# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_radical_c6_c6
_database_code_depnum_ccdc_archive 'CCDC 2250028'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N6'
_chemical_formula_weight         526.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.12530(10)
_cell_length_b                   11.2591(2)
_cell_length_c                   13.6478(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0200(10)
_cell_angle_gamma                90
_cell_volume                     1402.21(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14094
_cell_measurement_theta_min      5.0810
_cell_measurement_theta_max      78.5480

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.792
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20352
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.092
_diffrn_reflns_theta_max         78.515
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2859
_reflns_number_gt                2656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.5288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2859
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.68079(9) 0.58849(7) 0.46167(6) 0.01711(19) Uani 1 1 d . . . . .
C1 C 0.77003(11) 0.52513(9) 0.53022(7) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.54890(9) 0.70389(8) 0.30690(6) 0.01950(19) Uani 1 1 d . . . . .
C2 C 0.74833(11) 0.40373(9) 0.54255(8) 0.0211(2) Uani 1 1 d . . . . .
H2 H 0.671664 0.364173 0.508583 0.025 Uiso 1 1 calc R U . . .
N2 N 0.65524(9) 0.52779(7) 0.37574(6) 0.01823(19) Uani 1 1 d . . . . .
C3 C 0.84027(12) 0.34106(10) 0.60521(8) 0.0253(2) Uani 1 1 d . . . . .
H3 H 0.825556 0.258345 0.614786 0.030 Uiso 1 1 calc R U . . .
C4 C 0.95341(12) 0.39859(10) 0.65386(7) 0.0246(2) Uani 1 1 d . . . . .
H4 H 1.016249 0.355112 0.696220 0.030 Uiso 1 1 calc R U . . .
C5 C 0.97482(11) 0.51946(10) 0.64070(7) 0.0224(2) Uani 1 1 d . . . . .
H5 H 1.052331 0.558609 0.674130 0.027 Uiso 1 1 calc R U . . .
C6 C 0.88342(11) 0.58346(9) 0.57886(7) 0.0190(2) Uani 1 1 d . . . . .
H6 H 0.898034 0.666273 0.569778 0.023 Uiso 1 1 calc R U . . .
C7 C 0.62737(10) 0.70164(9) 0.47749(7) 0.0162(2) Uani 1 1 d . . . . .
C8 C 0.56328(10) 0.75944(9) 0.39584(7) 0.0167(2) Uani 1 1 d . . . . .
C9 C 0.59125(10) 0.59020(9) 0.30471(7) 0.0173(2) Uani 1 1 d . . . . .
C10 C 0.62970(11) 0.75921(9) 0.56861(7) 0.0183(2) Uani 1 1 d . . . . .
H10 H 0.665594 0.718960 0.624895 0.022 Uiso 1 1 calc R U . . .
C11 C 0.57977(11) 0.87434(9) 0.57625(7) 0.0183(2) Uani 1 1 d . . . . .
H11 H 0.583420 0.912660 0.638222 0.022 Uiso 1 1 calc R U . . .
C12 C 0.52339(10) 0.93728(8) 0.49512(7) 0.0163(2) Uani 1 1 d . . . . .
C13 C 0.51281(11) 0.87616(9) 0.40673(7) 0.0180(2) Uani 1 1 d . . . . .
H13 H 0.469905 0.914937 0.351960 0.022 Uiso 1 1 calc R U . . .
C14 C 0.56659(11) 0.52471(9) 0.20803(7) 0.0203(2) Uani 1 1 d . . . . .
C15 C 0.61740(12) 0.39550(10) 0.21300(8) 0.0249(2) Uani 1 1 d . . . . .
H15A H 0.599861 0.356915 0.149703 0.037 Uiso 1 1 calc R U . . .
H15B H 0.562619 0.353751 0.264249 0.037 Uiso 1 1 calc R U . . .
H15C H 0.722318 0.392977 0.228221 0.037 Uiso 1 1 calc R U . . .
C16 C 0.40198(13) 0.52842(11) 0.18497(9) 0.0307(3) Uani 1 1 d . . . . .
H16A H 0.383996 0.490784 0.121347 0.046 Uiso 1 1 calc R U . . .
H16B H 0.368901 0.611189 0.182836 0.046 Uiso 1 1 calc R U . . .
H16C H 0.347954 0.485657 0.236017 0.046 Uiso 1 1 calc R U . . .
C17 C 0.65236(15) 0.59065(11) 0.12798(8) 0.0321(3) Uani 1 1 d . . . . .
H17A H 0.636075 0.551677 0.064695 0.048 Uiso 1 1 calc R U . . .
H17B H 0.757137 0.589176 0.143721 0.048 Uiso 1 1 calc R U . . .
H17C H 0.618622 0.673167 0.124426 0.048 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
N1 N2 1.3772(11) . ?
N1 C7 1.3810(13) . ?
N1 C1 1.4308(12) . ?
C1 C2 1.3913(14) . ?
C1 C6 1.3937(14) . ?
N4 C9 1.3375(13) . ?
N4 C8 1.3718(12) . ?
C2 C3 1.3902(15) . ?
C2 H2 0.9500 . ?
N2 C9 1.3320(13) . ?
C3 C4 1.3877(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3865(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3880(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.4026(13) . ?
C7 C8 1.4166(13) . ?
C8 C13 1.4005(14) . ?
C9 C14 1.5282(13) . ?
C10 C11 1.3780(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.4116(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.3920(14) . ?
C12 C12 1.4816(19) 3_676 ?
C13 H13 0.9500 . ?
C14 C15 1.5284(14) . ?
C14 C16 1.5352(15) . ?
C14 C17 1.5356(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
N2 N1 C7 122.09(8) . . ?
N2 N1 C1 113.93(8) . . ?
C7 N1 C1 123.96(8) . . ?
C2 C1 C6 120.74(9) . . ?
C2 C1 N1 119.20(9) . . ?
C6 C1 N1 119.92(9) . . ?
C9 N4 C8 115.38(8) . . ?
C3 C2 C1 119.15(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C9 N2 N1 115.60(8) . . ?
C4 C3 C2 120.41(10) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.07(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.24(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.39(10) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N1 C7 C10 124.04(9) . . ?
N1 C7 C8 116.52(9) . . ?
C10 C7 C8 119.42(9) . . ?
N4 C8 C13 119.36(9) . . ?
N4 C8 C7 121.73(9) . . ?
C13 C8 C7 118.90(9) . . ?
N2 C9 N4 127.97(9) . . ?
N2 C9 C14 115.99(9) . . ?
N4 C9 C14 116.02(9) . . ?
C11 C10 C7 119.80(9) . . ?
C11 C10 H10 120.1 . . ?
C7 C10 H10 120.1 . . ?
C10 C11 C12 122.23(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 117.18(9) . . ?
C13 C12 C12 121.96(11) . 3_676 ?
C11 C12 C12 120.86(11) . 3_676 ?
C12 C13 C8 122.22(9) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
C9 C14 C15 112.11(8) . . ?
C9 C14 C16 107.91(8) . . ?
C15 C14 C16 109.38(9) . . ?
C9 C14 C17 107.82(8) . . ?
C15 C14 C17 109.70(9) . . ?
C16 C14 C17 109.88(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.247
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.035


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_c6_c7_2_manual
_database_code_depnum_ccdc_archive 'CCDC 2255380'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N6'
_chemical_formula_sum            'C34 H34 N6'
_chemical_formula_weight         526.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   30.2422(10)
_cell_length_b                   10.3658(3)
_cell_length_c                   39.1965(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.998(4)
_cell_angle_gamma                90
_cell_volume                     11136.4(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      4.4250
_cell_measurement_theta_max      78.2300

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             4480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.414
_oxdiff_exptl_absorpt_empirical_full_max 2.892
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54060
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.132
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_full        67.073
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9939
_reflns_number_gt                6641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+26.5514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9939
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.58570(9) 0.3126(2) 0.60298(7) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.60258(10) 0.3805(3) 0.63785(8) 0.0256(7) Uani 1 1 d . . . . .
N2 N 0.58012(9) 0.1819(2) 0.60659(7) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.58141(11) 0.4981(3) 0.63991(8) 0.0294(7) Uani 1 1 d . . . . .
H2 H 0.556344 0.534471 0.618032 0.035 Uiso 1 1 calc R U . . .
N3 N 0.54453(9) 0.1623(2) 0.53934(7) 0.0266(6) Uani 1 1 d . . . . .
C3 C 0.59735(12) 0.5614(3) 0.67422(9) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.583078 0.641598 0.675765 0.040 Uiso 1 1 calc R U . . .
