# 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_20201217_27-dpa-fd
_database_code_depnum_ccdc_archive 'CCDC 2098239'
loop_
_audit_author_name
_audit_author_address
'zhongan li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-07-21 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H34 N2 O'
_chemical_formula_sum            'C41 H34 N2 O'
_chemical_formula_weight         570.70
_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                   11.0273(2)
_cell_length_b                   11.8821(3)
_cell_length_c                   13.1597(2)
_cell_angle_alpha                78.351(2)
_cell_angle_beta                 89.587(2)
_cell_angle_gamma                65.611(2)
_cell_volume                     1532.45(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6350
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55043
_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            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35471
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.837
_diffrn_reflns_theta_min         3.442
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  29.00   0.50    0.50    --    0.00 -82.00  30.00  122
  2  ω      0.00  34.00   0.50    0.50    --   20.00  70.00  84.99   68
  3  ω     20.00  52.00   0.50    0.50    --   36.00 -40.00 -96.83   64
  4  ω    -51.00  12.00   0.50    0.50    --   36.00 -40.00 -96.83  126
  5  ω    103.00 131.00   0.50    0.50    --   44.00  72.00   1.07   56
  6  ω     18.00  52.00   0.50    0.50    --   44.00  72.00   1.07   68
  7  ω     17.00  54.00   0.50    0.50    --   44.00  71.00 155.58   74
  8  ω     88.00 122.00   0.50    0.50    --   44.00  71.00 155.58   68
  9  ω     77.00 103.00   0.50    0.50    --   48.00  72.00-138.83   52
 10  ω     21.00  46.00   0.50    0.50    --   48.00  72.00-138.83   50
 11  ω     31.00  57.00   0.50    0.50    --   56.00  74.00-131.12   52
 12  ω     32.00  58.00   0.50    0.50    --   56.00  75.00  19.10   52
 13  ω     32.00  73.00   0.50    0.50    --   60.00  75.00  87.77   82
 14  ω    118.00 144.00   0.50    0.50    --   60.00  74.00-107.66   52
 15  ω     33.00 102.00   0.50    0.50    --   60.00  74.00-107.66  138
 16  ω     32.00  59.00   0.50    0.50    --   60.00  75.00 -52.08   54
 17  ω    112.00 145.00   0.50    0.50    --   60.00  75.00 -52.08   66
 18  ω     37.00  73.00   0.50    0.50    --   64.00  75.00  31.99   72
 19  ω     40.00  70.00   0.50    0.50    --   68.00  75.00 170.54   60
 20  ω    132.00 157.00   0.50    0.50    --   68.00  75.00 130.56   50
 21  ω     40.00  99.00   0.50    0.50    --   68.00  75.00 130.56  118
 22  ω     43.00  79.00   0.50    0.50    --   68.00  73.00  97.18   72
 23  ω     45.00  78.00   0.50    0.50    --   72.00  75.00-130.09   66
 24  ω     44.00  73.00   0.50    0.50    --   72.00  74.00 -22.03   58
 25  ω    109.00 159.00   0.50    0.50    --   72.00  75.00-130.09  100
 26  ω     49.00  80.00   0.50    0.50    --   76.00  74.00 -85.88   62
 27  ω     48.00  73.00   0.50    0.50    --   76.00  75.00-123.05   50
 28  ω    145.00 173.00   0.50    0.50    --   84.00  72.00-108.16   56
 29  ω     60.00 128.00   0.50    0.50    --   84.00  72.00-108.16  136
 30  ω     56.00 116.00   0.50    0.50    --   84.00  75.00   9.56  120
 31  ω    146.00 172.00   0.50    0.50    --   94.60  61.00 -30.00   52
 32  ω     88.00 120.00   0.50    0.50    --   94.60  61.00 -30.00   64
 33  ω     67.00 181.00   0.50    0.50    --   94.60  73.00  40.89  228
 34  ω     60.00 122.00   0.50    0.50    --   94.60 -82.00 -60.00  124
 35  ω     50.00 108.00   0.50    0.50    --   94.60 -82.00 120.00  116
 36  ω      7.00  33.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 37  ω     67.00 183.00   0.50    0.50    --   94.60  71.00-179.79  232
 38  ω      5.00  30.00   0.50    0.50    --   94.60 -82.00 120.00   50
 39  ω     69.00 172.00   0.50    0.50    --   94.60  72.00 123.08  206
 40  ω      5.00  69.00   0.50    0.50    --   94.60 -61.00 -30.00  128
 41  ω    121.00 157.00   0.50    0.50    --   94.60  74.00 -55.36   72
 42  ω     76.00 127.00   0.50    0.50    --   94.60  61.00 150.00  102
 43  ω     66.00  98.00   0.50    0.50    --   94.60  74.00 -55.36   64
 44  ω      6.00 113.00   0.50    0.50    --   94.60 -61.00-150.00  214
 45  ω     68.00 175.00   0.50    0.50    --   94.60  70.00 168.58  214
 46  ω    123.00 148.00   0.50    0.50    --   94.60  51.00-118.92   50
 47  ω     71.00  96.00   0.50    0.50    --   94.60  61.00  90.00   50
 48  ω     74.00  99.00   0.50    0.50    --   94.60  51.00-118.92   50
 49  ω     71.00 138.00   0.50    0.50    --   94.60  61.00   0.00  134
 50  ω     91.00 117.00   0.50    0.50    --   94.60 -61.00 -30.00   52
 51  ω     72.00 151.00   0.50    0.50    --   94.60  61.00 -60.00  158
 52  ω     56.00 126.00   0.50    0.50    --   94.60 -82.00  30.00  140
 53  ω      6.00 122.00   0.50    0.50    --   94.60 -82.00-150.00  232
 54  ω     81.00 171.00   0.50    0.50    --   94.60  77.00  60.00  180
 55  ω    107.00 142.00   0.50    0.50    --   94.60  67.00 113.91   70
 56  ω     72.00 138.00   0.50    0.50    --   94.60  61.00-120.00  132
 57  ω      8.00 105.00   0.50    0.50    --   94.60 -61.00  90.00  194
 58  ω     71.00  99.00   0.50    0.50    --   94.60  67.00 113.91   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0513436000
_diffrn_orient_matrix_UB_12      0.1026273000
_diffrn_orient_matrix_UB_13      -0.0373624000
_diffrn_orient_matrix_UB_21      -0.0719978000
_diffrn_orient_matrix_UB_22      0.0311547000
_diffrn_orient_matrix_UB_23      -0.1086984000
_diffrn_orient_matrix_UB_31      -0.1260251000
_diffrn_orient_matrix_UB_32      0.0988847000
_diffrn_orient_matrix_UB_33      0.0343631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                5746
_reflns_number_total             6047
_reflns_odcompleteness_completeness 99.67
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+0.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014)
2.b Idealised Me refined as rotating group:
 C015(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I), C018(H01J,
 H01K,H01L)
;
_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 0.48047(8) 0.57406(7) 0.37557(6) 0.02505(18) Uani 1 1 d . . . . .
N002 N 0.63551(9) 0.72217(9) 0.70369(7) 0.0238(2) Uani 1 1 d . . . . .
N003 N -0.02737(9) 0.80153(10) 0.18048(7) 0.0251(2) Uani 1 1 d . . . . .
C004 C 0.25883(11) 0.74830(10) 0.35704(8) 0.0205(2) Uani 1 1 d . . . . .
C005 C 0.42272(10) 0.73008(10) 0.48382(8) 0.0199(2) Uani 1 1 d . . . . .
C006 C 0.40082(10) 0.66804(10) 0.40152(8) 0.0203(2) Uani 1 1 d . . . . .
C007 C 0.30583(10) 0.83841(10) 0.48582(8) 0.0201(2) Uani 1 1 d . . . . .
C008 C 0.02283(10) 0.77820(11) 0.08322(8) 0.0221(2) Uani 1 1 d . . . . .
C009 C 0.52695(11) 0.76187(11) 0.62720(8) 0.0217(2) Uani 1 1 d . . . . .
C00A C 0.07378(11) 0.93895(11) 0.37810(8) 0.0230(2) Uani 1 1 d . . . . .
H00A H 0.036746 1.008353 0.408851 0.028 Uiso 1 1 calc R U . . .
C00B C 0.76764(11) 0.67729(11) 0.67292(8) 0.0214(2) Uani 1 1 d . . . . .
C00C C -0.16738(11) 0.84459(11) 0.18968(8) 0.0218(2) Uani 1 1 d . . . . .
C00D C 0.05230(11) 0.81841(11) 0.25499(8) 0.0223(2) Uani 1 1 d . . . . .
C00E C 0.86916(11) 0.56545(11) 0.72788(9) 0.0235(2) Uani 1 1 d . . . . .
