# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_pClo1
_database_code_depnum_ccdc_archive 'CCDC 1402481'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H24 Cl4 N6'
_chemical_formula_moiety         'C34 H24 Cl4 N6'
_chemical_formula_weight         658.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.6803(13)
_cell_length_b                   18.549(4)
_cell_length_c                   11.229(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.711(15)
_cell_angle_gamma                90.0000
_cell_volume                     1597.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          1.500
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676.00
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_T_max  0.695

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10621
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2712
_reflns_number_gt                2143
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1694
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2712
_refine_ls_number_parameters     199
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0939P)²+0.1987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.24107(11) 0.18254(5) 0.83447(8) 0.0879(4) Uani 1.0 4 d . . .
Cl2 Cl 1.48988(14) 0.36853(7) 1.07402(11) 0.1140(5) Uani 1.0 4 d . . .
N3 N 1.4423(4) 0.42976(15) 0.3892(3) 0.0805(9) Uani 1.0 4 d . . .
N14 N 0.8424(3) 0.42056(9) 0.67111(16) 0.0429(5) Uani 1.0 4 d . . .
N15 N 1.0704(3) 0.43407(9) 0.53970(17) 0.0417(5) Uani 1.0 4 d . . .
C4 C 1.3006(5) 0.39605(19) 0.9954(3) 0.0708(9) Uani 1.0 4 d . . .
C5 C 1.3089(5) 0.44671(19) 0.9064(3) 0.0747(9) Uani 1.0 4 d . . .
C6 C 1.1585(4) 0.46682(16) 0.8437(3) 0.0641(8) Uani 1.0 4 d . . .
C7 C 0.9990(4) 0.43661(13) 0.8679(3) 0.0502(7) Uani 1.0 4 d . . .
C8 C 0.9950(4) 0.38750(16) 0.9605(3) 0.0620(8) Uani 1.0 4 d . . .
C9 C 1.1432(5) 0.36729(18) 1.0248(3) 0.0729(9) Uani 1.0 4 d . . .
C10 C 1.1442(3) 0.47433(12) 0.4566(2) 0.0401(6) Uani 1.0 4 d . . .
C11 C 0.9259(3) 0.45950(11) 0.5855(2) 0.0385(5) Uani 1.0 4 d . . .
C12 C 0.8377(4) 0.45303(14) 0.7923(3) 0.0508(7) Uani 1.0 4 d . . .
C13 C 0.8685(4) 0.34189(12) 0.6713(3) 0.0452(6) Uani 1.0 4 d . . .
C16 C 1.3086(4) 0.44895(13) 0.4171(3) 0.0518(7) Uani 1.0 4 d . . .
C17 C 0.7105(3) 0.30423(12) 0.7159(2) 0.0430(6) Uani 1.0 4 d . . .
C18 C 0.5456(4) 0.31846(15) 0.6656(3) 0.0604(8) Uani 1.0 4 d . . .
C19 C 0.4014(4) 0.28242(18) 0.7018(3) 0.0668(8) Uani 1.0 4 d . . .
C20 C 0.4206(4) 0.23119(15) 0.7903(3) 0.0564(7) Uani 1.0 4 d . . .
C21 C 0.7261(4) 0.25274(13) 0.8047(3) 0.0471(6) Uani 1.0 4 d . . .
C22 C 0.5826(4) 0.21659(14) 0.8429(3) 0.0536(7) Uani 1.0 4 d . . .
H5 H 1.4152 0.4672 0.8888 0.0896 Uiso 1.0 4 calc R . .
H6 H 1.1640 0.5013 0.7838 0.0770 Uiso 1.0 4 calc R . .
H8 H 0.8888 0.3676 0.9797 0.0744 Uiso 1.0 4 calc R . .
H9 H 1.1374 0.3346 1.0873 0.0874 Uiso 1.0 4 calc R . .
H12A H 0.7368 0.4348 0.8315 0.0609 Uiso 1.0 4 calc R . .
H12B H 0.8249 0.5049 0.7847 0.0609 Uiso 1.0 4 calc R . .
H13A H 0.9699 0.3298 0.7221 0.0543 Uiso 1.0 4 calc R . .
H13B H 0.8893 0.3256 0.5911 0.0543 Uiso 1.0 4 calc R . .
H18 H 0.5326 0.3532 0.6061 0.0725 Uiso 1.0 4 calc R . .
