#\#CIF_1.1

#  Archive CIF produced by XD routine XDCIF
#  Created on 24-Nov-23  at 10:01:35
#  Using CIFtbx version 2.6.2 16 Jun 1998

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.3
#  Request file    : C:\WinXD\lib\xd/xdcif.dat
#  CIF files read  : fft lsm geo


data_xd

_audit_creation_date           '24-Nov-23 T10:01:35-00:00'
_audit_creation_method         'XD routine XDCIF'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety           'C33 H21 N3'
_chemical_formula_sum              'C33 H21 N3'
_chemical_formula_weight           459.53
_chemical_melting_point            ?

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                          5.8332(12)
_cell_length_b                          9.0678(16)
_cell_length_c                          21.492(4)
_cell_angle_alpha                       79.684(13)
_cell_angle_beta                        89.420(16)
_cell_angle_gamma                       83.71(2)
_cell_volume                            1111.6(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      958
_cell_measurement_temperature      93(2)
_cell_measurement_theta_max        68.30
_cell_measurement_theta_min        25.80

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour              Colorless
_exptl_crystal_density_diffrn      1.373
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         Prism
_exptl_crystal_F_000               480
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.03

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu      0.630
_exptl_absorpt_correction_T_max    0.9814
_exptl_absorpt_correction_T_min    0.9397
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details     ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_reflns_av_R_equivalents    0.0294
_diffrn_reflns_av_unetI/netI       0.0277
_diffrn_reflns_Laue_measured_fraction_full  0.980
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              14568
_diffrn_reflns_point_group_measured_fraction_full  0.980
_diffrn_reflns_point_group_measured_fraction_max  0.976
_diffrn_reflns_theta_full          67.687
_diffrn_reflns_theta_max           68.218
_diffrn_reflns_theta_min           2.090
_diffrn_ambient_temperature        93.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.980
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_device_type    'Rigaku XtaLAB P200'
_diffrn_measurement_method         ?ω
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54187
_diffrn_source                     ?
_diffrn_source_current             30.0
_diffrn_source_power               1.2
_diffrn_source_voltage             40.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3089
_reflns_number_total               3945
_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)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'Volkov et al, (2006)'
_computing_molecular_graphics           'Volkov et al, (2006)'
_computing_publication_material         'Volkov et al, (2006)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details
;
        Aspherical atom refinement with UBDB
;