N4 N 0.52618(9) 0.6560(2) 0.35234(7) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.63384(12) 0.5091(3) 0.70625(9) 0.0357(8) Uani 1 1 d . . . . .
H4 H 0.644845 0.553398 0.729610 0.043 Uiso 1 1 calc R U . . .
N5 N 0.52342(9) 0.4400(2) 0.33019(7) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.65422(12) 0.3910(3) 0.70391(9) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.679001 0.353872 0.725809 0.040 Uiso 1 1 calc R U . . .
N6 N 0.54040(9) 0.3953(2) 0.36689(7) 0.0246(5) Uani 1 1 d . . . . .
C6 C 0.63846(11) 0.3274(3) 0.66971(8) 0.0307(7) Uani 1 1 d . . . . .
H6 H 0.652472 0.246739 0.668240 0.037 Uiso 1 1 calc R U . . .
N7 N 0.69843(9) 0.7879(2) 0.55202(7) 0.0262(6) Uani 1 1 d . . . . .
C7 C 0.55959(10) 0.1170(3) 0.57433(8) 0.0252(6) Uani 1 1 d . . . . .
N8 N 0.69476(9) 0.9752(3) 0.50059(7) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.55545(10) 0.2893(3) 0.53674(8) 0.0250(6) Uani 1 1 d . . . . .
N9 N 0.70290(9) 0.9166(3) 0.56207(7) 0.0310(6) Uani 1 1 d . . . . .
C9 C 0.57727(10) 0.3687(3) 0.56862(8) 0.0249(6) Uani 1 1 d . . . . .
N10 N 0.65866(9) 0.5110(2) 0.30003(7) 0.0281(6) Uani 1 1 d . . . . .
C10 C 0.55193(11) -0.0277(3) 0.57810(8) 0.0289(7) Uani 1 1 d . . . . .
N11 N 0.67781(9) 0.7207(2) 0.28474(7) 0.0272(6) Uani 1 1 d . . . . .
C11 C 0.56602(12) -0.1035(3) 0.55078(9) 0.0310(7) Uani 1 1 d . . . . .
H11A H 0.564803 -0.196151 0.555351 0.046 Uiso 1 1 calc R U . . .
H11B H 0.599155 -0.079766 0.554611 0.046 Uiso 1 1 calc R U . . .
H11C H 0.543143 -0.083422 0.524863 0.046 Uiso 1 1 calc R U . . .
N12 N 0.67625(9) 0.7690(2) 0.31725(7) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.54551(10) 0.3412(3) 0.50128(8) 0.0254(6) Uani 1 1 d . . . . .
H12 H 0.529614 0.288861 0.479589 0.030 Uiso 1 1 calc R U . . .
C13 C 0.55821(10) 0.4672(3) 0.49683(8) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.58063(10) 0.5428(3) 0.52946(8) 0.0260(7) Uani 1 1 d . . . . .
H14 H 0.589256 0.629335 0.527087 0.031 Uiso 1 1 calc R U . . .
C15 C 0.59048(10) 0.4955(3) 0.56469(8) 0.0261(6) Uani 1 1 d . . . . .
H15 H 0.606161 0.548438 0.586266 0.031 Uiso 1 1 calc R U . . .
C16 C 0.58133(14) -0.0748(3) 0.61836(9) 0.0418(9) Uani 1 1 d . . . . .
H16A H 0.576116 -0.167642 0.619716 0.063 Uiso 1 1 calc R U . . .
H16B H 0.570646 -0.028878 0.635415 0.063 Uiso 1 1 calc R U . . .
H16C H 0.616080 -0.058208 0.625787 0.063 Uiso 1 1 calc R U . . .
C17 C 0.49723(12) -0.0471(3) 0.56738(10) 0.0381(8) Uani 1 1 d . . . . .
H17A H 0.490769 -0.138712 0.569455 0.057 Uiso 1 1 calc R U . . .
H17B H 0.478277 -0.018128 0.541430 0.057 Uiso 1 1 calc R U . . .
H17C H 0.487799 0.003218 0.584419 0.057 Uiso 1 1 calc R U . . .
C18 C 0.55110(10) 0.5171(3) 0.45945(8) 0.0248(6) Uani 1 1 d . . . . .
C19 C 0.54748(10) 0.6502(3) 0.45160(8) 0.0262(7) Uani 1 1 d . . . . .
H19 H 0.550101 0.710001 0.470719 0.031 Uiso 1 1 calc R U . . .
C20 C 0.54021(10) 0.6945(3) 0.41658(8) 0.0269(7) Uani 1 1 d . . . . .
H20 H 0.537492 0.784714 0.411852 0.032 Uiso 1 1 calc R U . . .
C21 C 0.53668(10) 0.6093(3) 0.38753(8) 0.0253(6) Uani 1 1 d . . . . .
C22 C 0.54232(10) 0.4756(3) 0.39585(8) 0.0243(6) Uani 1 1 d . . . . .
C23 C 0.54831(10) 0.4312(3) 0.43108(8) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.550550 0.341092 0.435923 0.029 Uiso 1 1 calc R U . . .
C24 C 0.51707(10) 0.5661(3) 0.32552(8) 0.0260(7) Uani 1 1 d . . . . .
C25 C 0.49860(11) 0.6150(3) 0.28511(9) 0.0304(7) Uani 1 1 d . . . . .
C26 C 0.47911(13) 0.5055(3) 0.25679(9) 0.0393(8) Uani 1 1 d . . . . .
H26A H 0.467156 0.540355 0.231206 0.059 Uiso 1 1 calc R U . . .
H26B H 0.452314 0.462297 0.260029 0.059 Uiso 1 1 calc R U . . .
H26C H 0.505300 0.443384 0.260901 0.059 Uiso 1 1 calc R U . . .
C27 C 0.55187(11) 0.2613(3) 0.37088(8) 0.0260(7) Uani 1 1 d . . . . .
C28 C 0.52332(12) 0.1750(3) 0.34328(9) 0.0297(7) Uani 1 1 d . . . . .
H28 H 0.495903 0.205235 0.321858 0.036 Uiso 1 1 calc R U . . .
C29 C 0.53466(12) 0.0454(3) 0.34687(9) 0.0344(8) Uani 1 1 d . . . . .
H29 H 0.514954 -0.013270 0.327926 0.041 Uiso 1 1 calc R U . . .
C30 C 0.57493(12) -0.0001(3) 0.37818(9) 0.0343(8) Uani 1 1 d . . . . .
H30 H 0.582540 -0.089548 0.380692 0.041 Uiso 1 1 calc R U . . .
C31 C 0.60364(12) 0.0860(3) 0.40552(9) 0.0321(7) Uani 1 1 d . . . . .
H31 H 0.631201 0.055729 0.426837 0.038 Uiso 1 1 calc R U . . .
C32 C 0.59234(11) 0.2156(3) 0.40191(8) 0.0283(7) Uani 1 1 d . . . . .
H32 H 0.612319 0.274313 0.420731 0.034 Uiso 1 1 calc R U . . .
C33 C 0.45817(11) 0.7136(3) 0.27783(9) 0.0335(7) Uani 1 1 d . . . . .
H33A H 0.446597 0.746297 0.252031 0.050 Uiso 1 1 calc R U . . .
H33B H 0.470863 0.785373 0.295611 0.050 Uiso 1 1 calc R U . . .
H33C H 0.431070 0.672537 0.281153 0.050 Uiso 1 1 calc R U . . .
C34 C 0.54150(12) 0.6801(4) 0.28048(9) 0.0396(8) Uani 1 1 d . . . . .
H34A H 0.530100 0.715483 0.254993 0.059 Uiso 1 1 calc R U . . .
H34B H 0.567160 0.616229 0.284580 0.059 Uiso 1 1 calc R U . . .
H34C H 0.554550 0.749875 0.298908 0.059 Uiso 1 1 calc R U . . .
C35 C 0.70305(10) 0.7024(3) 0.58227(8) 0.0269(7) Uani 1 1 d . . . . .
C36 C 0.72379(11) 0.5811(3) 0.58584(9) 0.0307(7) Uani 1 1 d . . . . .
H36 H 0.734830 0.551289 0.567851 0.037 Uiso 1 1 calc R U . . .
C37 C 0.72824(11) 0.5037(3) 0.61595(9) 0.0343(7) Uani 1 1 d . . . . .
H37 H 0.742002 0.419998 0.618262 0.041 Uiso 1 1 calc R U . . .