H00E H 0.851085 0.518505 0.786678 0.028 Uiso 1 1 calc R U . . .
C00F C 0.30025(11) 0.91013(10) 0.55833(8) 0.0224(2) Uani 1 1 d . . . . .
H00F H 0.223820 0.982929 0.560117 0.027 Uiso 1 1 calc R U . . .
C00G C 0.20410(11) 0.85052(10) 0.40656(8) 0.0202(2) Uani 1 1 d . . . . .
C00H C -0.39664(11) 0.97110(11) 0.12079(9) 0.0239(2) Uani 1 1 d . . . . .
H00H H -0.457774 1.030121 0.066892 0.029 Uiso 1 1 calc R U . . .
C00I C 0.61100(11) 0.69990(10) 0.81057(8) 0.0216(2) Uani 1 1 d . . . . .
C00J C 0.41153(11) 0.87090(11) 0.62853(9) 0.0234(2) Uani 1 1 d . . . . .
H00J H 0.408685 0.918512 0.677311 0.028 Uiso 1 1 calc R U . . .
C00K C -0.26074(11) 0.93099(11) 0.10925(8) 0.0229(2) Uani 1 1 d . . . . .
H00K H -0.232095 0.961969 0.047616 0.027 Uiso 1 1 calc R U . . .
C00L C -0.44345(11) 0.92514(11) 0.21098(9) 0.0240(2) Uani 1 1 d . . . . .
C00M C 0.53371(11) 0.69052(10) 0.55292(8) 0.0212(2) Uani 1 1 d . . . . .
H00M H 0.610634 0.618593 0.550112 0.025 Uiso 1 1 calc R U . . .
C00N C 0.79802(11) 0.74663(11) 0.58557(9) 0.0260(2) Uani 1 1 d . . . . .
H00N H 0.731826 0.822411 0.548699 0.031 Uiso 1 1 calc R U . . .
C00O C 0.68704(11) 0.71545(11) 0.88627(9) 0.0235(2) Uani 1 1 d . . . . .
H00O H 0.757116 0.737487 0.867516 0.028 Uiso 1 1 calc R U . . .
C00P C 0.18562(11) 0.73059(11) 0.28200(8) 0.0217(2) Uani 1 1 d . . . . .
H00P H 0.223721 0.662208 0.250188 0.026 Uiso 1 1 calc R U . . .
C00Q C -0.34886(12) 0.83891(11) 0.29107(9) 0.0255(2) Uani 1 1 d . . . . .
H00Q H -0.377546 0.807156 0.352356 0.031 Uiso 1 1 calc R U . . .
C00R C -0.00688(11) 0.69613(11) 0.03628(9) 0.0260(2) Uani 1 1 d . . . . .
H00R H -0.056176 0.654597 0.069934 0.031 Uiso 1 1 calc R U . . .
C00S C -0.00119(11) 0.92198(11) 0.30222(8) 0.0239(2) Uani 1 1 d . . . . .
H00S H -0.088915 0.981104 0.282646 0.029 Uiso 1 1 calc R U . . .
C00T C 0.09932(11) 0.83694(11) 0.03277(9) 0.0240(2) Uani 1 1 d . . . . .
H00T H 0.121204 0.890693 0.063655 0.029 Uiso 1 1 calc R U . . .
C00U C 0.14318(12) 0.81555(11) -0.06372(9) 0.0262(2) Uani 1 1 d . . . . .
H00U H 0.194715 0.855129 -0.096447 0.031 Uiso 1 1 calc R U . . .
C00V C 0.55382(12) 0.66583(11) 1.02086(9) 0.0268(2) Uani 1 1 d . . . . .
C00W C 0.99709(12) 0.52387(11) 0.69524(9) 0.0264(2) Uani 1 1 d . . . . .
H00W H 1.063984 0.449496 0.733383 0.032 Uiso 1 1 calc R U . . .
C00X C 0.11178(11) 0.73629(11) -0.11250(9) 0.0253(2) Uani 1 1 d . . . . .
C00Y C 1.02840(12) 0.59030(11) 0.60688(9) 0.0263(2) Uani 1 1 d . . . . .
C00Z C 0.65830(12) 0.69811(11) 0.98948(9) 0.0257(2) Uani 1 1 d . . . . .
H00Z H 0.710250 0.708316 1.039143 0.031 Uiso 1 1 calc R U . . .
C010 C -0.21332(11) 0.79960(11) 0.28132(9) 0.0247(2) Uani 1 1 d . . . . .
H010 H -0.152316 0.742778 0.336191 0.030 Uiso 1 1 calc R U . . .
C011 C 0.03684(11) 0.67636(11) -0.06028(9) 0.0269(2) Uani 1 1 d . . . . .
H011 H 0.015728 0.621959 -0.090881 0.032 Uiso 1 1 calc R U . . .
C012 C 0.92611(12) 0.70310(12) 0.55363(9) 0.0272(3) Uani 1 1 d . . . . .
H012 H 0.944427 0.750315 0.495141 0.033 Uiso 1 1 calc R U . . .
C013 C 0.48061(12) 0.64798(12) 0.94461(9) 0.0289(3) Uani 1 1 d . . . . .
H013 H 0.411142 0.625066 0.963491 0.035 Uiso 1 1 calc R U . . .
C014 C 0.50895(11) 0.66361(11) 0.84133(9) 0.0267(2) Uani 1 1 d . . . . .
H014 H 0.459484 0.649770 0.792184 0.032 Uiso 1 1 calc R U . . .
C015 C -0.59066(12) 0.96693(12) 0.22297(11) 0.0323(3) Uani 1 1 d . . . . .
H01A H -0.617580 1.022427 0.270759 0.048 Uiso 1 1 calc R U . . .
H01B H -0.608193 0.894133 0.249287 0.048 Uiso 1 1 calc R U . . .
H01C H -0.640032 1.010854 0.156511 0.048 Uiso 1 1 calc R U . . .
C016 C 0.15756(13) 0.71528(13) -0.21808(10) 0.0341(3) Uani 1 1 d . . . . .
H01D H 0.205959 0.765141 -0.242637 0.051 Uiso 1 1 calc R U . . .
H01E H 0.081253 0.740015 -0.266061 0.051 Uiso 1 1 calc R U . . .
H01F H 0.214630 0.627294 -0.212771 0.051 Uiso 1 1 calc R U . . .
C017 C 1.16698(13) 0.54285(14) 0.57041(11) 0.0366(3) Uani 1 1 d . . . . .
H01G H 1.225846 0.469303 0.620265 0.055 Uiso 1 1 calc R U . . .
H01H H 1.198713 0.607853 0.563493 0.055 Uiso 1 1 calc R U . . .
H01I H 1.164675 0.521168 0.504241 0.055 Uiso 1 1 calc R U . . .
C018 C 0.52029(15) 0.65126(13) 1.13260(10) 0.0370(3) Uani 1 1 d . . . . .
H01J H 0.587273 0.656565 1.175137 0.055 Uiso 1 1 calc R U . . .
H01K H 0.517518 0.570490 1.156004 0.055 Uiso 1 1 calc R U . . .
H01L H 0.434726 0.717443 1.137828 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.2144(14) . ?
N002 C009 1.4241(13) . ?
N002 C00B 1.4172(14) . ?
N002 C00I 1.4229(14) . ?
N003 C008 1.4240(14) . ?
N003 C00C 1.4249(14) . ?
N003 C00D 1.4181(13) . ?
C004 C006 1.5027(15) . ?
C004 C00G 1.4046(15) . ?
C004 C00P 1.3810(15) . ?
C005 C006 1.4993(14) . ?
C005 C007 1.4006(15) . ?
C005 C00M 1.3835(15) . ?
C007 C00F 1.3874(15) . ?
C007 C00G 1.4798(14) . ?
C008 C00R 1.3963(15) . ?
C008 C00T 1.3893(16) . ?
C009 C00J 1.3949(16) . ?
C009 C00M 1.4004(15) . ?
C00A H00A 0.9300 . ?
C00A C00G 1.3825(15) . ?
C00A C00S 1.3972(15) . ?
C00B C00E 1.3918(16) . ?
C00B C00N 1.3973(16) . ?
C00C C00K 1.3922(15) . ?
C00C C010 1.3968(16) . ?
C00D C00P 1.4026(16) . ?
C00D C00S 1.3974(16) . ?
C00E H00E 0.9300 . ?
C00E C00W 1.3856(16) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.3952(15) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.3899(16) . ?
C00H C00L 1.3914(16) . ?
C00I C00O 1.3943(15) . ?
C00I C014 1.3928(16) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00Q 1.3949(16) . ?
C00L C015 1.5063(16) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C012 1.3839(17) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.3865(16) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.3833(16) . ?