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo²w2² + sqrt(w2²))]²
        where
     calc w2 = q/[s²(Fo²) + (0.09 P)² + 0.10 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_refine_ls_extinction_method            none
_refine_ls_number_reflns                3228
_refine_ls_number_parameters            346
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.047
_refine_ls_R_factor_gt                  0.027
_refine_ls_wR_factor_ref                0.043
_refine_ls_goodness_of_fit_ref          2.24
_refine_ls_shift/su_max                 0
_refine_diff_density_max                0.14
_refine_diff_density_min                -0.129
_refine_diff_density_rms                0.034

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_symmetry_multiplicity
N(1) N -0.60948(16) 0.55229(10) 0.72182(4) 0.018 Uani 1 2
N(2) N 0.53097(17) -0.16161(10) 0.58672(4) 0.022 Uani 1 2
N(3) N 0.70188(17) 0.13086(10) 0.99029(4) 0.022 Uani 1 2
C(1) C -0.47913(19) 0.56044(11) 0.77181(5) 0.017 Uani 1 2
C(2) C -0.24392(18) 0.50838(11) 0.77733(4) 0.014 Uani 1 2
C(3) C -0.14296(18) 0.44829(11) 0.72663(5) 0.015 Uani 1 2
C(4) C -0.27604(18) 0.43690(11) 0.67419(4) 0.015 Uani 1 2
C(5) C -0.51031(19) 0.49094(11) 0.67467(5) 0.017 Uani 1 2
C(6) C -0.1516(2) 0.34508(14) 0.51108(5) 0.027 Uani 1 2
C(7) C -0.2546(2) 0.41297(13) 0.55916(5) 0.023 Uani 1 2
C(8) C -0.17140(18) 0.36948(11) 0.62132(5) 0.016 Uani 1 2
C(9) C 0.01642(18) 0.25781(11) 0.63365(4) 0.015 Uani 1 2
C(10) C 0.12392(19) 0.19110(11) 0.58532(5) 0.016 Uani 1 2
C(11) C 0.0375(2) 0.23586(13) 0.52357(5) 0.023 Uani 1 2
C(12) C 0.3619(2) -0.05001(12) 0.57050(5) 0.02 Uani 1 2
C(13) C 0.32164(19) 0.07389(11) 0.60159(4) 0.016 Uani 1 2
C(14) C 0.47175(19) 0.07904(11) 0.65119(4) 0.015 Uani 1 2
C(15) C 0.64689(19) -0.03809(11) 0.67006(4) 0.015 Uani 1 2
C(16) C 0.6684(2) -0.15602(12) 0.63554(5) 0.02 Uani 1 2
C(17) C 1.15511(19) -0.09406(11) 0.78383(5) 0.019 Uani 1 2
C(18) C 1.02369(19) -0.10384(11) 0.73112(5) 0.017 Uani 1 2
C(19) C 0.79466(19) -0.03714(11) 0.72543(4) 0.015 Uani 1 2
C(20) C 0.70213(18) 0.03256(11) 0.77478(5) 0.015 Uani 1 2
C(21) C 0.83191(19) 0.04101(11) 0.82828(5) 0.016 Uani 1 2
C(22) C 1.06358(19) -0.02166(11) 0.83194(5) 0.018 Uani 1 2
C(23) C 0.7992(2) 0.07135(12) 0.94241(5) 0.02 Uani 1 2
C(24) C 0.71990(19) 0.11077(11) 0.87973(5) 0.016 Uani 1 2
C(25) C 0.52856(19) 0.21883(11) 0.86765(4) 0.015 Uani 1 2
C(26) C 0.42195(19) 0.28198(11) 0.91676(4) 0.015 Uani 1 2
C(27) C 0.5173(2) 0.23277(12) 0.97756(5) 0.019 Uani 1 2
C(28) C 0.0057(2) 0.63191(11) 0.91950(5) 0.019 Uani 1 2
C(29) C 0.1864(2) 0.51860(12) 0.93656(5) 0.018 Uani 1 2
C(30) C 0.22320(18) 0.39929(11) 0.90296(4) 0.015 Uani 1 2
C(31) C 0.07386(18) 0.39709(11) 0.85257(4) 0.015 Uani 1 2
C(32) C -0.10467(18) 0.51248(11) 0.83384(4) 0.014 Uani 1 2
C(33) C -0.13935(19) 0.63000(11) 0.86853(4) 0.017 Uani 1 2
H(1A) H -0.564089 0.60838 0.81019 0.037(4) Uiso 1 2
H(3A) H 0.043051 0.417251 0.728115 0.027(3) Uiso 1 2
H(5A) H -0.625137 0.48576 0.635609 0.044(4) Uiso 1 2
H(6A) H -0.21949 0.381409 0.463074 0.061(5) Uiso 1 2
H(7A) H -0.400548 0.499482 0.548 0.045(4) Uiso 1 2
H(9A) H 0.076374 0.21598 0.682118 0.025(3) Uiso 1 2