C38 C 0.71300(11) 0.5462(3) 0.64273(9) 0.0351(8) Uani 1 1 d . . . . .
H38 H 0.715818 0.492043 0.663109 0.042 Uiso 1 1 calc R U . . .
C39 C 0.69363(11) 0.6686(3) 0.63928(8) 0.0350(8) Uani 1 1 d . . . . .
H39 H 0.683811 0.699326 0.657855 0.042 Uiso 1 1 calc R U . . .
C40 C 0.68823(11) 0.7476(3) 0.60924(8) 0.0317(7) Uani 1 1 d . . . . .
H40 H 0.674614 0.831420 0.607084 0.038 Uiso 1 1 calc R U . . .
C41 C 0.68784(10) 0.7497(3) 0.51545(8) 0.0252(6) Uani 1 1 d . . . . .
C42 C 0.68920(10) 0.8479(3) 0.49052(8) 0.0240(6) Uani 1 1 d . . . . .
C43 C 0.69954(10) 1.0011(3) 0.53545(8) 0.0284(7) Uani 1 1 d . . . . .
C44 C 0.67537(11) 0.6241(3) 0.50216(8) 0.0278(7) Uani 1 1 d . . . . .
H44 H 0.671937 0.559370 0.518040 0.033 Uiso 1 1 calc R U . . .
C45 C 0.66803(11) 0.5941(3) 0.46596(8) 0.0284(7) Uani 1 1 d . . . . .
H45 H 0.659569 0.507964 0.457374 0.034 Uiso 1 1 calc R U . . .
C46 C 0.67257(10) 0.6859(3) 0.44106(8) 0.0242(6) Uani 1 1 d . . . . .
C47 C 0.68278(10) 0.8118(3) 0.45417(8) 0.0249(7) Uani 1 1 d . . . . .
H47 H 0.685534 0.876089 0.437914 0.030 Uiso 1 1 calc R U . . .
C48 C 0.70372(12) 1.1419(3) 0.54740(9) 0.0319(7) Uani 1 1 d . . . . .
C49 C 0.75757(13) 1.1787(4) 0.56262(11) 0.0476(10) Uani 1 1 d . . . . .
H49A H 0.761290 1.271061 0.568540 0.071 Uiso 1 1 calc R U . . .
H49B H 0.769712 1.159784 0.543604 0.071 Uiso 1 1 calc R U . . .
H49C H 0.776252 1.128974 0.585482 0.071 Uiso 1 1 calc R U . . .
C50 C 0.66549(10) 0.6471(3) 0.40290(8) 0.0253(6) Uani 1 1 d . . . . .
C51 C 0.65205(11) 0.5197(3) 0.39057(9) 0.0288(7) Uani 1 1 d . . . . .
H51 H 0.645121 0.461761 0.406446 0.035 Uiso 1 1 calc R U . . .
C52 C 0.64855(11) 0.4762(3) 0.35667(9) 0.0298(7) Uani 1 1 d . . . . .
H52 H 0.639060 0.389558 0.349309 0.036 Uiso 1 1 calc R U . . .
C53 C 0.65903(10) 0.5598(3) 0.33237(8) 0.0265(7) Uani 1 1 d . . . . .
C54 C 0.66918(10) 0.6898(3) 0.34319(8) 0.0237(6) Uani 1 1 d . . . . .
C55 C 0.67336(10) 0.7329(3) 0.37819(8) 0.0243(6) Uani 1 1 d . . . . .
H55 H 0.681533 0.820306 0.385335 0.029 Uiso 1 1 calc R U . . .
C56 C 0.67308(16) 1.2258(4) 0.51365(11) 0.0536(11) Uani 1 1 d . . . . .
H56A H 0.675573 1.316219 0.521550 0.080 Uiso 1 1 calc R U . . .
H56B H 0.638914 1.198225 0.503588 0.080 Uiso 1 1 calc R U . . .
H56C H 0.685071 1.216816 0.494121 0.080 Uiso 1 1 calc R U . . .
C57 C 0.68552(13) 1.1612(3) 0.57831(10) 0.0390(8) Uani 1 1 d . . . . .
H57A H 0.685913 1.253369 0.584046 0.058 Uiso 1 1 calc R U . . .
H57B H 0.706899 1.114521 0.601052 0.058 Uiso 1 1 calc R U . . .
H57C H 0.652154 1.128130 0.569472 0.058 Uiso 1 1 calc R U . . .
C58 C 0.66958(10) 0.5968(3) 0.27883(8) 0.0243(6) Uani 1 1 d . . . . .
C59 C 0.66978(11) 0.5411(3) 0.24278(8) 0.0290(7) Uani 1 1 d . . . . .
C60 C 0.67935(13) 0.6436(3) 0.21901(9) 0.0389(8) Uani 1 1 d . . . . .
H60A H 0.677315 0.604646 0.195606 0.058 Uiso 1 1 calc R U . . .
H60B H 0.711988 0.680014 0.233022 0.058 Uiso 1 1 calc R U . . .
H60C H 0.654917 0.712197 0.213055 0.058 Uiso 1 1 calc R U . . .
C61 C 0.68038(11) 0.9063(3) 0.31999(8) 0.0250(6) Uani 1 1 d . . . . .
C62 C 0.71752(11) 0.9677(3) 0.31434(9) 0.0316(7) Uani 1 1 d . . . . .
H62 H 0.741423 0.918489 0.310354 0.038 Uiso 1 1 calc R U . . .
C63 C 0.71945(12) 1.1003(3) 0.31455(9) 0.0345(8) Uani 1 1 d . . . . .
H63 H 0.744790 1.142463 0.310600 0.041 Uiso 1 1 calc R U . . .
C64 C 0.68488(12) 1.1732(3) 0.32046(9) 0.0336(7) Uani 1 1 d . . . . .
H64 H 0.686530 1.264779 0.320662 0.040 Uiso 1 1 calc R U . . .
C65 C 0.64787(12) 1.1111(3) 0.32606(9) 0.0339(7) Uani 1 1 d . . . . .
H65 H 0.623986 1.160434 0.330043 0.041 Uiso 1 1 calc R U . . .
C66 C 0.64551(11) 0.9783(3) 0.32590(8) 0.0292(7) Uani 1 1 d . . . . .
H66 H 0.620139 0.936143 0.329820 0.035 Uiso 1 1 calc R U . . .
C67 C 0.62014(13) 0.4785(4) 0.21997(10) 0.0437(9) Uani 1 1 d . . . . .
H67A H 0.619762 0.441074 0.196885 0.066 Uiso 1 1 calc R U . . .
H67B H 0.594436 0.543837 0.213422 0.066 Uiso 1 1 calc R U . . .
H67C H 0.614418 0.410395 0.234982 0.066 Uiso 1 1 calc R U . . .
C68 C 0.70984(14) 0.4385(4) 0.25352(10) 0.0453(9) Uani 1 1 d . . . . .
H68A H 0.708799 0.397559 0.230651 0.068 Uiso 1 1 calc R U . . .
H68B H 0.704584 0.373042 0.269479 0.068 Uiso 1 1 calc R U . . .
H68C H 0.741761 0.479092 0.267298 0.068 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
N1 N2 1.379(3) . ?
N1 C9 1.388(4) . ?
N1 C1 1.426(4) . ?
C1 C6 1.376(4) . ?
C1 C2 1.395(4) . ?
N2 C7 1.332(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
N3 C7 1.335(4) . ?
N3 C8 1.371(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
N4 C24 1.343(4) . ?
N4 C21 1.366(4) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
N5 C24 1.323(4) . ?
N5 N6 1.387(3) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
N6 C22 1.389(4) . ?
N6 C27 1.424(4) . ?
C6 H6 0.9500 . ?
N7 N9 1.381(4) . ?
N7 C41 1.388(4) . ?
N7 C35 1.440(4) . ?
C7 C10 1.534(4) . ?
N8 C43 1.339(4) . ?
N8 C42 1.368(4) . ?
C8 C12 1.399(4) . ?
C8 C9 1.406(4) . ?
N9 C43 1.333(4) . ?
C9 C15 1.400(4) . ?
N10 C58 1.350(4) . ?
N10 C53 1.360(4) . ?
C10 C11 1.527(4) . ?
C10 C16 1.528(4) . ?
C10 C17 1.538(4) . ?
N11 C58 1.310(4) . ?
N11 N12 1.389(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N12 C54 1.392(4) . ?
N12 C61 1.429(4) . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(4) . ?
C13 C18 1.481(4) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.399(4) . ?