C00R H00R 0.9300 . ?
C00R C011 1.3859(16) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.3896(16) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.3913(16) . ?
C00V C00Z 1.3925(17) . ?
C00V C013 1.3938(17) . ?
C00V C018 1.5070(16) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.3939(16) . ?
C00X C011 1.3937(17) . ?
C00X C016 1.5079(16) . ?
C00Y C012 1.3940(17) . ?
C00Y C017 1.5069(17) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C014 1.3854(17) . ?
C014 H014 0.9300 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C017 H01G 0.9600 . ?
C017 H01H 0.9600 . ?
C017 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 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
C00B N002 C009 118.99(9) . . ?
C00B N002 C00I 120.92(9) . . ?
C00I N002 C009 118.32(9) . . ?
C008 N003 C00C 118.95(8) . . ?
C00D N003 C008 119.36(9) . . ?
C00D N003 C00C 119.05(9) . . ?
C00G C004 C006 108.68(9) . . ?
C00P C004 C006 129.10(10) . . ?
C00P C004 C00G 122.20(10) . . ?
C007 C005 C006 108.82(9) . . ?
C00M C005 C006 128.92(10) . . ?
C00M C005 C007 122.19(10) . . ?
O001 C006 C004 127.31(10) . . ?
O001 C006 C005 127.71(10) . . ?
C005 C006 C004 104.98(9) . . ?
C005 C007 C00G 108.86(9) . . ?
C00F C007 C005 119.56(10) . . ?
C00F C007 C00G 131.52(10) . . ?
C00R C008 N003 119.57(10) . . ?
C00T C008 N003 121.45(10) . . ?
C00T C008 C00R 118.97(10) . . ?
C00J C009 N002 119.44(10) . . ?
C00J C009 C00M 119.92(10) . . ?
C00M C009 N002 120.61(10) . . ?
C00G C00A H00A 120.7 . . ?
C00G C00A C00S 118.69(10) . . ?
C00S C00A H00A 120.7 . . ?
C00E C00B N002 121.68(10) . . ?
C00E C00B C00N 118.67(10) . . ?
C00N C00B N002 119.65(10) . . ?
C00K C00C N003 121.66(10) . . ?
C00K C00C C010 118.64(10) . . ?
C010 C00C N003 119.70(10) . . ?
C00P C00D N003 120.00(10) . . ?
C00S C00D N003 120.45(10) . . ?
C00S C00D C00P 119.56(10) . . ?
C00B C00E H00E 119.9 . . ?
C00W C00E C00B 120.18(10) . . ?
C00W C00E H00E 119.9 . . ?
C007 C00F H00F 120.7 . . ?
C007 C00F C00J 118.70(10) . . ?
C00J C00F H00F 120.7 . . ?
C004 C00G C007 108.63(9) . . ?
C00A C00G C004 119.56(10) . . ?
C00A C00G C007 131.80(10) . . ?
C00K C00H H00H 119.2 . . ?
C00K C00H C00L 121.62(10) . . ?
C00L C00H H00H 119.2 . . ?
C00O C00I N002 120.91(10) . . ?
C014 C00I N002 120.38(10) . . ?
C014 C00I C00O 118.70(10) . . ?
C009 C00J C00F 121.49(10) . . ?
C009 C00J H00J 119.3 . . ?
C00F C00J H00J 119.3 . . ?
C00C C00K H00K 119.9 . . ?
C00H C00K C00C 120.20(10) . . ?
C00H C00K H00K 119.9 . . ?
C00H C00L C00Q 117.58(10) . . ?
C00H C00L C015 121.71(11) . . ?
C00Q C00L C015 120.72(11) . . ?
C005 C00M C009 118.12(10) . . ?
C005 C00M H00M 120.9 . . ?
C009 C00M H00M 120.9 . . ?
C00B C00N H00N 119.8 . . ?
C012 C00N C00B 120.33(11) . . ?
C012 C00N H00N 119.8 . . ?
C00I C00O H00O 120.0 . . ?
C00Z C00O C00I 120.08(10) . . ?
C00Z C00O H00O 120.0 . . ?
C004 C00P C00D 118.28(10) . . ?
C004 C00P H00P 120.9 . . ?
C00D C00P H00P 120.9 . . ?
C00L C00Q H00Q 119.3 . . ?
C010 C00Q C00L 121.44(10) . . ?
C010 C00Q H00Q 119.3 . . ?
C008 C00R H00R 119.9 . . ?
C011 C00R C008 120.22(10) . . ?
C011 C00R H00R 119.9 . . ?
C00A C00S C00D 121.66(10) . . ?
C00A C00S H00S 119.2 . . ?
C00D C00S H00S 119.2 . . ?
C008 C00T H00T 119.9 . . ?
C008 C00T C00U 120.14(10) . . ?
C00U C00T H00T 119.9 . . ?
C00T C00U H00U 119.2 . . ?
C00T C00U C00X 121.51(11) . . ?
C00X C00U H00U 119.2 . . ?
C00Z C00V C013 117.35(11) . . ?
C00Z C00V C018 121.58(11) . . ?
C013 C00V C018 121.07(11) . . ?
C00E C00W H00W 119.1 . . ?
C00E C00W C00Y 121.89(11) . . ?
C00Y C00W H00W 119.1 . . ?
C00U C00X C011 117.75(10) . . ?
C00U C00X C016 121.28(11) . . ?
C011 C00X C016 120.97(11) . . ?
C00W C00Y C012 117.20(11) . . ?
C00W C00Y C017 121.59(11) . . ?
C012 C00Y C017 121.21(11) . . ?
C00O C00Z C00V 121.85(10) . . ?
C00O C00Z H00Z 119.1 . . ?
C00V C00Z H00Z 119.1 . . ?
C00C C010 H010 119.7 . . ?
C00Q C010 C00C 120.51(10) . . ?
C00Q C010 H010 119.7 . . ?
C00R C011 C00X 121.39(10) . . ?
C00R C011 H011 119.3 . . ?
C00X C011 H011 119.3 . . ?
C00N C012 C00Y 121.69(11) . . ?
C00N C012 H012 119.2 . . ?
C00Y C012 H012 119.2 . . ?
C00V C013 H013 119.2 . . ?
C014 C013 C00V 121.51(11) . . ?
C014 C013 H013 119.2 . . ?
C00I C014 H014 119.8 . . ?
C013 C014 C00I 120.46(10) . . ?
C013 C014 H014 119.8 . . ?
C00L C015 H01A 109.5 . . ?
C00L C015 H01B 109.5 . . ?
C00L C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00X C016 H01D 109.5 . . ?
C00X C016 H01E 109.5 . . ?
C00X C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00Y C017 H01G 109.5 . . ?
C00Y C017 H01H 109.5 . . ?
C00Y C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C00V C018 H01J 109.5 . . ?
C00V C018 H01K 109.5 . . ?
C00V C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N002 C009 C00J C00F -176.89(10) . . . . ?
N002 C009 C00M C005 176.77(10) . . . . ?
N002 C00B C00E C00W 179.57(10) . . . . ?
N002 C00B C00N C012 -179.04(10) . . . . ?
N002 C00I C00O C00Z 177.48(10) . . . . ?
N002 C00I C014 C013 -176.78(10) . . . . ?
N003 C008 C00R C011 177.46(10) . . . . ?
N003 C008 C00T C00U -177.86(10) . . . . ?
N003 C00C C00K C00H -179.98(10) . . . . ?
N003 C00C C010 C00Q -179.04(10) . . . . ?
N003 C00D C00P C004 -178.17(10) . . . . ?
N003 C00D C00S C00A 178.08(10) . . . . ?
C005 C007 C00F C00J -0.84(16) . . . . ?
C005 C007 C00G C004 0.70(12) . . . . ?
C005 C007 C00G C00A 179.50(11) . . . . ?
C006 C004 C00G C007 -1.57(11) . . . . ?
C006 C004 C00G C00A 179.47(9) . . . . ?
C006 C004 C00P C00D 178.61(10) . . . . ?
C006 C005 C007 C00F 178.03(9) . . . . ?
C006 C005 C007 C00G 0.46(12) . . . . ?
C006 C005 C00M C009 -176.34(10) . . . . ?
C007 C005 C006 O001 178.08(10) . . . . ?
C007 C005 C006 C004 -1.36(11) . . . . ?
C007 C005 C00M C009 0.38(16) . . . . ?
C007 C00F C00J C009 -0.12(16) . . . . ?
C008 N003 C00C C00K -38.50(15) . . . . ?
C008 N003 C00C C010 141.47(11) . . . . ?
C008 N003 C00D C00P -50.03(15) . . . . ?
C008 N003 C00D C00S 130.19(11) . . . . ?
C008 C00R C011 C00X 0.50(18) . . . . ?