H(11A) H 0.116942 0.192784 0.483339 0.050(4) Uiso 1 2
H(12A) H 0.248011 -0.06077 0.532039 0.047(4) Uiso 1 2
H(14A) H 0.452363 0.176011 0.675068 0.033(4) Uiso 1 2
H(16A) H 0.799877 -0.2509 0.649827 0.048(4) Uiso 1 2
H(17A) H 1.334076 -0.144281 0.787717 0.040(4) Uiso 1 2
H(18A) H 1.100351 -0.161229 0.694254 0.031(3) Uiso 1 2
H(20A) H 0.520195 0.076189 0.773447 0.027(3) Uiso 1 2
H(22A) H 1.173906 -0.017412 0.872074 0.041(4) Uiso 1 2
H(23A) H 0.950749 -0.010849 0.953116 0.046(4) Uiso 1 2
H(25A) H 0.462002 0.259677 0.819745 0.028(3) Uiso 1 2
H(27A) H 0.445815 0.273047 1.019291 0.046(4) Uiso 1 2
H(28A) H -0.014072 0.726439 0.944821 0.043(4) Uiso 1 2
H(29A) H 0.304376 0.518892 0.975544 0.033(4) Uiso 1 2
H(31A) H 0.098784 0.303383 0.826857 0.029(3) Uiso 1 2
H(33A) H -0.270644 0.724212 0.852919 0.031(3) Uiso 1 2



#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
    _atom_rho_multipole_atom_label
    _atom_rho_multipole_coeff_Pv
    _atom_rho_multipole_coeff_P00
    _atom_rho_multipole_coeff_P11
    _atom_rho_multipole_coeff_P1-1
    _atom_rho_multipole_coeff_P10
    _atom_rho_multipole_coeff_P20
    _atom_rho_multipole_coeff_P21
    _atom_rho_multipole_coeff_P2-1
    _atom_rho_multipole_coeff_P22
    _atom_rho_multipole_coeff_P2-2
    _atom_rho_multipole_coeff_P30
    _atom_rho_multipole_coeff_P31
    _atom_rho_multipole_coeff_P3-1
    _atom_rho_multipole_coeff_P32
    _atom_rho_multipole_coeff_P3-2
    _atom_rho_multipole_coeff_P33
    _atom_rho_multipole_coeff_P3-3
    _atom_rho_multipole_coeff_P40
    _atom_rho_multipole_coeff_P41
    _atom_rho_multipole_coeff_P4-1
    _atom_rho_multipole_coeff_P42
    _atom_rho_multipole_coeff_P4-2
    _atom_rho_multipole_coeff_P43
    _atom_rho_multipole_coeff_P4-3
    _atom_rho_multipole_coeff_P44
    _atom_rho_multipole_coeff_P4-4
    _atom_rho_multipole_kappa
    _atom_rho_multipole_kappa_prime0
    _atom_rho_multipole_kappa_prime1
    _atom_rho_multipole_kappa_prime2
    _atom_rho_multipole_kappa_prime3
    _atom_rho_multipole_kappa_prime4
N(1) 5.0094 0 -0.135 0 0 -0.095 0 0 0.078 0 0 -0.023 0 0 0 -0.075 0 -0.004 0 0 0
0 0 0 -0.021 0 0.99 1.045 1.045 1.045 1.045 1.045
N(2) 5.0094 0 -0.135 0 0 -0.095 0 0 0.078 0 0 -0.023 0 0 0 -0.075 0 -0.004 0 0 0
0 0 0 -0.021 0 0.99 1.045 1.045 1.045 1.045 1.045
N(3) 5.0094 0 -0.135 0 0 -0.095 0 0 0.078 0 0 -0.023 0 0 0 -0.075 0 -0.004 0 0 0
0 0 0 -0.021 0 0.99 1.045 1.045 1.045 1.045 1.045
C(1) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(2) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(3) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(4) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(5) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(6) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(7) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(8) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0 -0.014