C18 C19 1.408(4) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(4) . ?
C22 C23 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.526(4) . ?
C25 C26 1.522(5) . ?
C25 C33 1.525(4) . ?
C25 C34 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.389(4) . ?
C27 C32 1.394(4) . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.386(4) . ?
C35 C40 1.392(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C44 1.394(4) . ?
C41 C42 1.423(4) . ?
C42 C47 1.405(4) . ?
C43 C48 1.522(4) . ?
C44 C45 1.376(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.411(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(4) . ?
C46 C50 1.475(4) . ?
C47 H47 0.9500 . ?
C48 C56 1.526(5) . ?
C48 C49 1.527(5) . ?
C48 C57 1.541(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.405(4) . ?
C50 C55 1.407(4) . ?
C51 C52 1.364(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.419(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(4) . ?
C54 C55 1.397(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.529(4) . ?
C59 C60 1.519(5) . ?
C59 C67 1.530(4) . ?
C59 C68 1.532(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.388(4) . ?
C61 C66 1.389(4) . ?
C62 C63 1.376(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.379(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
N2 N1 C9 122.1(2) . . ?
N2 N1 C1 113.3(2) . . ?
C9 N1 C1 124.5(2) . . ?
C6 C1 C2 120.1(3) . . ?
C6 C1 N1 119.9(3) . . ?
C2 C1 N1 120.0(3) . . ?
C7 N2 N1 115.3(2) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C7 N3 C8 115.2(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C24 N4 C21 115.4(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C24 N5 N6 116.3(2) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N5 N6 C22 121.1(2) . . ?
N5 N6 C27 114.0(2) . . ?
C22 N6 C27 124.8(2) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N9 N7 C41 121.5(2) . . ?
N9 N7 C35 113.3(2) . . ?
C41 N7 C35 125.1(3) . . ?
N2 C7 N3 128.1(3) . . ?
N2 C7 C10 115.6(3) . . ?
N3 C7 C10 116.3(3) . . ?
C43 N8 C42 115.7(3) . . ?
N3 C8 C12 119.0(3) . . ?
N3 C8 C9 122.2(3) . . ?
C12 C8 C9 118.8(3) . . ?
C43 N9 N7 116.4(3) . . ?
N1 C9 C15 123.8(3) . . ?
N1 C9 C8 116.2(3) . . ?
C15 C9 C8 120.0(3) . . ?
C58 N10 C53 114.9(3) . . ?
C11 C10 C16 110.3(3) . . ?
C11 C10 C7 109.7(3) . . ?
C16 C10 C7 111.5(3) . . ?
C11 C10 C17 109.1(3) . . ?
C16 C10 C17 109.2(3) . . ?
C7 C10 C17 106.9(2) . . ?
C58 N11 N12 116.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 N12 C54 122.2(2) . . ?
N11 N12 C61 113.1(2) . . ?
C54 N12 C61 124.6(2) . . ?
C13 C12 C8 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C8 C12 H12 119.0 . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C18 121.2(3) . . ?
C14 C13 C18 121.2(3) . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C9 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C9 C15 H15 120.2 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.5(3) . . ?
C23 C18 C13 120.0(3) . . ?
C19 C18 C13 121.6(3) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
N4 C21 C20 120.0(3) . . ?
N4 C21 C22 122.1(3) . . ?
C20 C21 C22 117.8(3) . . ?
N6 C22 C23 123.7(3) . . ?
N6 C22 C21 116.0(3) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N5 C24 N4 127.4(3) . . ?
N5 C24 C25 116.1(3) . . ?
N4 C24 C25 116.5(3) . . ?
C26 C25 C33 109.3(3) . . ?
C26 C25 C24 111.6(3) . . ?
C33 C25 C24 109.3(3) . . ?
C26 C25 C34 109.1(3) . . ?
C33 C25 C34 109.5(3) . . ?
C24 C25 C34 108.1(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.2(3) . . ?
C28 C27 N6 120.1(3) . . ?
C32 C27 N6 120.7(3) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C34 H34A 109.5 . . ?
C25 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C25 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.4(3) . . ?
C36 C35 N7 121.6(3) . . ?
C40 C35 N7 117.9(3) . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 121.3(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 119.1(3) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
N7 C41 C44 124.1(3) . . ?
N7 C41 C42 116.3(3) . . ?
C44 C41 C42 119.5(3) . . ?
N8 C42 C47 119.8(3) . . ?
N8 C42 C41 121.9(3) . . ?
C47 C42 C41 118.3(3) . . ?
N9 C43 N8 127.4(3) . . ?
N9 C43 C48 114.8(3) . . ?
N8 C43 C48 117.7(3) . . ?
C45 C44 C41 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C41 C44 H44 120.1 . . ?
C44 C45 C46 122.7(3) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C47 C46 C45 116.7(3) . . ?
C47 C46 C50 123.1(3) . . ?
C45 C46 C50 120.1(3) . . ?
C46 C47 C42 122.6(3) . . ?
C46 C47 H47 118.7 . . ?
C42 C47 H47 118.7 . . ?
C43 C48 C56 109.8(3) . . ?
C43 C48 C49 107.2(3) . . ?
C56 C48 C49 110.7(3) . . ?
C43 C48 C57 110.8(3) . . ?
C56 C48 C57 108.6(3) . . ?
C49 C48 C57 109.7(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 117.7(3) . . ?
C51 C50 C46 120.2(3) . . ?
C55 C50 C46 122.1(3) . . ?
C52 C51 C50 122.5(3) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
N10 C53 C54 123.5(3) . . ?
N10 C53 C52 118.9(3) . . ?
C54 C53 C52 117.7(3) . . ?
N12 C54 C55 123.4(3) . . ?
N12 C54 C53 115.2(3) . . ?
C55 C54 C53 121.3(3) . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C50 C55 H55 119.9 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N11 C58 N10 127.9(3) . . ?
N11 C58 C59 117.3(3) . . ?
N10 C58 C59 114.7(3) . . ?
C60 C59 C58 112.3(3) . . ?
C60 C59 C67 109.4(3) . . ?
C58 C59 C67 108.3(3) . . ?
C60 C59 C68 108.7(3) . . ?
C58 C59 C68 108.6(2) . . ?
C67 C59 C68 109.4(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 120.2(3) . . ?
C62 C61 N12 119.7(3) . . ?
C66 C61 N12 120.0(3) . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C64 120.8(3) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 119.3(3) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 120.4(3) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 C61 119.7(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C59 C67 H67A 109.5 . . ?
C59 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C59 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C59 C68 H68A 109.5 . . ?
C59 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C59 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
N2 N1 C1 C6 41.2(4) . . . . ?
C9 N1 C1 C6 -136.3(3) . . . . ?
N2 N1 C1 C2 -136.3(3) . . . . ?
C9 N1 C1 C2 46.1(4) . . . . ?
C9 N1 N2 C7 -9.1(4) . . . . ?
C1 N1 N2 C7 173.2(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C24 N5 N6 C22 10.8(4) . . . . ?
C24 N5 N6 C27 -173.2(3) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
N1 C1 C6 C5 -178.3(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
N1 N2 C7 N3 1.0(4) . . . . ?
N1 N2 C7 C10 -178.3(2) . . . . ?
C8 N3 C7 N2 6.0(4) . . . . ?
C8 N3 C7 C10 -174.7(2) . . . . ?
C7 N3 C8 C12 173.5(3) . . . . ?
C7 N3 C8 C9 -5.1(4) . . . . ?
C41 N7 N9 C43 -4.1(4) . . . . ?
C35 N7 N9 C43 179.3(2) . . . . ?
N2 N1 C9 C15 -168.4(3) . . . . ?
C1 N1 C9 C15 8.9(4) . . . . ?
N2 N1 C9 C8 9.6(4) . . . . ?
C1 N1 C9 C8 -173.0(3) . . . . ?
N3 C8 C9 N1 -2.1(4) . . . . ?
C12 C8 C9 N1 179.2(3) . . . . ?
N3 C8 C9 C15 176.0(3) . . . . ?
C12 C8 C9 C15 -2.7(4) . . . . ?
N2 C7 C10 C11 -137.3(3) . . . . ?
N3 C7 C10 C11 43.3(3) . . . . ?
N2 C7 C10 C16 -14.8(4) . . . . ?
N3 C7 C10 C16 165.8(3) . . . . ?
N2 C7 C10 C17 104.5(3) . . . . ?
N3 C7 C10 C17 -74.9(3) . . . . ?
C58 N11 N12 C54 3.6(4) . . . . ?