H19 H 0.2918 0.2924 0.6670 0.0801 Uiso 1.0 4 calc R . .
H21 H 0.8357 0.2423 0.8393 0.0566 Uiso 1.0 4 calc R . .
H22 H 0.5947 0.1826 0.9037 0.0643 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C20 1.740(3) yes . .
Cl2 C4 1.741(4) yes . .
N3 C16 1.145(4) yes . .
N14 C11 1.384(3) yes . .
N14 C12 1.490(3) yes . .
N14 C13 1.473(3) yes . .
N15 C10 1.341(3) yes . .
N15 C11 1.332(3) yes . .
C4 C5 1.375(5) yes . .
C4 C9 1.376(5) yes . .
C5 C6 1.376(5) yes . .
C6 C7 1.386(5) yes . .
C7 C8 1.384(4) yes . .
C7 C12 1.500(4) yes . .
C8 C9 1.370(5) yes . .
C10 C11 1.413(3) yes . 3_766
C10 C16 1.437(4) yes . .
C13 C17 1.506(4) yes . .
C17 C18 1.387(4) yes . .
C17 C21 1.382(4) yes . .
C18 C19 1.372(5) yes . .
C19 C20 1.378(5) yes . .
C20 C22 1.378(4) yes . .
C21 C22 1.376(4) yes . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C11 N14 C12 117.10(18) yes . . .
C11 N14 C13 116.81(19) yes . . .
C12 N14 C13 114.09(18) yes . . .
C10 N15 C11 117.30(19) yes . . .
Cl2 C4 C5 120.2(3) yes . . .
Cl2 C4 C9 119.1(3) yes . . .
C5 C4 C9 120.7(3) yes . . .
C4 C5 C6 119.4(3) yes . . .
C5 C6 C7 121.2(3) yes . . .
C6 C7 C8 117.7(3) yes . . .
C6 C7 C12 121.4(3) yes . . .
C8 C7 C12 120.8(3) yes . . .
C7 C8 C9 121.9(3) yes . . .
C4 C9 C8 119.0(3) yes . . .
N15 C10 C11 123.4(2) yes . . 3_766
N15 C10 C16 116.0(2) yes . . .
C11 C10 C16 120.5(2) yes 3_766 . .
N14 C11 N15 120.35(19) yes . . .
N14 C11 C10 120.3(2) yes . . 3_766
N15 C11 C10 119.3(2) yes . . 3_766
N14 C12 C7 112.3(2) yes . . .
N14 C13 C17 110.4(2) yes . . .
N3 C16 C10 177.6(3) yes . . .
C13 C17 C18 120.7(3) yes . . .
C13 C17 C21 121.1(3) yes . . .
C18 C17 C21 118.2(3) yes . . .
C17 C18 C19 121.4(3) yes . . .
C18 C19 C20 119.3(3) yes . . .
Cl1 C20 C19 120.2(2) yes . . .
Cl1 C20 C22 119.2(2) yes . . .
C19 C20 C22 120.6(3) yes . . .
C17 C21 C22 121.2(3) yes . . .
C20 C22 C21 119.4(3) yes . . .
C4 C5 H5 120.294 no . . .
C6 C5 H5 120.299 no . . .
C5 C6 H6 119.393 no . . .
C7 C6 H6 119.396 no . . .
C7 C8 H8 119.035 no . . .
C9 C8 H8 119.045 no . . .
C4 C9 H9 120.511 no . . .
C8 C9 H9 120.506 no . . .
N14 C12 H12A 109.137 no . . .
N14 C12 H12B 109.135 no . . .
C7 C12 H12A 109.140 no . . .
C7 C12 H12B 109.141 no . . .
H12A C12 H12B 107.867 no . . .
N14 C13 H13A 109.581 no . . .
N14 C13 H13B 109.575 no . . .
C17 C13 H13A 109.569 no . . .
C17 C13 H13B 109.566 no . . .
H13A C13 H13B 108.113 no . . .
C17 C18 H18 119.305 no . . .
C19 C18 H18 119.304 no . . .
C18 C19 H19 120.356 no . . .
C20 C19 H19 120.345 no . . .
C17 C21 H21 119.404 no . . .
C22 C21 H21 119.412 no . . .
C20 C22 H22 120.301 no . . .
C21 C22 H22 120.304 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 N14 C12 C7 -85.1(3) no . . . .
C12 N14 C11 N15 114.8(3) no . . . .