0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(9) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(10) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(11) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(12) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(13) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(14) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(15) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(16) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(17) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(18) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(19) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(20) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(21) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(22) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(23) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(24) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(25) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(26) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(27) 3.9844 0 0.066 0 0 -0.217 0 0 -0.019 0 0 0.019 -0.016 0 0 -0.331 0 0.041 0
0 -0.013 -0.02 0 0 0 -0.023 1.003 0.886 0.886 0.886 0.886 0.886
C(28) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(29) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(30) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(31) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
C(32) 4.0324 0 0.05 0 0 -0.18 0 0 -0.036 0 0 0.025 0 0 0 -0.29 0 0.018 0 0
-0.014 0 0 0 0 0 0.999 0.886 0.886 0.886 0.886 0.886
C(33) 3.9164 0 0.058 0 0 -0.181 0 0 -0.03 0 0 0.03 0 0 0 -0.264 0 0.02 0 0 -0.02
0 0 0 0 0 1.005 0.908 0.908 0.908 0.908 0.908
H(1A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(3A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(5A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(6A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(7A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(9A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(11A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(12A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(14A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(16A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(17A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(18A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(20A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(22A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(23A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(25A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(27A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(28A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(29A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(31A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159
H(33A) 1.0444 0 0 0 0.179 0.084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.108
1.159 1.159 1.159 1.159 1.159

loop_
    _atom_local_axes_atom_label
    _atom_local_axes_atom0
    _atom_local_axes_ax1
    _atom_local_axes_atom1
    _atom_local_axes_atom2
    _atom_local_axes_ax2
N(1) DUM0 X N(1) C(5) Y
N(2) DUM1 X N(2) C(12) Y
N(3) DUM2 X N(3) C(27) Y
C(1) DUM0 X C(1) N(1) Y
C(2) DUM0 X C(2) C(1) Y
C(3) DUM0 X C(3) C(2) Y
C(4) DUM0 X C(4) C(5) Y