C008 C00T C00U C00X 0.34(17) . . . . ?
C009 N002 C00B C00E -132.20(11) . . . . ?
C009 N002 C00B C00N 48.09(14) . . . . ?
C009 N002 C00I C00O -151.73(10) . . . . ?
C009 N002 C00I C014 27.42(15) . . . . ?
C00B N002 C009 C00J -138.39(11) . . . . ?
C00B N002 C009 C00M 43.50(15) . . . . ?
C00B N002 C00I C00O 43.57(15) . . . . ?
C00B N002 C00I C014 -137.28(11) . . . . ?
C00B C00E C00W C00Y -0.80(17) . . . . ?
C00B C00N C012 C00Y -0.27(17) . . . . ?
C00C N003 C008 C00R -54.53(15) . . . . ?
C00C N003 C008 C00T 124.44(11) . . . . ?
C00C N003 C00D C00P 148.57(10) . . . . ?
C00C N003 C00D C00S -31.21(15) . . . . ?
C00D N003 C008 C00R 144.06(11) . . . . ?
C00D N003 C008 C00T -36.98(15) . . . . ?
C00D N003 C00C C00K 122.98(12) . . . . ?
C00D N003 C00C C010 -57.06(15) . . . . ?
C00E C00B C00N C012 1.24(16) . . . . ?
C00E C00W C00Y C012 1.74(17) . . . . ?
C00E C00W C00Y C017 -178.52(11) . . . . ?
C00F C007 C00G C004 -176.47(11) . . . . ?
C00F C007 C00G C00A 2.3(2) . . . . ?
C00G C004 C006 O001 -177.64(10) . . . . ?
C00G C004 C006 C005 1.80(11) . . . . ?
C00G C004 C00P C00D 0.07(16) . . . . ?
C00G C007 C00F C00J 176.08(11) . . . . ?
C00G C00A C00S C00D 0.04(17) . . . . ?
C00H C00L C00Q C010 -0.41(16) . . . . ?
C00I N002 C009 C00J 56.62(14) . . . . ?
C00I N002 C009 C00M -121.50(11) . . . . ?
C00I N002 C00B C00E 32.40(15) . . . . ?
C00I N002 C00B C00N -147.31(10) . . . . ?
C00I C00O C00Z C00V -0.39(17) . . . . ?
C00J C009 C00M C005 -1.34(16) . . . . ?
C00K C00C C010 C00Q 0.92(16) . . . . ?
C00K C00H C00L C00Q 1.41(16) . . . . ?
C00K C00H C00L C015 -179.02(10) . . . . ?
C00L C00H C00K C00C -1.26(17) . . . . ?
C00L C00Q C010 C00C -0.76(17) . . . . ?
C00M C005 C006 O001 -4.85(19) . . . . ?
C00M C005 C006 C004 175.71(10) . . . . ?
C00M C005 C007 C00F 0.72(16) . . . . ?
C00M C005 C007 C00G -176.85(9) . . . . ?
C00M C009 C00J C00F 1.23(17) . . . . ?
C00N C00B C00E C00W -0.71(16) . . . . ?
C00O C00I C014 C013 2.38(17) . . . . ?
C00P C004 C006 O001 3.66(19) . . . . ?
C00P C004 C006 C005 -176.90(10) . . . . ?
C00P C004 C00G C007 177.24(9) . . . . ?
C00P C004 C00G C00A -1.73(16) . . . . ?
C00P C00D C00S C00A -1.70(17) . . . . ?
C00R C008 C00T C00U 1.12(17) . . . . ?
C00S C00A C00G C004 1.64(16) . . . . ?
C00S C00A C00G C007 -177.04(10) . . . . ?
C00S C00D C00P C004 1.61(16) . . . . ?
C00T C008 C00R C011 -1.53(17) . . . . ?
C00T C00U C00X C011 -1.36(17) . . . . ?
C00T C00U C00X C016 178.89(11) . . . . ?
C00U C00X C011 C00R 0.94(17) . . . . ?
C00V C013 C014 C00I -1.05(18) . . . . ?
C00W C00Y C012 C00N -1.20(17) . . . . ?
C00Z C00V C013 C014 -1.00(18) . . . . ?
C010 C00C C00K C00H 0.06(16) . . . . ?
C013 C00V C00Z C00O 1.72(17) . . . . ?
C014 C00I C00O C00Z -1.68(17) . . . . ?
C015 C00L C00Q C010 -179.98(11) . . . . ?
C016 C00X C011 C00R -179.31(11) . . . . ?
C017 C00Y C012 C00N 179.06(11) . . . . ?
C018 C00V C00Z C00O -177.98(11) . . . . ?
C018 C00V C013 C014 178.70(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 2.274
_oxdiff_exptl_absorpt_empirical_full_min 0.541
####################################################################### 
# 
# 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_20210104_36-tpa-fd
_database_code_depnum_ccdc_archive 'CCDC 2098433'
loop_
_audit_author_name
_audit_author_address
'zhongan li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_method           'generated by CrystalMaker X for Windows'
_cell_length_a                   10.167900(1)
_cell_length_b                   13.540800(1)
_cell_length_c                   17.327000(2)
_cell_angle_alpha                71.218000(10)
_cell_angle_beta                 85.730000(10)
_cell_angle_gamma                86.006000(10)

_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C007 C 1.0 1.08987000(18000) 0.81050000(14000) 0.53290000(11000) 0.02147
C008 C 1.0 0.62066000(18000) 0.40186000(14000) 0.49908000(11000) 0.01943
C009 C 1.0 0.77799000(19000) 0.52582000(14000) 0.53057000(11000) 0.02107
C00A C 1.0 0.68907000(18000) 0.44810000(14000) 0.55083000(11000) 0.01957
C00B C 1.0 0.91891000(19000) 0.64285000(14000) 0.57242000(11000) 0.02183
C00C C 1.0 1.22335000(19000) 1.05878000(15000) 0.40710000(12000) 0.02310
C00D C 1.0 0.99626000(19000) 0.80690000(15000) 0.47868000(11000) 0.02153
C00E C 1.0 1.21332000(19000) 0.92905000(14000) 0.57843000(11000) 0.02103
C00F C 1.0 0.64957000(19000) 0.39788000(14000) 0.63283000(11000) 0.02037
C00G C 1.0 0.57733000(19000) 0.37664000(15000) 0.29315000(11000) 0.02253
C00H C 1.0 0.82752000(19000) 0.55649000(14000) 0.59292000(11000) 0.02140
C00I C 1.0 0.55250000(19000) 0.31909000(15000) 0.63602000(12000) 0.02247
C00J C 1.0 0.91389000(19000) 0.72379000(15000) 0.49831000(11000) 0.02240
C00K C 1.0 1.01313000(19000) 0.64737000(15000) 0.62605000(12000) 0.02290
C00L C 1.0 0.53926000(19000) 0.32474000(14000) 0.54966000(11000) 0.02057
C00M C 1.0 0.62934000(19000) 0.42209000(14000) 0.41553000(11000) 0.02057
C00N C 1.0 0.46738000(19000) 0.26588000(15000) 0.51699000(12000) 0.02300
C00O C 1.0 0.59010000(20000) 0.47569000(15000) 0.23579000(12000) 0.02410
C00P C 1.0 1.12447000(19000) 0.93408000(15000) 0.64240000(12000) 0.02313
C00Q C 1.0 1.34207000(19000) 0.95825000(15000) 0.57763000(12000) 0.02367
C00R C 1.0 1.09743000(19000) 0.72902000(15000) 0.60669000(11000) 0.02277
C00S C 1.0 0.78605000(19000) 0.50540000(15000) 0.67451000(12000) 0.02417
C00T C 1.0 0.55879000(19000) 0.36138000(14000) 0.38155000(11000) 0.02123
C00U C 1.0 1.24115000(19000) 0.89821000(15000) 0.37526000(12000) 0.02427
C00V C 1.0 0.59060000(20000) 0.29093000(15000) 0.26420000(12000) 0.02523
C00W C 1.0 0.63420000(20000) 0.33635000(15000) 0.00965000(12000) 0.02607
C00X C 1.0 0.63660000(20000) 0.40217000(15000) 0.12575000(12000) 0.02417
C00Y C 1.0 1.21246000(18000) 0.95052000(15000) 0.43228000(11000) 0.02093
