . ?
C028 C01I C014 120.15(14) . . ?
C00U C01J C02D 120.42(13) . . ?
C01W C01K C00W 120.28(14) . . ?
C018 C01L C015 120.67(14) . . ?
C02Q C01M C01E 120.08(15) . . ?
C01V C01N C00T 121.41(15) . . ?
C00G C01O C02L 120.22(15) . . ?
C021 C01P C015 120.88(14) . . ?
C02R C01Q C013 120.80(14) . . ?
C02C C01R C00J 120.02(16) . . ?
C02G C01S C00N 121.19(14) . . ?
C01A C01T C00H 121.22(14) . . ?
C02B C01U C00V 121.13(14) . . ?
C02N C01V C01N 119.98(14) . . ?
C02K C01W C01K 120.36(15) . . ?
C02S C01X C016 120.97(14) . . ?
C02H C01Y C00W 120.15(15) . . ?
C01B C01Z C024 119.97(14) . . ?
C010 C020 C02O 120.42(14) . . ?
C01F C021 C01P 120.00(15) . . ?
C012 C022 C02P 120.25(14) . . ?
C02J C023 C01D 120.87(14) . . ?
C00P C024 C01Z 120.56(14) . . ?
C02A C025 C00J 120.09(15) . . ?
C00X C026 C029 121.07(13) . . ?
C02N C027 C00M 121.09(15) . . ?
C01I C028 C02Q 120.10(14) . . ?
C02D C029 C026 120.03(15) . . ?
C02M C02A C025 120.19(17) . . ?
C02G C02B C01U 119.67(14) . . ?
C02M C02C C01R 120.04(15) . . ?
C029 C02D C01J 119.60(14) . . ?
C02J C02E C01H 119.56(14) . . ?
C02I C02F C02L 120.23(15) . . ?
C02B C02G C01S 120.00(13) . . ?
C01Y C02H C02K 120.21(15) . . ?
C02F C02I C01G 120.08(15) . . ?
C02E C02J C023 120.13(15) . . ?
C01W C02K C02H 119.81(15) . . ?
C02F C02L C01O 120.09(16) . . ?
C02C C02M C02A 120.20(15) . . ?
C01V C02N C027 119.57(14) . . ?
C02R C02O C020 119.20(15) . . ?
C02S C02P C022 119.22(15) . . ?
C01M C02Q C028 120.18(15) . . ?
C02O C02R C01Q 120.70(15) . . ?
C02P C02S C01X 120.64(15) . . ?

_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 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.416