C(5) DUM0 X C(5) N(1) Y
C(6) DUM3 X C(6) C(11) Y
C(7) DUM3 X C(7) C(6) Y
C(8) DUM3 X C(8) C(9) Y
C(9) DUM3 X C(9) C(8) Y
C(10) DUM3 X C(10) C(11) Y
C(11) DUM3 X C(11) C(6) Y
C(12) DUM1 X C(12) N(2) Y
C(13) DUM1 X C(13) C(14) Y
C(14) DUM1 X C(14) C(15) Y
C(15) DUM1 X C(15) C(14) Y
C(16) DUM1 X C(16) N(2) Y
C(17) DUM4 X C(17) C(22) Y
C(18) DUM4 X C(18) C(17) Y
C(19) DUM4 X C(19) C(18) Y
C(20) DUM4 X C(20) C(21) Y
C(21) DUM4 X C(21) C(22) Y
C(22) DUM4 X C(22) C(17) Y
C(23) DUM2 X C(23) N(3) Y
C(24) DUM2 X C(24) C(25) Y
C(25) DUM2 X C(25) C(24) Y
C(26) DUM2 X C(26) C(25) Y
C(27) DUM2 X C(27) N(3) Y
C(28) DUM5 X C(28) C(29) Y
C(29) DUM5 X C(29) C(28) Y
C(30) DUM5 X C(30) C(31) Y
C(31) DUM5 X C(31) C(32) Y
C(32) DUM5 X C(32) C(31) Y
C(33) DUM5 X C(33) C(28) Y
H(1A) C(1) Z H(1A) N(1) Y
H(3A) C(3) Z H(3A) C(2) Y
H(5A) C(5) Z H(5A) N(1) Y
H(6A) C(6) Z H(6A) C(11) Y
H(7A) C(7) Z H(7A) C(6) Y
H(9A) C(9) Z H(9A) C(8) Y
H(11A) C(11) Z H(11A) C(6) Y
H(12A) C(12) Z H(12A) N(2) Y
H(14A) C(14) Z H(14A) C(15) Y
H(16A) C(16) Z H(16A) N(2) Y
H(17A) C(17) Z H(17A) C(22) Y
H(18A) C(18) Z H(18A) C(17) Y
H(20A) C(20) Z H(20A) C(21) Y
H(22A) C(22) Z H(22A) C(17) Y
H(23A) C(23) Z H(23A) N(3) Y
H(25A) C(25) Z H(25A) C(24) Y
H(27A) C(27) Z H(27A) N(3) Y
H(28A) C(28) Z H(28A) C(29) Y
H(29A) C(29) Z H(29A) C(28) Y
H(31A) C(31) Z H(31A) C(32) Y
H(33A) C(33) Z H(33A) C(28) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
N(1) C(1) 1.3398(13) 1_555 1_555 yes
N(1) C(5) 1.3380(14) 1_555 1_555 yes
N(2) C(12) 1.3343(15) 1_555 1_555 yes
N(2) C(16) 1.3384(14) 1_555 1_555 yes
N(3) C(23) 1.3388(14) 1_555 1_555 yes
N(3) C(27) 1.3361(14) 1_555 1_555 yes
C(1) C(2) 1.4002(15) 1_555 1_555 yes
C(1) H(1A) 1.0900(10) 1_555 1_555 yes
C(2) C(3) 1.4003(14) 1_555 1_555 yes
C(2) C(32) 1.4761(13) 1_555 1_555 yes
C(3) C(4) 1.4001(13) 1_555 1_555 yes
C(3) H(3A) 1.0900(11) 1_555 1_555 yes
C(4) C(5) 1.4009(15) 1_555 1_555 yes
C(4) C(8) 1.4800(14) 1_555 1_555 yes
C(5) H(5A) 1.0900(10) 1_555 1_555 yes
C(6) C(7) 1.3935(16) 1_555 1_555 yes
C(6) C(11) 1.3933(16) 1_555 1_555 yes
C(6) H(6A) 1.0900(11) 1_555 1_555 yes
C(7) C(8) 1.3995(14) 1_555 1_555 yes
C(7) H(7A) 1.0900(11) 1_555 1_555 yes
C(8) C(9) 1.4009(15) 1_555 1_555 yes
C(9) C(10) 1.4024(14) 1_555 1_555 yes
C(9) H(9A) 1.0900(9) 1_555 1_555 yes
C(10) C(11) 1.3984(14) 1_555 1_555 yes
C(10) C(13) 1.4794(15) 1_555 1_555 yes
C(11) H(11A) 1.0900(11) 1_555 1_555 yes
C(12) C(13) 1.4043(14) 1_555 1_555 yes
C(12) H(12A) 1.0900(10) 1_555 1_555 yes
C(13) C(14) 1.3967(14) 1_555 1_555 yes
C(14) C(15) 1.3973(15) 1_555 1_555 yes
C(14) H(14A) 1.0900(10) 1_555 1_555 yes
C(15) C(16) 1.4009(14) 1_555 1_555 yes
C(15) C(19) 1.4784(14) 1_555 1_555 yes
C(16) H(16A) 1.0900(11) 1_555 1_555 yes
C(17) C(18) 1.3955(14) 1_555 1_555 yes
C(17) C(22) 1.3930(15) 1_555 1_555 yes
C(17) H(17A) 1.0900(11) 1_555 1_555 yes
C(18) C(19) 1.4019(15) 1_555 1_555 yes
C(18) H(18A) 1.0900(10) 1_555 1_555 yes
C(19) C(20) 1.4033(14) 1_555 1_555 yes
C(20) C(21) 1.4012(13) 1_555 1_555 yes
C(20) H(20A) 1.0900(11) 1_555 1_555 yes
C(21) C(22) 1.4048(15) 1_555 1_555 yes
C(21) C(24) 1.4815(14) 1_555 1_555 yes