C58 N11 N12 C61 -173.8(2) . . . . ?
N3 C8 C12 C13 -176.3(3) . . . . ?
C9 C8 C12 C13 2.4(4) . . . . ?
C8 C12 C13 C14 -1.5(4) . . . . ?
C8 C12 C13 C18 174.9(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C18 C13 C14 C15 -175.6(3) . . . . ?
C13 C14 C15 C9 -1.0(4) . . . . ?
N1 C9 C15 C14 180.0(3) . . . . ?
C8 C9 C15 C14 2.0(4) . . . . ?
C12 C13 C18 C23 -22.8(4) . . . . ?
C14 C13 C18 C23 153.5(3) . . . . ?
C12 C13 C18 C19 157.8(3) . . . . ?
C14 C13 C18 C19 -25.9(4) . . . . ?
C23 C18 C19 C20 1.5(4) . . . . ?
C13 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C24 N4 C21 C20 -171.3(3) . . . . ?
C24 N4 C21 C22 6.0(4) . . . . ?
C19 C20 C21 N4 175.6(3) . . . . ?
C19 C20 C21 C22 -1.8(4) . . . . ?
N5 N6 C22 C23 165.0(3) . . . . ?
C27 N6 C22 C23 -10.5(4) . . . . ?
N5 N6 C22 C21 -13.6(4) . . . . ?
C27 N6 C22 C21 170.9(3) . . . . ?
N4 C21 C22 N6 4.9(4) . . . . ?
C20 C21 C22 N6 -177.7(2) . . . . ?
N4 C21 C22 C23 -173.8(3) . . . . ?
C20 C21 C22 C23 3.6(4) . . . . ?
N6 C22 C23 C18 178.5(3) . . . . ?
C21 C22 C23 C18 -2.9(4) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C13 C18 C23 C22 -179.1(3) . . . . ?
N6 N5 C24 N4 1.5(4) . . . . ?
N6 N5 C24 C25 179.7(2) . . . . ?
C21 N4 C24 N5 -9.8(4) . . . . ?
C21 N4 C24 C25 172.1(2) . . . . ?
N5 C24 C25 C26 14.2(4) . . . . ?
N4 C24 C25 C26 -167.4(3) . . . . ?
N5 C24 C25 C33 135.1(3) . . . . ?
N4 C24 C25 C33 -46.5(4) . . . . ?
N5 C24 C25 C34 -105.8(3) . . . . ?
N4 C24 C25 C34 72.6(3) . . . . ?
N5 N6 C27 C28 -37.0(4) . . . . ?
C22 N6 C27 C28 138.8(3) . . . . ?
N5 N6 C27 C32 141.5(3) . . . . ?
C22 N6 C27 C32 -42.7(4) . . . . ?
C32 C27 C28 C29 0.8(4) . . . . ?
N6 C27 C28 C29 179.3(3) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C27 0.3(5) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
N6 C27 C32 C31 -179.4(3) . . . . ?
N9 N7 C35 C36 -146.8(3) . . . . ?
C41 N7 C35 C36 36.7(4) . . . . ?
N9 N7 C35 C40 30.0(4) . . . . ?
C41 N7 C35 C40 -146.6(3) . . . . ?
C40 C35 C36 C37 2.0(4) . . . . ?
N7 C35 C36 C37 178.7(3) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C37 C38 C39 C40 1.5(5) . . . . ?
C38 C39 C40 C35 -0.5(5) . . . . ?
C36 C35 C40 C39 -1.3(4) . . . . ?
N7 C35 C40 C39 -178.1(3) . . . . ?
N9 N7 C41 C44 -169.5(3) . . . . ?
C35 N7 C41 C44 6.8(4) . . . . ?
N9 N7 C41 C42 9.2(4) . . . . ?
C35 N7 C41 C42 -174.5(2) . . . . ?
C43 N8 C42 C47 178.5(3) . . . . ?
C43 N8 C42 C41 0.9(4) . . . . ?
N7 C41 C42 N8 -7.7(4) . . . . ?
C44 C41 C42 N8 171.1(3) . . . . ?
N7 C41 C42 C47 174.7(2) . . . . ?
C44 C41 C42 C47 -6.5(4) . . . . ?
N7 N9 C43 N8 -3.6(4) . . . . ?
N7 N9 C43 C48 179.0(2) . . . . ?
C42 N8 C43 N9 5.1(4) . . . . ?
C42 N8 C43 C48 -177.5(2) . . . . ?
N7 C41 C44 C45 -176.5(3) . . . . ?
C42 C41 C44 C45 4.8(4) . . . . ?
C41 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C47 -2.9(4) . . . . ?
C44 C45 C46 C50 178.4(3) . . . . ?
C45 C46 C47 C42 1.0(4) . . . . ?
C50 C46 C47 C42 179.7(3) . . . . ?
N8 C42 C47 C46 -174.0(3) . . . . ?
C41 C42 C47 C46 3.6(4) . . . . ?
N9 C43 C48 C56 -148.5(3) . . . . ?
N8 C43 C48 C56 33.8(4) . . . . ?
N9 C43 C48 C49 91.2(3) . . . . ?
N8 C43 C48 C49 -86.5(3) . . . . ?
N9 C43 C48 C57 -28.5(4) . . . . ?
N8 C43 C48 C57 153.8(3) . . . . ?
C47 C46 C50 C51 -175.8(3) . . . . ?
C45 C46 C50 C51 2.9(4) . . . . ?
C47 C46 C50 C55 6.4(4) . . . . ?
C45 C46 C50 C55 -175.0(3) . . . . ?
C55 C50 C51 C52 2.9(4) . . . . ?
C46 C50 C51 C52 -175.0(3) . . . . ?
C50 C51 C52 C53 0.5(5) . . . . ?
C58 N10 C53 C54 1.0(4) . . . . ?
C58 N10 C53 C52 -179.2(3) . . . . ?
C51 C52 C53 N10 175.3(3) . . . . ?
C51 C52 C53 C54 -4.9(4) . . . . ?
N11 N12 C54 C55 171.9(3) . . . . ?
C61 N12 C54 C55 -11.0(4) . . . . ?
N11 N12 C54 C53 -5.9(4) . . . . ?
C61 N12 C54 C53 171.1(3) . . . . ?
N10 C53 C54 N12 3.6(4) . . . . ?
C52 C53 C54 N12 -176.2(3) . . . . ?
N10 C53 C54 C55 -174.3(3) . . . . ?
C52 C53 C54 C55 5.9(4) . . . . ?
N12 C54 C55 C50 179.8(3) . . . . ?
C53 C54 C55 C50 -2.5(4) . . . . ?
C51 C50 C55 C54 -1.9(4) . . . . ?
C46 C50 C55 C54 176.0(3) . . . . ?
N12 N11 C58 N10 1.7(4) . . . . ?
N12 N11 C58 C59 178.5(2) . . . . ?
C53 N10 C58 N11 -3.9(4) . . . . ?
C53 N10 C58 C59 179.2(2) . . . . ?
N11 C58 C59 C60 -0.6(4) . . . . ?
N10 C58 C59 C60 176.6(3) . . . . ?
N11 C58 C59 C67 -121.6(3) . . . . ?
N10 C58 C59 C67 55.7(3) . . . . ?
N11 C58 C59 C68 119.7(3) . . . . ?
N10 C58 C59 C68 -63.1(3) . . . . ?
N11 N12 C61 C62 -49.4(4) . . . . ?
C54 N12 C61 C62 133.3(3) . . . . ?
N11 N12 C61 C66 126.5(3) . . . . ?
C54 N12 C61 C66 -50.8(4) . . . . ?
C66 C61 C62 C63 -0.1(5) . . . . ?
N12 C61 C62 C63 175.7(3) . . . . ?
C61 C62 C63 C64 0.2(5) . . . . ?
C62 C63 C64 C65 -0.2(5) . . . . ?
C63 C64 C65 C66 0.2(5) . . . . ?
C64 C65 C66 C61 -0.2(5) . . . . ?
C62 C61 C66 C65 0.1(5) . . . . ?
N12 C61 C66 C65 -175.8(3) . . . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_radical_C7_C7
_database_code_depnum_ccdc_archive 'CCDC 2250029'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-03-20 deposited with the CCDC.	2023-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N6'
_chemical_formula_sum            'C34 H34 N6'
_chemical_formula_weight         526.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.6231(5)
_cell_length_b                   8.29080(10)
_cell_length_c                   21.4175(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.233(2)
_cell_angle_gamma                90
_cell_volume                     5582.06(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18821
_cell_measurement_theta_min      4.2340
_cell_measurement_theta_max      78.4780
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.069

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.795
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48049
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         78.680
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11604
_reflns_number_gt                9306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+3.1020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11604
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.81072(4) 0.27948(16) 0.70485(5) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.83673(5) 0.15382(18) 0.61287(7) 0.0194(3) Uani 1 1 d . . . . .