C00Z C 1.0 0.47800000(20000) 0.28448000(15000) 0.43318000(12000) 0.02410
C010 C 1.0 1.16540000(20000) 0.96572000(15000) 0.70501000(12000) 0.02633
C011 C 1.0 0.61610000(20000) 0.48898000(15000) 0.15357000(12000) 0.02480
C012 C 1.0 0.69892000(19000) 0.42507000(15000) 0.69518000(11000) 0.02277
C013 C 1.0 1.26176000(19000) 1.11233000(15000) 0.32673000(12000) 0.02417
C014 C 1.0 1.27730000(20000) 0.95319000(16000) 0.29480000(12000) 0.02720
C015 C 1.0 0.74930000(20000) 0.49569000(15000) -0.00686000(12000) 0.02530
C016 C 1.0 1.28830000(20000) 1.06115000(16000) 0.26886000(12000) 0.02490
C017 C 1.0 1.38100000(20000) 0.99186000(15000) 0.63982000(13000) 0.02653
C018 C 1.0 1.29420000(20000) 0.99479000(15000) 0.70499000(12000) 0.02777
C019 C 1.0 0.50500000(20000) 0.30602000(16000) 0.01964000(12000) 0.02713
C01A C 1.0 0.62220000(20000) 0.30316000(15000) 0.18269000(12000) 0.02650
C01B C 1.0 0.73900000(20000) 0.53205000(17000) -0.09172000(12000) 0.03017
C01C C 1.0 0.91400000(20000) 0.62203000(17000) -0.02336000(14000) 0.03210
C01D C 1.0 0.46950000(20000) 0.23197000(17000) -0.01398000(12000) 0.03163
C01E C 1.0 0.83860000(20000) 0.54220000(16000) 0.02656000(13000) 0.02910
C01F C 1.0 0.90790000(20000) 0.65632000(16000) -0.10783000(13000) 0.02953
C01G C 1.0 0.55980000(30000) 0.18821000(17000) -0.05885000(12000) 0.03537
C01H C 1.0 0.81820000(20000) 0.60953000(17000) -0.14039000(13000) 0.03100
C01I C 1.0 1.33030000(20000) 1.11981000(19000) 0.18187000(13000) 0.03397
C01J C 1.0 0.72610000(20000) 0.29152000(19000) -0.03373000(15000) 0.04063
C01K C 1.0 1.33770000(30000) 1.02704000(18000) 0.77450000(14000) 0.03923
C01L C 1.0 0.99680000(30000) 0.73870000(20000) -0.16204000(16000) 0.03940
C01M C 1.0 0.68800000(30000) 0.21950000(20000) -0.06840000(16000) 0.04710
C01N C 1.0 0.51970000(30000) 0.11110000(20000) -0.09797000(15000) 0.05390
H009 H 1.0 0.80518200(0) 0.55783400(0) 0.47626900(0) 0.02500
H00C H 1.0 1.20480400(0) 1.09501300(0) 0.44432000(0) 0.02700
H00D H 1.0 0.98924800(0) 0.86041900(0) 0.42930900(0) 0.02500
H00J H 1.0 0.85362900(0) 0.72197600(0) 0.46101700(0) 0.02500
H00K H 1.0 1.01923000(0) 0.59437300(0) 0.67577500(0) 0.02700
H00M H 1.0 0.68099100(0) 0.47501200(0) 0.38208500(0) 0.02400
H00N H 1.0 0.41314800(0) 0.21493600(0) 0.55054700(0) 0.02700
H00O H 1.0 0.58101100(0) 0.53409600(0) 0.25322600(0) 0.02800
H00P H 1.0 1.03760800(0) 0.91619700(0) 0.64314300(0) 0.02700
H00Q H 1.0 1.40232900(0) 0.95526100(0) 0.53525300(0) 0.02900
H00R H 1.0 1.15972400(0) 0.72958400(0) 0.64319500(0) 0.02600
H00S H 1.0 0.81774500(0) 0.52589000(0) 0.71571700(0) 0.02800
H00U H 1.0 1.23604900(0) 0.82604600(0) 0.39121600(0) 0.02800
H00V H 1.0 0.57780600(0) 0.22433000(0) 0.30053200(0) 0.03000
H00Z H 1.0 0.43044000(0) 0.24513100(0) 0.41078600(0) 0.02800
H010 H 1.0 1.10559200(0) 0.96757300(0) 0.74789600(0) 0.03100
H011 H 1.0 0.62002900(0) 0.55601600(0) 0.11641500(0) 0.02900
H012 H 1.0 0.67440300(0) 0.39047500(0) 0.74950600(0) 0.02700
H013 H 1.0 1.26998000(0) 1.18416900(0) 0.31112100(0) 0.03000
H014 H 1.0 1.29457600(0) 0.91718600(0) 0.25732800(0) 0.03100
H017 H 1.0 1.46673500(0) 1.01278700(0) 0.63781400(0) 0.03200
H019 H 1.0 0.44212100(0) 0.33516100(0) 0.04880300(0) 0.03200
H01A H 1.0 0.63409400(0) 0.24452900(0) 0.16561500(0) 0.03000
H01B H 1.0 0.67844600(0) 0.50380500(0) -0.11540100(0) 0.03400
H01C H 1.0 0.97037800(0) 0.65369300(0) 0.00036500(0) 0.03700
H01D H 1.0 0.38279500(0) 0.21134700(0) -0.00611100(0) 0.03800
H01E H 1.0 0.84756000(0) 0.51943900(0) 0.08267700(0) 0.03400
H01F H 1.0 1.25996300(0) 1.12245400(0) 0.14713200(0) 0.05200
H01G H 1.0 1.40713800(0) 1.08482400(0) 0.16517200(0) 0.05200
H01H H 1.0 0.81135100(0) 0.63114100(0) -0.19667100(0) 0.03700
H01I H 1.0 1.35056800(0) 1.18955100(0) 0.17782200(0) 0.05200
H01J H 1.0 0.81364000(0) 0.30973300(0) -0.03967800(0) 0.04500
H01K H 1.0 1.26702400(0) 1.06664700(0) 0.79246300(0) 0.05600
H01L H 1.0 1.41318000(0) 1.06906700(0) 0.75627000(0) 0.05600
H01M H 1.0 1.36056600(0) 0.96589100(0) 0.81892600(0) 0.05600
H01N H 1.0 1.01834700(0) 0.78438400(0) -0.13296000(0) 0.06100
H01O H 1.0 0.95210100(0) 0.77832300(0) -0.21006500(0) 0.06100
H01P H 1.0 1.07633000(0) 0.70561900(0) -0.17756100(0) 0.06100
H01Q H 1.0 0.75026300(0) 0.19165600(0) -0.09876500(0) 0.05200
H01R H 1.0 0.43456500(0) 0.08626600(0) -0.07528200(0) 0.07700
H01S H 1.0 0.58343600(0) 0.05322200(0) -0.08777500(0) 0.07700
H01T H 1.0 0.51559200(0) 0.14456300(0) -0.15577400(0) 0.07700
N005 N 1.0 1.17287000(16000) 0.89530000(13000) 0.51429000(10000) 0.02347
N006 N 1.0 0.67078000(18000) 0.41405000(13000) 0.04275000(10000) 0.02840
O004 O 1.0 0.49537000(15000) 0.26260000(12000) 0.69690000(8000) 0.02960

####################################################################### 
# 
# 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_20210111_36-tpa-fo
_database_code_depnum_ccdc_archive 'CCDC 2098468'
loop_
_audit_author_name
_audit_author_address
'zhongan li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_method           'generated by CrystalMaker X for Windows'
_cell_length_a                   9.051400(2)
_cell_length_b                   15.587600(5)
_cell_length_c                   17.758000(6)
_cell_angle_alpha                69.435000(30)
_cell_angle_beta                 88.203000(20)
_cell_angle_gamma                83.972000(20)

_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C005 C 1.0 0.82470000(19000) -0.05676000(12000) 0.65744000(10000) 0.02563
C006 C 1.0 0.73376000(18000) 0.02290000(12000) 0.61334000(10000) 0.02500
C007 C 1.0 0.68261000(18000) 0.07257000(12000) 0.66827000(10000) 0.02507
C008 C 1.0 0.77390000(19000) -0.01519000(12000) 0.49360000(10000) 0.02660
C009 C 1.0 0.56812000(19000) 0.18952000(12000) 0.71646000(10000) 0.02580
C00A C 1.0 0.74930000(19000) 0.00567000(12000) 0.40665000(10000) 0.02747
C00B C 1.0 0.48424000(19000) 0.28139000(12000) 0.69942000(10000) 0.02663