C(22) H(22A) 1.0900(10) 1_555 1_555 yes
C(23) C(24) 1.4002(14) 1_555 1_555 yes
C(23) H(23A) 1.0900(11) 1_555 1_555 yes
C(24) C(25) 1.3959(15) 1_555 1_555 yes
C(25) C(26) 1.3976(14) 1_555 1_555 yes
C(25) H(25A) 1.0900(9) 1_555 1_555 yes
C(26) C(27) 1.4028(14) 1_555 1_555 yes
C(26) C(30) 1.4790(15) 1_555 1_555 yes
C(27) H(27A) 1.0900(10) 1_555 1_555 yes
C(28) C(29) 1.3919(16) 1_555 1_555 yes
C(28) C(33) 1.3946(14) 1_555 1_555 yes
C(28) H(28A) 1.0900(10) 1_555 1_555 yes
C(29) C(30) 1.4014(14) 1_555 1_555 yes
C(29) H(29A) 1.0900(10) 1_555 1_555 yes
C(30) C(31) 1.4009(14) 1_555 1_555 yes
C(31) C(32) 1.4001(14) 1_555 1_555 yes
C(31) H(31A) 1.0900(9) 1_555 1_555 yes
C(32) C(33) 1.4023(14) 1_555 1_555 yes
C(33) H(33A) 1.0900(10) 1_555 1_555 yes

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_2
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C(1) N(1) C(5) 118.43(9) 1_555 1_555 1_555 yes
C(12) N(2) C(16) 118.36(9) 1_555 1_555 1_555 yes
C(23) N(3) C(27) 118.06(8) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 123.46(9) 1_555 1_555 1_555 yes
N(1) C(1) H(1A) 117.28(10) 1_555 1_555 1_555 yes
C(2) C(1) H(1A) 119.25(9) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116.98(9) 1_555 1_555 1_555 yes
C(1) C(2) C(32) 122.84(9) 1_555 1_555 1_555 yes
C(3) C(2) C(32) 120.18(9) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.63(10) 1_555 1_555 1_555 yes
C(2) C(3) H(3A) 117.92(9) 1_555 1_555 1_555 yes
C(4) C(3) H(3A) 121.35(9) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 116.95(9) 1_555 1_555 1_555 yes
C(3) C(4) C(8) 120.81(9) 1_555 1_555 1_555 yes
C(5) C(4) C(8) 122.24(9) 1_555 1_555 1_555 yes
N(1) C(5) C(4) 123.52(9) 1_555 1_555 1_555 yes
N(1) C(5) H(5A) 115.22(10) 1_555 1_555 1_555 yes
C(4) C(5) H(5A) 121.26(10) 1_555 1_555 1_555 yes
C(7) C(6) C(11) 120.98(10) 1_555 1_555 1_555 yes
C(7) C(6) H(6A) 118.48(11) 1_555 1_555 1_555 yes
C(11) C(6) H(6A) 120.52(10) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 120.03(10) 1_555 1_555 1_555 yes
C(6) C(7) H(7A) 119.54(9) 1_555 1_555 1_555 yes
C(8) C(7) H(7A) 120.43(10) 1_555 1_555 1_555 yes
C(4) C(8) C(7) 122.18(9) 1_555 1_555 1_555 yes
C(4) C(8) C(9) 119.21(8) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 118.61(9) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 121.69(9) 1_555 1_555 1_555 yes
C(8) C(9) H(9A) 120.04(9) 1_555 1_555 1_555 yes
C(10) C(9) H(9A) 118.18(9) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 118.75(10) 1_555 1_555 1_555 yes
C(9) C(10) C(13) 118.92(8) 1_555 1_555 1_555 yes
C(11) C(10) C(13) 122.32(9) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 119.91(10) 1_555 1_555 1_555 yes
C(6) C(11) H(11A) 117.21(9) 1_555 1_555 1_555 yes
C(10) C(11) H(11A) 122.81(10) 1_555 1_555 1_555 yes
N(2) C(12) C(13) 123.46(9) 1_555 1_555 1_555 yes
N(2) C(12) H(12A) 116.48(9) 1_555 1_555 1_555 yes
C(13) C(12) H(12A) 120.02(10) 1_555 1_555 1_555 yes
C(10) C(13) C(12) 122.35(9) 1_555 1_555 1_555 yes
C(10) C(13) C(14) 120.63(9) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 116.96(10) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 120.68(9) 1_555 1_555 1_555 yes