H1 H 0.811744 0.089640 0.606638 0.023 Uiso 1 1 calc R U . . .
N2 N 0.75812(4) 0.27014(16) 0.79935(6) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.84220(4) 0.26416(18) 0.66227(6) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.82775(4) 0.29545(16) 0.76649(5) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.87949(5) 0.35406(19) 0.67269(7) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.883496 0.426520 0.707184 0.025 Uiso 1 1 calc R U . . .
N4 N 0.57578(4) 0.29862(15) 0.45717(5) 0.0178(2) Uani 1 1 d . . . . .
C4 C 0.91075(5) 0.3374(2) 0.63249(7) 0.0243(3) Uani 1 1 d . . . . .
H4 H 0.936176 0.398845 0.639407 0.029 Uiso 1 1 calc R U . . .
N5 N 0.55692(4) 0.27518(15) 0.39690(5) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.90503(5) 0.2310(2) 0.58215(7) 0.0232(3) Uani 1 1 d . . . . .
H5 H 0.926220 0.221438 0.554142 0.028 Uiso 1 1 calc R U . . .
N6 N 0.62588(4) 0.25926(15) 0.36059(6) 0.0186(3) Uani 1 1 d . . . . .
C6 C 0.86828(5) 0.13903(19) 0.57293(7) 0.0220(3) Uani 1 1 d . . . . .
H6 H 0.864649 0.065025 0.538903 0.026 Uiso 1 1 calc R U . . .
N7 N 0.31313(4) 0.24664(16) 0.47931(5) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.76688(4) 0.27778(18) 0.68756(7) 0.0175(3) Uani 1 1 d . . . . .
N8 N 0.33021(4) 0.24527(16) 0.54115(5) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.74160(5) 0.26643(18) 0.73873(7) 0.0178(3) Uani 1 1 d . . . . .
N9 N 0.26134(4) 0.29891(15) 0.57291(6) 0.0192(3) Uani 1 1 d . . . . .
C9 C 0.80097(5) 0.29049(18) 0.80923(7) 0.0181(3) Uani 1 1 d . . . . .
N10 N 0.07883(4) 0.20838(16) 0.23082(5) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.74814(5) 0.28883(18) 0.62599(7) 0.0184(3) Uani 1 1 d . . . . .
H10 H 0.765483 0.307209 0.593141 0.022 Uiso 1 1 calc R U . . .
N11 N 0.13012(4) 0.18835(15) 0.13502(5) 0.0189(3) Uani 1 1 d . . . . .
C11 C 0.70395(4) 0.27324(17) 0.61156(6) 0.0173(3) Uani 1 1 d . . . . .
N12 N 0.06078(4) 0.20639(15) 0.16946(5) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.67911(4) 0.25223(18) 0.66256(7) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.649258 0.237553 0.653866 0.023 Uiso 1 1 calc R U . . .
C13 C 0.69690(5) 0.25251(19) 0.72364(7) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.679110 0.243274 0.756463 0.024 Uiso 1 1 calc R U . . .
C14 C 0.82000(4) 0.30477(18) 0.87755(6) 0.0184(3) Uani 1 1 d . . . . .
C15 C 0.80034(5) 0.45142(19) 0.90697(7) 0.0221(3) Uani 1 1 d . . . . .
H15A H 0.810566 0.456791 0.951787 0.033 Uiso 1 1 calc R U . . .
H15B H 0.769275 0.441373 0.901872 0.033 Uiso 1 1 calc R U . . .
H15C H 0.808590 0.549915 0.886085 0.033 Uiso 1 1 calc R U . . .
C16 C 0.68367(4) 0.27828(17) 0.54665(7) 0.0175(3) Uani 1 1 d . . . . .
C17 C 0.63938(4) 0.29282(18) 0.53362(6) 0.0179(3) Uani 1 1 d . . . . .
H17 H 0.622489 0.304979 0.567396 0.021 Uiso 1 1 calc R U . . .
C18 C 0.61972(4) 0.28981(17) 0.47246(7) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.64398(4) 0.27144(17) 0.42068(6) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.68884(5) 0.26206(19) 0.43404(7) 0.0203(3) Uani 1 1 d . . . . .
H20 H 0.705992 0.253463 0.400426 0.024 Uiso 1 1 calc R U . . .
C21 C 0.70783(5) 0.26521(19) 0.49465(7) 0.0199(3) Uani 1 1 d . . . . .
H21 H 0.737941 0.258490 0.502115 0.024 Uiso 1 1 calc R U . . .
C22 C 0.86847(5) 0.3227(2) 0.88230(7) 0.0228(3) Uani 1 1 d . . . . .
H22A H 0.879970 0.329577 0.926593 0.034 Uiso 1 1 calc R U . . .
H22B H 0.875724 0.421038 0.860408 0.034 Uiso 1 1 calc R U . . .
H22C H 0.880720 0.228997 0.862948 0.034 Uiso 1 1 calc R U . . .
C23 C 0.80872(5) 0.15089(18) 0.91212(7) 0.0203(3) Uani 1 1 d . . . . .
H23A H 0.818629 0.161151 0.956910 0.031 Uiso 1 1 calc R U . . .
H23B H 0.822516 0.057859 0.894669 0.031 Uiso 1 1 calc R U . . .
H23C H 0.777809 0.135505 0.906835 0.031 Uiso 1 1 calc R U . . .
C24 C 0.58272(4) 0.25926(17) 0.35297(6) 0.0164(3) Uani 1 1 d . . . . .
C25 C 0.54649(4) 0.31518(18) 0.50300(6) 0.0177(3) Uani 1 1 d . . . . .
C26 C 0.55084(5) 0.44174(19) 0.54594(7) 0.0207(3) Uani 1 1 d . . . . .
H26 H 0.573620 0.516338 0.545616 0.025 Uiso 1 1 calc R U . . .
C27 C 0.52150(5) 0.4575(2) 0.58917(7) 0.0243(3) Uani 1 1 d . . . . .
H27 H 0.524216 0.543559 0.618606 0.029 Uiso 1 1 calc R U . . .
C28 C 0.48815(5) 0.3485(2) 0.58988(7) 0.0257(3) Uani 1 1 d . . . . .
H28 H 0.468428 0.359140 0.620074 0.031 Uiso 1 1 calc R U . . .
C29 C 0.48377(5) 0.2244(2) 0.54649(7) 0.0258(3) Uani 1 1 d . . . . .
H29 H 0.460868 0.150367 0.546723 0.031 Uiso 1 1 calc R U . . .
C30 C 0.51278(5) 0.20769(19) 0.50246(7) 0.0223(3) Uani 1 1 d . . . . .
H30 H 0.509542 0.123370 0.472282 0.027 Uiso 1 1 calc R U . . .
C31 C 0.56189(4) 0.24095(18) 0.28555(6) 0.0181(3) Uani 1 1 d . . . . .
C32 C 0.57884(5) 0.0879(2) 0.25722(8) 0.0279(3) Uani 1 1 d . . . . .
H32A H 0.568251 0.081755 0.212552 0.042 Uiso 1 1 calc R U . . .
H32B H 0.569129 -0.006724 0.279089 0.042 Uiso 1 1 calc R U . . .
H32C H 0.610004 0.090561 0.261858 0.042 Uiso 1 1 calc R U . . .
C33 C 0.51346(5) 0.2310(2) 0.28216(7) 0.0276(4) Uani 1 1 d . . . . .
H33A H 0.501553 0.212540 0.238573 0.041 Uiso 1 1 calc R U . . .
H33B H 0.502296 0.332346 0.297268 0.041 Uiso 1 1 calc R U . . .
H33C H 0.505472 0.141687 0.308468 0.041 Uiso 1 1 calc R U . . .
C34 C 0.57438(5) 0.3874(2) 0.24783(7) 0.0274(3) Uani 1 1 d . . . . .
H34A H 0.561534 0.377736 0.204247 0.041 Uiso 1 1 calc R U . . .
H34B H 0.605412 0.391780 0.248774 0.041 Uiso 1 1 calc R U . . .
H34C H 0.564181 0.486169 0.266366 0.041 Uiso 1 1 calc R U . . .