C00C C 1.0 0.59796000(18000) 0.15614000(12000) 0.65300000(10000) 0.02510
C00D C 1.0 0.08642000(19000) 0.70294000(13000) 0.40962000(11000) 0.02960
C00E C 1.0 0.19854000(19000) 0.59792000(12000) 0.56610000(10000) 0.02747
C00F C 1.0 0.70752000(19000) 0.04346000(12000) 0.53232000(10000) 0.02670
C00G C 1.0 0.73895000(19000) 0.02209000(12000) 0.74559000(10000) 0.02577
C00H C 1.0 0.62098000(19000) 0.13644000(12000) 0.79412000(10000) 0.02817
C00I C 1.0 0.86550000(20000) -0.09422000(12000) 0.53884000(11000) 0.02900
C00J C 1.0 0.83284000(19000) -0.06158000(12000) 0.74245000(10000) 0.02637
C00K C 1.0 0.89195000(19000) -0.11506000(12000) 0.62015000(11000) 0.02760
C00L C 1.0 0.50883000(19000) 0.35336000(12000) 0.62774000(11000) 0.02877
C00M C 1.0 0.73660000(20000) 0.09656000(13000) 0.35255000(11000) 0.02970
C00N C 1.0 0.70158000(19000) 0.04733000(13000) 0.24061000(10000) 0.02820
C00O C 1.0 0.38152000(19000) 0.30016000(13000) 0.75370000(11000) 0.02843
C00P C 1.0 0.70653000(19000) 0.05245000(12000) 0.80925000(10000) 0.02773
C00Q C 1.0 0.32914000(19000) 0.45758000(12000) 0.66397000(11000) 0.02860
C00R C 1.0 0.18399000(19000) 0.69435000(13000) 0.53819000(11000) 0.02990
C00S C 1.0 0.22180000(20000) 0.58251000(12000) 0.70837000(10000) 0.02740
C00T C 1.0 0.12803000(19000) 0.74464000(13000) 0.46213000(11000) 0.02893
C00V C 1.0 0.58170000(20000) 0.14546000(13000) 0.11173000(11000) 0.03017
C00W C 1.0 0.15700000(20000) 0.55522000(13000) 0.51414000(11000) 0.03037
C00X C 1.0 0.30460000(20000) 0.38674000(13000) 0.73567000(11000) 0.03043
C00Y C 1.0 0.33370000(20000) 0.57599000(13000) 0.76262000(11000) 0.03030
C00Z C 1.0 0.10390000(20000) 0.60672000(13000) 0.43762000(11000) 0.03257
C010 C 1.0 0.71490000(20000) -0.04379000(13000) 0.29360000(11000) 0.03110
C011 C 1.0 0.74170000(20000) 0.00478000(13000) 0.12060000(10000) 0.02913
C012 C 1.0 0.43410000(20000) 0.43997000(13000) 0.61063000(11000) 0.02873
C013 C 1.0 0.16550000(20000) 0.65251000(12000) 0.83381000(11000) 0.03013
C014 C 1.0 0.71420000(20000) 0.11710000(13000) 0.27130000(11000) 0.03023
C015 C 1.0 0.08190000(20000) 0.62523000(13000) 0.71653000(11000) 0.02990
C016 C 1.0 0.30500000(20000) 0.61060000(13000) 0.82416000(11000) 0.03197
C017 C 1.0 0.73870000(20000) -0.06384000(13000) 0.37496000(11000) 0.03010
C018 C 1.0 0.72000000(20000) -0.08808000(13000) 0.03856000(11000) 0.03113
C019 C 1.0 0.65580000(20000) -0.02743000(13000) 0.07438000(11000) 0.03110
C01A C 1.0 0.05520000(20000) 0.65950000(13000) 0.77821000(11000) 0.03113
C01B C 1.0 0.46050000(20000) 0.17942000(13000) 0.14704000(11000) 0.03187
C01C C 1.0 0.87050000(20000) -0.11974000(13000) 0.04868000(11000) 0.03200
C01D C 1.0 0.60750000(20000) 0.19056000(14000) 0.03003000(11000) 0.03453
C01E C 1.0 0.89200000(20000) -0.02633000(15000) 0.13112000(11000) 0.03713
C01F C 1.0 0.37100000(20000) 0.25748000(14000) 0.10234000(12000) 0.03667
C01G C 1.0 0.95410000(20000) -0.08778000(14000) 0.09583000(12000) 0.03690
C01H C 1.0 0.02820000(20000) 0.75855000(15000) 0.32618000(12000) 0.03863
C01I C 1.0 0.51550000(20000) 0.26811000(14000) -0.01392000(12000) 0.03710
C01J C 1.0 0.39710000(20000) 0.30386000(14000) 0.02140000(13000) 0.03790
C01K C 1.0 0.13360000(30000) 0.68891000(15000) 0.90107000(12000) 0.04113
C01L C 1.0 0.93960000(20000) -0.18439000(15000) 0.00873000(13000) 0.04167
C01P C 1.0 0.30080000(30000) 0.38980000(16000) -0.02628000(16000) 0.05190
H00C H 1.0 0.56135200(0) 0.18973500(0) 0.60155800(0) 0.03000
H00F H 1.0 0.64623000(0) 0.09587000(0) 0.50362800(0) 0.03200
H00H H 1.0 0.59840400(0) 0.15780700(0) 0.83629100(0) 0.03300
H00I H 1.0 0.90933500(0) -0.13348300(0) 0.51354400(0) 0.03400
H00K H 1.0 0.95365600(0) -0.16716600(0) 0.64904300(0) 0.03300
H00L H 1.0 0.57685600(0) 0.34259600(0) 0.59092100(0) 0.03400
H00M H 1.0 0.74334700(0) 0.14430200(0) 0.37183700(0) 0.03400
H00O H 1.0 0.36475500(0) 0.25401500(0) 0.80234800(0) 0.03400
H00P H 1.0 0.74100400(0) 0.01763200(0) 0.86086200(0) 0.03300
H00R H 1.0 0.21226100(0) 0.72486300(0) 0.57115100(0) 0.03400
H00T H 1.0 0.11785700(0) 0.80859000(0) 0.44551100(0) 0.03500
H00W H 1.0 0.16498400(0) 0.49126400(0) 0.53111100(0) 0.03500
H00X H 1.0 0.23566900(0) 0.39762900(0) 0.77202700(0) 0.03600
H00Y H 1.0 0.42782600(0) 0.54838000(0) 0.75756500(0) 0.03600
H00Z H 1.0 0.07913000(0) 0.57637100(0) 0.40380200(0) 0.03700
H010 H 1.0 0.70773000(0) -0.09136600(0) 0.27414900(0) 0.03600
H012 H 1.0 0.45397300(0) 0.48700500(0) 0.56313100(0) 0.03500
H014 H 1.0 0.70747300(0) 0.17810800(0) 0.23673300(0) 0.03700
H015 H 1.0 0.00630800(0) 0.63067100(0) 0.68034100(0) 0.03600
H016 H 1.0 0.38089300(0) 0.60572600(0) 0.85998900(0) 0.03800
H017 H 1.0 0.74789600(0) -0.12497300(0) 0.40927600(0) 0.03600
H018 H 1.0 0.66141700(0) -0.10808400(0) 0.00713300(0) 0.03600
H019 H 1.0 0.55481200(0) -0.00809300(0) 0.06753400(0) 0.03700
H01A H 1.0 -0.03860700(0) 0.68790000(0) 0.78276600(0) 0.03800
H01B H 1.0 0.43958600(0) 0.14946900(0) 0.20100100(0) 0.03800
H01C H 1.0 -0.00096900(0) 0.82082600(0) 0.32274600(0) 0.05900
H01D H 1.0 0.68660900(0) 0.16856000(0) 0.00492300(0) 0.04100
H01E H 1.0 0.95086600(0) -0.00574300(0) 0.16196800(0) 0.04200
H01F H 1.0 0.29143400(0) 0.27937500(0) 0.12720800(0) 0.04500
H01G H 1.0 1.05462200(0) -0.10829000(0) 0.10386800(0) 0.04200
H01H H 1.0 -0.05601600(0) 0.73215600(0) 0.31510700(0) 0.05900
H01I H 1.0 0.10467900(0) 0.75804700(0) 0.28757300(0) 0.05900
H01J H 1.0 0.53372900(0) 0.29686000(0) -0.06840600(0) 0.04600
H01K H 1.0 0.05641300(0) 0.65730700(0) 0.93431200(0) 0.06100
H01L H 1.0 0.10209700(0) 0.75364300(0) 0.87911600(0) 0.06100
H01M H 1.0 0.22191000(0) 0.67907300(0) 0.93280000(0) 0.06100
H01N H 1.0 0.88427200(0) -0.23698600(0) 0.02206400(0) 0.06000
H01O H 1.0 1.04036200(0) -0.20416000(0) 0.02708000(0) 0.06000
H01P H 1.0 0.93844500(0) -0.15339500(0) -0.04852200(0) 0.06000