C(13) C(14) H(14A) 119.44(9) 1_555 1_555 1_555 yes
C(15) C(14) H(14A) 119.87(9) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 116.88(9) 1_555 1_555 1_555 yes
C(14) C(15) C(19) 120.39(9) 1_555 1_555 1_555 yes
C(16) C(15) C(19) 122.70(9) 1_555 1_555 1_555 yes
N(2) C(16) C(15) 123.60(10) 1_555 1_555 1_555 yes
N(2) C(16) H(16A) 117.51(9) 1_555 1_555 1_555 yes
C(15) C(16) H(16A) 118.86(10) 1_555 1_555 1_555 yes
C(18) C(17) C(22) 121.71(10) 1_555 1_555 1_555 yes
C(18) C(17) H(17A) 119.46(10) 1_555 1_555 1_555 yes
C(22) C(17) H(17A) 118.83(9) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 119.61(9) 1_555 1_555 1_555 yes
C(17) C(18) H(18A) 119.95(10) 1_555 1_555 1_555 yes
C(19) C(18) H(18A) 120.42(9) 1_555 1_555 1_555 yes
C(15) C(19) C(18) 122.86(9) 1_555 1_555 1_555 yes
C(15) C(19) C(20) 118.84(9) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 118.31(9) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 122.41(10) 1_555 1_555 1_555 yes
C(19) C(20) H(20A) 119.63(9) 1_555 1_555 1_555 yes
C(21) C(20) H(20A) 117.86(9) 1_555 1_555 1_555 yes
C(20) C(21) C(22) 118.35(9) 1_555 1_555 1_555 yes
C(20) C(21) C(24) 119.39(9) 1_555 1_555 1_555 yes
C(22) C(21) C(24) 122.24(9) 1_555 1_555 1_555 yes
C(17) C(22) C(21) 119.55(9) 1_555 1_555 1_555 yes
C(17) C(22) H(22A) 118.66(10) 1_555 1_555 1_555 yes
C(21) C(22) H(22A) 121.77(10) 1_555 1_555 1_555 yes
N(3) C(23) C(24) 123.76(10) 1_555 1_555 1_555 yes
N(3) C(23) H(23A) 117.60(9) 1_555 1_555 1_555 yes
C(24) C(23) H(23A) 118.64(10) 1_555 1_555 1_555 yes
C(21) C(24) C(23) 121.92(9) 1_555 1_555 1_555 yes
C(21) C(24) C(25) 121.11(8) 1_555 1_555 1_555 yes
C(23) C(24) C(25) 116.97(9) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 120.59(9) 1_555 1_555 1_555 yes
C(24) C(25) H(25A) 121.34(9) 1_555 1_555 1_555 yes
C(26) C(25) H(25A) 118.03(10) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 117.01(10) 1_555 1_555 1_555 yes
C(25) C(26) C(30) 119.95(9) 1_555 1_555 1_555 yes
C(27) C(26) C(30) 123.00(9) 1_555 1_555 1_555 yes
N(3) C(27) C(26) 123.61(9) 1_555 1_555 1_555 yes
N(3) C(27) H(27A) 113.37(9) 1_555 1_555 1_555 yes
C(26) C(27) H(27A) 123.01(10) 1_555 1_555 1_555 yes
C(29) C(28) C(33) 120.90(9) 1_555 1_555 1_555 yes
C(29) C(28) H(28A) 118.72(9) 1_555 1_555 1_555 yes
C(33) C(28) H(28A) 120.26(10) 1_555 1_555 1_555 yes
C(28) C(29) C(30) 120.12(9) 1_555 1_555 1_555 yes
C(28) C(29) H(29A) 122.28(9) 1_555 1_555 1_555 yes
C(30) C(29) H(29A) 117.60(10) 1_555 1_555 1_555 yes
C(26) C(30) C(29) 121.90(9) 1_555 1_555 1_555 yes
C(26) C(30) C(31) 119.52(9) 1_555 1_555 1_555 yes
C(29) C(30) C(31) 118.48(9) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 121.96(9) 1_555 1_555 1_555 yes
C(30) C(31) H(31A) 118.97(9) 1_555 1_555 1_555 yes
C(32) C(31) H(31A) 119.07(9) 1_555 1_555 1_555 yes
C(2) C(32) C(31) 118.88(8) 1_555 1_555 1_555 yes
C(2) C(32) C(33) 122.59(9) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 118.49(9) 1_555 1_555 1_555 yes
C(28) C(33) C(32) 120.01(10) 1_555 1_555 1_555 yes
C(28) C(33) H(33A) 120.33(9) 1_555 1_555 1_555 yes
C(32) C(33) H(33A) 119.46(9) 1_555 1_555 1_555 yes