C35 C 0.34395(4) 0.22834(18) 0.43620(6) 0.0172(3) Uani 1 1 d . . . . .
C36 C 0.34302(5) 0.32792(18) 0.38387(7) 0.0194(3) Uani 1 1 d . . . . .
H36 H 0.321157 0.406055 0.375562 0.023 Uiso 1 1 calc R U . . .
C37 C 0.37455(5) 0.3115(2) 0.34387(7) 0.0235(3) Uani 1 1 d . . . . .
H37 H 0.374203 0.378947 0.307962 0.028 Uiso 1 1 calc R U . . .
C38 C 0.40645(5) 0.1977(2) 0.35586(7) 0.0264(3) Uani 1 1 d . . . . .
H38 H 0.427784 0.186895 0.328140 0.032 Uiso 1 1 calc R U . . .
C39 C 0.40723(5) 0.0998(2) 0.40825(7) 0.0269(3) Uani 1 1 d . . . . .
H39 H 0.429139 0.021780 0.416451 0.032 Uiso 1 1 calc R U . . .
C40 C 0.37613(5) 0.11499(19) 0.44890(7) 0.0220(3) Uani 1 1 d . . . . .
H40 H 0.376832 0.048456 0.485108 0.026 Uiso 1 1 calc R U . . .
C41 C 0.30388(5) 0.27052(17) 0.58351(7) 0.0174(3) Uani 1 1 d . . . . .
C42 C 0.24465(5) 0.29043(18) 0.51231(6) 0.0179(3) Uani 1 1 d . . . . .
C43 C 0.26940(4) 0.25842(18) 0.46196(7) 0.0173(3) Uani 1 1 d . . . . .
C44 C 0.32308(5) 0.26391(18) 0.65192(7) 0.0187(3) Uani 1 1 d . . . . .
C45 C 0.30947(5) 0.41272(18) 0.68716(7) 0.0210(3) Uani 1 1 d . . . . .
H45A H 0.319615 0.402686 0.731875 0.031 Uiso 1 1 calc R U . . .
H45B H 0.278373 0.420994 0.682037 0.031 Uiso 1 1 calc R U . . .
H45C H 0.321719 0.509677 0.670096 0.031 Uiso 1 1 calc R U . . .
C46 C 0.20026(5) 0.31148(19) 0.49648(7) 0.0206(3) Uani 1 1 d . . . . .
H46 H 0.182738 0.334921 0.528648 0.025 Uiso 1 1 calc R U . . .
C47 C 0.18227(5) 0.29857(19) 0.43558(7) 0.0209(3) Uani 1 1 d . . . . .
H47 H 0.152623 0.317485 0.426367 0.025 Uiso 1 1 calc R U . . .
C48 C 0.20649(5) 0.25781(18) 0.38573(7) 0.0180(3) Uani 1 1 d . . . . .
C49 C 0.25048(5) 0.23617(18) 0.40100(7) 0.0188(3) Uani 1 1 d . . . . .
H49 H 0.267547 0.205803 0.369071 0.023 Uiso 1 1 calc R U . . .
C50 C 0.37190(5) 0.2585(2) 0.65656(7) 0.0243(3) Uani 1 1 d . . . . .
H50A H 0.383590 0.258126 0.700854 0.036 Uiso 1 1 calc R U . . .
H50B H 0.382360 0.353380 0.635693 0.036 Uiso 1 1 calc R U . . .
H50C H 0.380885 0.160443 0.636097 0.036 Uiso 1 1 calc R U . . .
C51 C 0.30603(5) 0.11074(19) 0.68111(7) 0.0231(3) Uani 1 1 d . . . . .
H51A H 0.316741 0.105555 0.725750 0.035 Uiso 1 1 calc R U . . .
H51B H 0.315620 0.015473 0.659506 0.035 Uiso 1 1 calc R U . . .
H51C H 0.274866 0.113636 0.676662 0.035 Uiso 1 1 calc R U . . .
C52 C 0.18633(5) 0.23700(18) 0.32119(7) 0.0182(3) Uani 1 1 d . . . . .
C53 C 0.14188(4) 0.23348(18) 0.30776(6) 0.0177(3) Uani 1 1 d . . . . .
H53 H 0.124532 0.245300 0.341017 0.021 Uiso 1 1 calc R U . . .
C54 C 0.12287(4) 0.21312(17) 0.24695(7) 0.0168(3) Uani 1 1 d . . . . .
C55 C 0.14764(5) 0.19906(18) 0.19540(6) 0.0177(3) Uani 1 1 d . . . . .
C56 C 0.19244(5) 0.2004(2) 0.20939(7) 0.0224(3) Uani 1 1 d . . . . .
H56 H 0.209952 0.188571 0.176343 0.027 Uiso 1 1 calc R U . . .
C57 C 0.21093(5) 0.2184(2) 0.26996(7) 0.0227(3) Uani 1 1 d . . . . .
H57 H 0.241076 0.218370 0.277869 0.027 Uiso 1 1 calc R U . . .
C58 C 0.08711(4) 0.19602(17) 0.12608(6) 0.0165(3) Uani 1 1 d . . . . .
C59 C 0.04842(4) 0.21068(18) 0.27551(6) 0.0181(3) Uani 1 1 d . . . . .
C60 C 0.01458(5) 0.3180(2) 0.26679(8) 0.0290(4) Uani 1 1 d . . . . .
H60 H 0.012538 0.392069 0.232762 0.035 Uiso 1 1 calc R U . . .
C61 C -0.01624(6) 0.3160(2) 0.30826(8) 0.0361(4) Uani 1 1 d . . . . .
H61 H -0.039541 0.388737 0.302519 0.043 Uiso 1 1 calc R U . . .
C62 C -0.01312(5) 0.2081(2) 0.35807(7) 0.0284(4) Uani 1 1 d . . . . .
H62 H -0.034243 0.206974 0.386396 0.034 Uiso 1 1 calc R U . . .
C63 C 0.02072(5) 0.1024(2) 0.36637(7) 0.0232(3) Uani 1 1 d . . . . .
H63 H 0.022888 0.029251 0.400719 0.028 Uiso 1 1 calc R U . . .
C64 C 0.05168(5) 0.10175(19) 0.32499(7) 0.0200(3) Uani 1 1 d . . . . .
H64 H 0.074730 0.027814 0.330508 0.024 Uiso 1 1 calc R U . . .
C65 C 0.06697(4) 0.19182(18) 0.05795(6) 0.0177(3) Uani 1 1 d . . . . .
C66 C 0.01845(5) 0.1921(2) 0.05346(7) 0.0244(3) Uani 1 1 d . . . . .
H66A H 0.006713 0.192939 0.009194 0.037 Uiso 1 1 calc R U . . .
H66B H 0.008798 0.288303 0.074421 0.037 Uiso 1 1 calc R U . . .
H66C H 0.008702 0.095283 0.073899 0.037 Uiso 1 1 calc R U . . .
C67 C 0.08165(5) 0.0400(2) 0.02602(7) 0.0235(3) Uani 1 1 d . . . . .
H67A H 0.069690 0.039234 -0.018149 0.035 Uiso 1 1 calc R U . . .
H67B H 0.071883 -0.055647 0.047193 0.035 Uiso 1 1 calc R U . . .
H67C H 0.112774 0.039141 0.028558 0.035 Uiso 1 1 calc R U . . .
C68 C 0.08257(5) 0.3405(2) 0.02441(7) 0.0280(4) Uani 1 1 d . . . . .
H68A H 0.072980 0.333692 -0.020586 0.042 Uiso 1 1 calc R U . . .
H68B H 0.113719 0.344402 0.030559 0.042 Uiso 1 1 calc R U . . .
H68C H 0.070980 0.438229 0.041839 0.042 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
N1 N3 1.3770(16) . ?
N1 C7 1.3956(18) . ?
N1 C2 1.4267(17) . ?
C1 C6 1.388(2) . ?
C1 C2 1.395(2) . ?
C1 H1 0.9500 . ?
N2 C8 1.3462(18) . ?
N2 C9 1.3592(18) . ?
C2 C3 1.392(2) . ?
N3 C9 1.3133(18) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
N4 N5 1.3758(16) . ?
N4 C18 1.3943(18) . ?
N4 C25 1.4276(17) . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
N5 C24 1.3173(18) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
N6 C19 1.3542(18) . ?
N6 C24 1.3570(18) . ?
C6 H6 0.9500 . ?
N7 N8 1.3750(16) . ?
N7 C43 1.3958(18) . ?
N7 C35 1.4216(17) . ?