C12 N14 C11 C10 -66.9(3) no . . . 3_766
C11 N14 C13 C17 -149.74(17) no . . . .
C13 N14 C11 N15 -25.7(3) no . . . .
C13 N14 C11 C10 152.48(18) no . . . 3_766
C12 N14 C13 C17 68.5(3) no . . . .
C13 N14 C12 C7 56.5(3) no . . . .
C10 N15 C11 N14 179.63(18) no . . . .
C10 N15 C11 C10 1.4(3) no . . . 3_766
C11 N15 C10 C11 -1.5(3) no . . . 3_766
C11 N15 C10 C16 174.29(17) no . . . .
Cl2 C4 C5 C6 178.8(3) no . . . .
Cl2 C4 C9 C8 -178.2(2) no . . . .
C5 C4 C9 C8 2.9(5) no . . . .
C9 C4 C5 C6 -2.3(5) no . . . .
C4 C5 C6 C7 -0.4(5) no . . . .
C5 C6 C7 C8 2.4(4) no . . . .
C5 C6 C7 C12 -174.1(3) no . . . .
C6 C7 C8 C9 -1.8(4) no . . . .
C6 C7 C12 N14 69.7(3) no . . . .
C8 C7 C12 N14 -106.7(3) no . . . .
C12 C7 C8 C9 174.7(3) no . . . .
C7 C8 C9 C4 -0.8(5) no . . . .
N15 C10 C11 N14 179.73(18) no . . 3_766 3_766
N15 C10 C11 N15 1.5(4) no . . 3_766 3_766
C16 C10 C11 N14 4.1(4) no . . 3_766 3_766
C16 C10 C11 N15 -174.08(19) no . . 3_766 3_766
N14 C13 C17 C18 52.7(3) no . . . .
N14 C13 C17 C21 -129.7(2) no . . . .
C13 C17 C18 C19 177.3(2) no . . . .
C13 C17 C21 C22 -177.88(19) no . . . .
C18 C17 C21 C22 -0.2(4) no . . . .
C21 C17 C18 C19 -0.4(4) no . . . .
C17 C18 C19 C20 0.2(5) no . . . .
C18 C19 C20 Cl1 -177.8(3) no . . . .
C18 C19 C20 C22 0.6(5) no . . . .
Cl1 C20 C22 C21 177.22(17) no . . . .
C19 C20 C22 C21 -1.2(4) no . . . .
C17 C21 C22 C20 1.0(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N3 N14 3.579(4) no . 3_766
N3 N15 3.388(4) no . .
N3 C11 3.517(4) no . 3_766
N14 C6 3.153(4) no . .
N14 C8 3.457(4) no . .
N14 C10 3.563(3) no . .
N14 C16 2.842(3) no . 3_766
N14 C18 2.962(4) no . .
N14 C21 3.587(3) no . .
N15 N15 2.803(3) no . 3_766
N15 C6 3.501(4) no . .
N15 C12 3.441(4) no . .
N15 C13 2.780(3) no . .
C4 C7 2.769(5) no . .
C5 C8 2.743(5) no . .
C6 C9 2.754(5) no . .
C6 C11 3.335(4) no . .
C7 C11 3.222(4) no . .
C7 C13 2.959(4) no . .
C8 C13 3.451(4) no . .
C10 C10 2.639(4) no . 3_766
C10 C12 3.111(4) no . 3_766
C11 C11 2.729(4) no . 3_766
C11 C16 3.575(4) no . .
C12 C16 3.137(4) no . 3_766
C12 C17 3.038(4) no . .
C17 C20 2.769(4) no . .
C18 C22 2.750(4) no . .
C19 C21 2.755(4) no . .
Cl1 Cl2 3.5551(16) no . 4_354
Cl1 N3 3.181(3) no . 4_355
Cl2 Cl1 3.5551(16) no . 4_655
N3 Cl1 3.181(3) no . 4_654
N15 C22 3.566(4) no . 4_554
C22 N15 3.566(4) no . 4_455
Cl1 H19 2.8129 no . .
Cl1 H22 2.7895 no . .
Cl2 H5 2.8089 no . .
Cl2 H9 2.7903 no . .
N3 H12B 3.0189 no . 3_766
N14 H6 3.1067 no . .
N14 H18 2.7560 no . .
N15 H6 3.0663 no . .
N15 H13A 2.9465 no . .