H01Q H 1.0 0.20245300(0) 0.38750900(0) -0.00427900(0) 0.08300
H01R H 1.0 0.29644800(0) 0.39372500(0) -0.08135300(0) 0.08300
H01S H 1.0 0.34225200(0) 0.44286700(0) -0.02356000(0) 0.08300
N003 N 1.0 0.67661000(17000) 0.06725000(11000) 0.15736000(9000) 0.03170
N004 N 1.0 0.25031000(17000) 0.54637000(11000) 0.64529000(9000) 0.03100
O001 O 1.0 0.90162000(15000) -0.12095000(9000) 0.79795000(7000) 0.03247

####################################################################### 
# 
# 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_20210322_36dpa
_database_code_depnum_ccdc_archive 'CCDC 2098472'
loop_
_audit_author_name
_audit_author_address
'zhongan li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_audit_creation_method           'generated by CrystalMaker X for Windows'
_cell_length_a                   9.087100(1)
_cell_length_b                   17.414900(2)
_cell_length_c                   22.246900(2)
_cell_angle_alpha                70.583000(10)
_cell_angle_beta                 82.251000(10)
_cell_angle_gamma                85.927000(10)

_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C008 C 1.0 0.72526000(15000) 0.27766000(8000) 0.90121000(6000) 0.01773
C009 C 1.0 0.74117000(15000) 0.32183000(8000) 0.94274000(6000) 0.01783
C00A C 1.0 0.64919000(16000) 0.40313000(8000) 0.82202000(7000) 0.01823
C00B C 1.0 1.54563000(16000) 0.29232000(8000) 0.46318000(6000) 0.01870
C00C C 1.0 0.60481000(16000) 0.42958000(8000) 0.75627000(7000) 0.01990
C00D C 1.0 0.76420000(16000) 0.31686000(8000) 1.05275000(6000) 0.01910
C00E C 1.0 0.65255000(15000) 0.28763000(8000) 0.79006000(6000) 0.01803
C00F C 1.0 0.68014000(15000) 0.31838000(8000) 0.84188000(7000) 0.01770
C00G C 1.0 0.88900000(16000) 0.21219000(8000) 1.01211000(6000) 0.01877
C00H C 1.0 0.63825000(16000) 0.19842000(8000) 0.72931000(7000) 0.02047
C00I C 1.0 0.63166000(17000) 0.04995000(8000) 0.77593000(7000) 0.02087
C00J C 1.0 0.73242000(17000) 0.11562000(8000) 0.66228000(7000) 0.02000
C00K C 1.0 1.51203000(16000) 0.36495000(9000) 0.41612000(7000) 0.02090
C00L C 1.0 1.63838000(16000) 0.29257000(8000) 0.50778000(7000) 0.01940
C00M C 1.0 0.66793000(16000) 0.20980000(8000) 0.78592000(7000) 0.01917
C00N C 1.0 0.70439000(16000) 0.40619000(8000) 0.92345000(7000) 0.02087
C00O C 1.0 1.39916000(16000) 0.17337000(8000) 0.52370000(7000) 0.01953
C00P C 1.0 1.26776000(16000) 0.16894000(8000) 0.62621000(7000) 0.01940
C00Q C 1.0 0.60655000(15000) 0.35358000(8000) 0.73905000(7000) 0.01880
C00R C 1.0 0.88177000(17000) 0.33172000(9000) 1.08071000(7000) 0.02393
C00S C 1.0 1.00696000(16000) 0.20783000(9000) 0.96665000(7000) 0.01997
C00T C 1.0 1.50775000(17000) 0.19339000(8000) 0.41093000(7000) 0.02063
C00U C 1.0 0.57606000(17000) 0.34208000(9000) 0.68354000(7000) 0.02177
C00V C 1.0 1.65604000(17000) 0.43918000(8000) 0.46187000(7000) 0.02160
C00W C 1.0 1.56816000(17000) 0.43698000(9000) 0.41591000(7000) 0.02163
C00X C 1.0 1.20007000(16000) 0.19571000(9000) 0.68044000(7000) 0.01967
C00Y C 1.0 0.68011000(17000) 0.06609000(9000) 0.63285000(7000) 0.02310
C00Z C 1.0 0.59071000(17000) 0.26434000(9000) 0.67891000(7000) 0.02340
C010 C 1.0 1.08082000(17000) 0.07340000(9000) 1.03426000(7000) 0.02387
C011 C 1.0 0.73640000(17000) -0.01382000(9000) 0.78988000(7000) 0.02303
C012 C 1.0 0.65978000(16000) 0.44643000(8000) 0.86334000(7000) 0.01993
C013 C 1.0 1.39571000(17000) 0.16272000(9000) 0.38961000(7000) 0.02313
C014 C 1.0 1.56176000(18000) 0.15461000(8000) 0.29643000(7000) 0.02340
C015 C 1.0 1.19179000(16000) 0.27135000(9000) 0.68801000(7000) 0.02063
C016 C 1.0 1.10016000(17000) 0.13914000(9000) 0.97734000(7000) 0.02333
C017 C 1.0 1.13856000(17000) 0.12755000(9000) 0.72925000(7000) 0.02133
C018 C 1.0 0.85828000(17000) 0.16132000(9000) 0.63270000(7000) 0.02230
C019 C 1.0 1.34082000(16000) 0.21343000(8000) 0.56804000(7000) 0.01967
C01A C 1.0 0.92858000(17000) 0.15751000(9000) 0.57440000(7000) 0.02240
C01B C 1.0 0.87731000(17000) 0.10845000(9000) 0.54398000(7000) 0.02333
C01C C 1.0 0.86944000(17000) 0.14785000(9000) 1.06983000(7000) 0.02323
C01D C 1.0 1.06378000(17000) 0.42584000(9000) 0.70574000(7000) 0.02130
C01E C 1.0 1.14478000(17000) 0.36568000(9000) 0.81279000(7000) 0.02237
C01F C 1.0 0.50002000(18000) 0.04531000(9000) 0.81706000(7000) 0.02487
C01G C 1.0 0.75264000(18000) 0.06224000(9000) 0.57444000(7000) 0.02510
C01H C 1.0 0.71049000(19000) 0.37665000(9000) 1.15634000(7000) 0.02533
C01I C 1.0 1.37405000(17000) 0.08961000(8000) 0.53930000(7000) 0.02207
C01J C 1.0 1.69180000(16000) 0.36549000(9000) 0.50741000(7000) 0.02143
C01K C 1.0 0.94760000(17000) 0.42059000(9000) 0.67291000(7000) 0.02420
C01L C 1.0 0.61987000(17000) 0.33355000(9000) 1.07580000(7000) 0.02313
C01M C 1.0 1.64770000(18000) 0.20399000(9000) 0.37500000(7000) 0.02477
C01N C 1.0 1.67294000(18000) 0.18532000(9000) 0.31857000(7000) 0.02480
C01O C 1.0 1.12972000(18000) 0.50092000(9000) 0.69147000(7000) 0.02493
C01P C 1.0 1.12361000(17000) 0.27968000(9000) 0.74602000(7000) 0.02213
C01Q C 1.0 0.70945000(18000) -0.08068000(9000) 0.84521000(7000) 0.02543
C01R C 1.0 1.24456000(16000) 0.08513000(8000) 0.64179000(7000) 0.02030
C01S C 1.0 1.42363000(18000) 0.14311000(9000) 0.33328000(7000) 0.02570
C01T C 1.0 1.29699000(17000) 0.04578000(9000) 0.59794000(7000) 0.02257
C01U C 1.0 1.08966000(18000) 0.42864000(10000) 0.89510000(7000) 0.02597
C01V C 1.0 1.05442000(17000) 0.41535000(9000) 0.84061000(7000) 0.02250
C01W C 1.0 0.47602000(18000) -0.02134000(9000) 0.87236000(7000) 0.02723
C01X C 1.0 0.85458000(18000) 0.36130000(9000) 1.13209000(7000) 0.02777
C01Y C 1.0 0.59406000(18000) 0.36288000(9000) 1.12710000(7000) 0.02443
C01Z C 1.0 0.95877000(18000) 0.56535000(9000) 0.61332000(7000) 0.02537
C020 C 1.0 1.15941000(17000) 0.05568000(9000) 0.70675000(7000) 0.02257