C7 C10 1.3889(19) . ?
C7 C8 1.4280(19) . ?
N8 C41 1.3132(18) . ?
C8 C13 1.420(2) . ?
N9 C42 1.3488(18) . ?
N9 C41 1.3602(18) . ?
C9 C14 1.5250(19) . ?
N10 N12 1.3749(16) . ?
N10 C54 1.3987(18) . ?
N10 C59 1.4286(17) . ?
C10 C11 1.404(2) . ?
C10 H10 0.9500 . ?
N11 C55 1.3535(18) . ?
N11 C58 1.3542(18) . ?
C11 C12 1.4235(19) . ?
C11 C16 1.4671(19) . ?
N12 C58 1.3159(18) . ?
C12 C13 1.367(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.532(2) . ?
C14 C22 1.5323(19) . ?
C14 C23 1.536(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(2) . ?
C16 C21 1.4216(19) . ?
C17 C18 1.3880(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.4238(19) . ?
C19 C20 1.418(2) . ?
C20 C21 1.370(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.5282(19) . ?
C25 C30 1.388(2) . ?
C25 C26 1.392(2) . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.527(2) . ?
C31 C32 1.528(2) . ?
C31 C34 1.534(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.390(2) . ?
C35 C40 1.390(2) . ?
C36 C37 1.390(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C44 1.5249(19) . ?
C42 C46 1.418(2) . ?
C42 C43 1.4246(19) . ?
C43 C49 1.3882(19) . ?
C44 C45 1.532(2) . ?
C44 C50 1.537(2) . ?
C44 C51 1.539(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.369(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.421(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.406(2) . ?
C48 C52 1.4681(19) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.404(2) . ?
C52 C57 1.421(2) . ?
C53 C54 1.3843(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.4260(19) . ?
C55 C56 1.416(2) . ?
C56 C57 1.372(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C65 1.5278(19) . ?
C59 C64 1.388(2) . ?
C59 C60 1.389(2) . ?
C60 C61 1.388(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.380(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(2) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.527(2) . ?
C65 C67 1.528(2) . ?
C65 C68 1.535(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
N3 N1 C7 121.94(11) . . ?
N3 N1 C2 113.20(11) . . ?
C7 N1 C2 124.86(12) . . ?
C6 C1 C2 119.15(14) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C8 N2 C9 115.40(12) . . ?
C3 C2 C1 120.36(13) . . ?
C3 C2 N1 119.18(13) . . ?
C1 C2 N1 120.36(13) . . ?
C9 N3 N1 116.79(12) . . ?
C4 C3 C2 119.71(14) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N5 N4 C18 122.17(11) . . ?
N5 N4 C25 114.28(11) . . ?
C18 N4 C25 123.23(11) . . ?
C3 C4 C5 120.25(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C24 N5 N4 116.44(12) . . ?
C6 C5 C4 119.75(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C19 N6 C24 115.48(12) . . ?
C5 C6 C1 120.73(14) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N8 N7 C43 122.09(11) . . ?
N8 N7 C35 113.54(11) . . ?
C43 N7 C35 124.32(12) . . ?
C10 C7 N1 124.08(13) . . ?
C10 C7 C8 121.09(13) . . ?
N1 C7 C8 114.82(12) . . ?
C41 N8 N7 116.86(12) . . ?
N2 C8 C13 119.60(13) . . ?
N2 C8 C7 123.21(13) . . ?
C13 C8 C7 117.19(13) . . ?
C42 N9 C41 115.35(12) . . ?
N3 C9 N2 127.06(13) . . ?
N3 C9 C14 116.69(12) . . ?
N2 C9 C14 116.23(12) . . ?
N12 N10 C54 122.37(11) . . ?
N12 N10 C59 113.63(11) . . ?
C54 N10 C59 123.97(11) . . ?
C7 C10 C11 120.97(13) . . ?
C7 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C55 N11 C58 115.64(12) . . ?
C10 C11 C12 117.48(13) . . ?
C10 C11 C16 121.88(13) . . ?
C12 C11 C16 120.64(13) . . ?
C58 N12 N10 116.54(12) . . ?
C13 C12 C11 122.01(13) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 120.94(13) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C9 C14 C15 108.71(12) . . ?
C9 C14 C22 111.04(12) . . ?
C15 C14 C22 110.08(12) . . ?
C9 C14 C23 108.05(12) . . ?
C15 C14 C23 109.56(12) . . ?
C22 C14 C23 109.37(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.42(13) . . ?
C17 C16 C11 121.01(13) . . ?
C21 C16 C11 121.57(13) . . ?
C18 C17 C16 121.42(13) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 N4 123.62(12) . . ?
C17 C18 C19 120.86(13) . . ?
N4 C18 C19 115.49(12) . . ?
N6 C19 C20 119.87(13) . . ?
N6 C19 C18 122.70(13) . . ?
C20 C19 C18 117.42(12) . . ?
C21 C20 C19 121.07(13) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 121.75(13) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 N6 127.37(13) . . ?
N5 C24 C31 116.61(12) . . ?
N6 C24 C31 116.01(12) . . ?
C30 C25 C26 120.67(13) . . ?
C30 C25 N4 119.17(13) . . ?
C26 C25 N4 120.11(13) . . ?
C27 C26 C25 119.12(14) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.64(15) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.78(14) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.28(15) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.47(15) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C33 C31 C24 112.17(12) . . ?
C33 C31 C32 109.23(13) . . ?
C24 C31 C32 108.89(12) . . ?
C33 C31 C34 109.40(13) . . ?
C24 C31 C34 108.04(12) . . ?
C32 C31 C34 109.06(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.69(13) . . ?
C36 C35 N7 120.29(13) . . ?
C40 C35 N7 118.95(13) . . ?
C35 C36 C37 119.01(14) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 120.62(14) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.92(14) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.27(15) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 119.48(14) . . ?
C39 C40 H40 120.3 . . ?
C35 C40 H40 120.3 . . ?
N8 C41 N9 127.02(13) . . ?
N8 C41 C44 116.22(12) . . ?
N9 C41 C44 116.75(12) . . ?
N9 C42 C46 119.81(13) . . ?
N9 C42 C43 123.26(13) . . ?
C46 C42 C43 116.92(13) . . ?
C49 C43 N7 123.68(13) . . ?
C49 C43 C42 121.37(13) . . ?
N7 C43 C42 114.92(12) . . ?
C41 C44 C45 109.91(12) . . ?
C41 C44 C50 110.83(11) . . ?
C45 C44 C50 109.01(12) . . ?
C41 C44 C51 107.42(12) . . ?
C45 C44 C51 109.57(12) . . ?
C50 C44 C51 110.08(12) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C42 121.07(13) . . ?
C47 C46 H46 119.5 . . ?
C42 C46 H46 119.5 . . ?
C46 C47 C48 122.16(13) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C49 C48 C47 117.14(13) . . ?
C49 C48 C52 121.44(13) . . ?
C47 C48 C52 121.41(13) . . ?
C43 C49 C48 121.11(13) . . ?
C43 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 117.35(13) . . ?
C53 C52 C48 121.19(13) . . ?
C57 C52 C48 121.46(13) . . ?
C54 C53 C52 121.19(13) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 N10 123.69(13) . . ?
C53 C54 C55 121.30(13) . . ?
N10 C54 C55 114.99(12) . . ?
N11 C55 C56 119.95(13) . . ?
N11 C55 C54 122.87(13) . . ?
C56 C55 C54 117.17(13) . . ?
C57 C56 C55 120.99(13) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C52 121.95(14) . . ?
C56 C57 H57 119.0 . . ?
C52 C57 H57 119.0 . . ?
N12 C58 N11 127.29(13) . . ?
N12 C58 C65 116.48(12) . . ?
N11 C58 C65 116.23(12) . . ?
C64 C59 C60 120.78(13) . . ?
C64 C59 N10 120.23(13) . . ?
C60 C59 N10 118.91(13) . . ?
C61 C60 C59 119.39(15) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C62 C61 C60 120.23(16) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C63 C62 C61 119.87(14) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 120.68(14) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.05(14) . . ?
C59 C64 H64 120.5 . . ?
C63 C64 H64 120.5 . . ?
C66 C65 C58 111.83(12) . . ?
C66 C65 C67 108.97(12) . . ?
C58 C65 C67 109.31(12) . . ?
C66 C65 C68 109.95(13) . . ?
C58 C65 C68 107.87(12) . . ?
C67 C65 C68 108.86(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.051


_exptl_crystal_preparation       'Magnetic properties'