C021 C 1.0 0.96540000(18000) 0.08024000(9000) 1.08037000(7000) 0.02507
C022 C 1.0 0.89602000(18000) 0.48960000(10000) 0.62735000(8000) 0.02637
C023 C 1.0 1.07619000(18000) 0.56932000(9000) 0.64610000(7000) 0.02570
C024 C 1.0 1.26919000(17000) 0.32677000(10000) 0.84197000(7000) 0.02633
C025 C 1.0 1.21604000(18000) 0.39225000(10000) 0.92358000(7000) 0.02760
C026 C 1.0 1.06367000(18000) 0.21123000(9000) 0.79505000(7000) 0.02600
C027 C 1.0 0.58055000(19000) -0.08518000(9000) 0.88772000(7000) 0.02627
C028 C 1.0 1.30249000(18000) 0.34004000(11000) 0.89669000(8000) 0.02830
C029 C 1.0 1.07028000(19000) 0.13586000(10000) 0.78650000(8000) 0.02630
C02A C 1.0 1.71440000(20000) 0.51855000(9000) 0.46058000(8000) 0.03030
C02B C 1.0 1.18100000(19000) -0.00182000(9000) 1.04497000(8000) 0.03063
C02C C 1.0 1.59050000(20000) 0.13559000(10000) 0.23461000(7000) 0.03047
C02D C 1.0 0.95450000(20000) 0.10683000(10000) 0.47998000(8000) 0.03163
C02G C 1.0 0.68120000(20000) 0.40771000(11000) 1.21268000(8000) 0.03700
C02H C 1.0 0.55620000(20000) -0.15612000(10000) 0.94931000(8000) 0.03533
C02I C 1.0 0.90290000(20000) 0.64049000(11000) 0.56389000(9000) 0.03490
C02K C 1.0 1.25870000(20000) 0.41076000(13000) 0.98026000(8000) 0.03983
H008 H 1.0 0.74499900(0) 0.22179400(0) 0.91374200(0) 0.02200
H00K H 1.0 1.45256200(0) 0.36510700(0) 0.38517800(0) 0.02600
H00L H 1.0 1.66483100(0) 0.24382800(0) 0.53797700(0) 0.02500
H00M H 1.0 0.69727800(0) 0.16611400(0) 0.81991200(0) 0.02400
H00N H 1.0 0.71019800(0) 0.43507000(0) 0.95145600(0) 0.02500
H00R H 1.0 0.97891200(0) 0.32188400(0) 1.06507600(0) 0.02900
H00S H 1.0 1.02370300(0) 0.25127000(0) 0.92871100(0) 0.02500
H00U H 1.0 0.54612500(0) 0.38582800(0) 0.64973000(0) 0.02700
H00W H 1.0 1.54644900(0) 0.48526700(0) 0.38411400(0) 0.02900
H00Y H 1.0 0.59649100(0) 0.03532800(0) 0.65203100(0) 0.02800
H00Z H 1.0 0.56876900(0) 0.25585300(0) 0.64200200(0) 0.02800
H011 H 1.0 0.82384700(0) -0.01178200(0) 0.76240300(0) 0.02800
H012 H 1.0 0.63718700(0) 0.50201500(0) 0.85091500(0) 0.02500
H013 H 1.0 1.30188000(0) 0.15525000(0) 0.41295100(0) 0.02900
H015 H 1.0 1.23092400(0) 0.31632000(0) 0.65504500(0) 0.02700
H016 H 1.0 1.17725100(0) 0.13683600(0) 0.94586900(0) 0.02800
H018 H 1.0 0.89505100(0) 0.19442400(0) 0.65219700(0) 0.02700
H019 H 1.0 1.35177500(0) 0.26915700(0) 0.55794200(0) 0.02500
H01A H 1.0 1.01194000(0) 0.18849500(0) 0.55522000(0) 0.02900
H01C H 1.0 0.79218600(0) 0.15023300(0) 1.10120800(0) 0.03000
H01F H 1.0 0.42823000(0) 0.08695900(0) 0.80739000(0) 0.03000
H01G H 1.0 0.71721500(0) 0.02819400(0) 0.55541200(0) 0.03000
H01I H 1.0 1.40954800(0) 0.06316800(0) 0.50993500(0) 0.02700
H01J H 1.0 1.75237600(0) 0.36517600(0) 0.53801700(0) 0.02600
H01K H 1.0 0.90409400(0) 0.37074200(0) 0.68141500(0) 0.03200
H01L H 1.0 0.54036300(0) 0.32498300(0) 1.05670400(0) 0.02800
H01M H 1.0 1.72435500(0) 0.22370500(0) 0.38905600(0) 0.03000
H01N H 1.0 1.76638000(0) 0.19349500(0) 0.29492200(0) 0.03100
H01O H 1.0 1.20935700(0) 0.50502900(0) 0.71235400(0) 0.03100
H01Q H 1.0 0.77931400(0) -0.12341900(0) 0.85400100(0) 0.03100
H01S H 1.0 1.34793600(0) 0.12174700(0) 0.31991700(0) 0.03100
H01T H 1.0 1.28090200(0) -0.00938900(0) 0.60756400(0) 0.02900
H01U H 1.0 1.02799200(0) 0.46237200(0) 0.91293900(0) 0.03300
H01V H 1.0 0.96933900(0) 0.44000300(0) 0.82257500(0) 0.02900
H01W H 1.0 0.38839200(0) -0.02345000(0) 0.89973800(0) 0.03300
H01X H 1.0 0.93417800(0) 0.37100500(0) 1.15058200(0) 0.03200
H01Y H 1.0 0.49694400(0) 0.37354300(0) 1.14222900(0) 0.03000
H021 H 1.0 0.95222200(0) 0.03826300(0) 1.11939200(0) 0.03300
H022 H 1.0 0.81794500(0) 0.48523100(0) 0.60572000(0) 0.03400
H023 H 1.0 1.12006800(0) 0.61910600(0) 0.63741300(0) 0.03200
H024 H 1.0 1.32952500(0) 0.29202200(0) 0.82470600(0) 0.03500
H026 H 1.0 1.01909400(0) 0.21665300(0) 0.83364300(0) 0.03600
H028 H 1.0 1.38487600(0) 0.31330600(0) 0.91593900(0) 0.03800
H029 H 1.0 1.02916500(0) 0.09099900(0) 0.81895400(0) 0.03700
H02A H 1.0 1.13571000(0) -0.04186000(0) 1.03294600(0) 0.04500
H02B H 1.0 1.19589300(0) -0.02359900(0) 1.08947200(0) 0.04500
H02C H 1.0 1.27504400(0) 0.01221400(0) 1.01928800(0) 0.04500
H02D H 1.0 0.96378800(0) 0.16152200(0) 0.45076900(0) 0.05000
H02E H 1.0 0.89731900(0) 0.07626900(0) 0.46300100(0) 0.05000
H02F H 1.0 1.05144100(0) 0.08168200(0) 0.48542400(0) 0.05000
H02G H 1.0 0.76391300(0) 0.39299800(0) 1.23734800(0) 0.05400
H02H H 1.0 0.59279900(0) 0.38397200(0) 1.23917400(0) 0.05400
H02I H 1.0 0.66838600(0) 0.46591600(0) 1.19737600(0) 0.05400
H02J H 1.0 0.63411000(0) -0.19648700(0) 0.94992200(0) 0.05600
H02K H 1.0 0.46207600(0) -0.17953700(0) 0.95185800(0) 0.05600
H02L H 1.0 0.55681000(0) -0.13739400(0) 0.98527700(0) 0.05600
H02M H 1.0 1.78924400(0) 0.53725400(0) 0.42457000(0) 0.04600
H02N H 1.0 1.75671500(0) 0.51064500(0) 0.49955700(0) 0.04600
H02O H 1.0 1.63445400(0) 0.55835400(0) 0.45680600(0) 0.04600
H02P H 1.0 1.58677300(0) 0.18515900(0) 0.19903300(0) 0.04500
H02Q H 1.0 1.51611500(0) 0.09974000(0) 0.23350000(0) 0.04500
H02R H 1.0 1.68685700(0) 0.10972400(0) 0.23184900(0) 0.04500
H02S H 1.0 0.84044200(0) 0.62479800(0) 0.53867800(0) 0.05800
H02T H 1.0 0.98583800(0) 0.66954200(0) 0.53641600(0) 0.05800
H02U H 1.0 0.84699700(0) 0.67490700(0) 0.58514800(0) 0.05800
H02V H 1.0 1.34763700(0) 0.44163300(0) 0.96756800(0) 0.06200
H02W H 1.0 1.27576900(0) 0.36071100(0) 1.01386400(0) 0.06200
H02X H 1.0 1.17979600(0) 0.44176300(0) 0.99552000(0) 0.06200
N004 N 1.0 0.79198000(14000) 0.28268000(7000) 1.00196000(6000) 0.02010
N005 N 1.0 1.48242000(14000) 0.21752000(7000) 0.46681000(6000) 0.02163
N006 N 1.0 0.65814000(15000) 0.12117000(7000) 0.72143000(6000) 0.02243
N007 N 1.0 1.11393000(15000) 0.35664000(8000) 0.75450000(6000) 0.02413
O001 O 1.0 0.57423000(13000) 0.49856000(6000) 0.72244000(5000) 0.02620
O002 O 1.0 1.11176000(13000) -0.01266000(6000) 0.73551000(6000) 0.02937