N15 H13B 2.5280 no . .
C4 H6 3.2125 no . .
C4 H8 3.2035 no . .
C5 H9 3.2309 no . .
C6 H8 3.2112 no . .
C6 H12A 3.2896 no . .
C6 H12B 2.7094 no . .
C6 H13A 3.1987 no . .
C7 H5 3.2442 no . .
C7 H9 3.2452 no . .
C7 H13A 2.5728 no . .
C8 H6 3.2129 no . .
C8 H12A 2.5556 no . .
C8 H12B 3.1784 no . .
C8 H13A 2.8809 no . .
C8 H21 3.2315 no . .
C9 H5 3.2298 no . .
C10 H6 3.5344 no . 3_766
C10 H12B 2.7583 no . 3_766
C11 H6 2.9193 no . .
C11 H12A 3.2133 no . .
C11 H12B 2.5449 no . .
C11 H13A 2.8647 no . .
C11 H13B 2.5003 no . .
C12 H6 2.6678 no . .
C12 H8 2.6488 no . .
C12 H13A 2.6367 no . .
C12 H13B 3.3056 no . .
C12 H18 3.5817 no . .
C13 H8 3.4919 no . .
C13 H12A 2.7194 no . .
C13 H12B 3.3036 no . .
C13 H18 2.6567 no . .
C13 H21 2.6604 no . .
C16 H12A 3.5316 no . 3_766
C16 H12B 2.5884 no . 3_766
C17 H8 3.4134 no . .
C17 H12A 2.7500 no . .
C17 H19 3.2439 no . .
C17 H22 3.2408 no . .
C18 H12A 3.1654 no . .
C18 H13A 3.2974 no . .
C18 H13B 2.8096 no . .
C18 H21 3.2175 no . .
C19 H22 3.2327 no . .
C20 H18 3.2104 no . .
C20 H21 3.2158 no . .
C21 H8 3.1194 no . .
C21 H12A 3.3903 no . .
C21 H13A 2.5641 no . .
C21 H13B 3.0717 no . .
C21 H18 3.2160 no . .
C22 H19 3.2331 no . .
H5 H6 2.3014 no . .
H6 H12A 3.5697 no . .
H6 H12B 2.6057 no . .
H6 H13A 3.5673 no . .
H8 H9 2.2941 no . .
H8 H12A 2.3453 no . .
H8 H12B 3.3786 no . .
H8 H13A 3.0688 no . .
H8 H21 2.8271 no . .
H12A H13A 2.9514 no . .
H12A H18 3.2833 no . .
H12B H13A 3.5148 no . .
H13A H18 3.5715 no . .
H13A H21 2.3571 no . .
H13B H18 2.8000 no . .
H13B H21 3.2298 no . .
H18 H19 2.2970 no . .
H21 H22 2.3024 no . .
Cl1 H13B 3.0522 no . 4_455
Cl1 H18 3.5732 no . 4_455
Cl1 H21 3.3080 no . 1_455
Cl2 H5 3.1564 no . 3_867
Cl2 H8 3.2884 no . 1_655
N3 H18 2.8763 no . 1_655
N3 H21 3.3363 no . 4_554
N3 H22 3.3968 no . 4_554
N15 H19 3.4068 no . 1_655
N15 H22 2.6608 no . 4_554
C4 H5 3.5527 no . 3_867
C4 H12B 3.2605 no . 3_767
C5 H5 3.4449 no . 3_867
C5 H12A 3.4381 no . 1_655
C9 H12B 3.1950 no . 3_767
C10 H22 2.9920 no . 4_554
C12 H5 3.4794 no . 1_455
C13 H19 3.3804 no . 1_655
C13 H22 3.5710 no . 4_554
C16 H18 3.2055 no . 1_655
C16 H22 2.9416 no . 4_554
C17 H9 2.9928 no . 4_454
C18 H9 3.0646 no . 4_454
C19 H9 3.1421 no . 4_454
C19 H13A 3.4462 no . 1_455
C20 H9 3.1332 no . 4_454
C20 H13B 3.5573 no . 4_455
C21 H9 2.9823 no . 4_454
C22 H9 3.0711 no . 4_454
C22 H13B 3.3130 no . 4_455
H5 Cl2 3.1564 no . 3_867
H5 C4 3.5527 no . 3_867
H5 C5 3.4449 no . 3_867
H5 C12 3.4794 no . 1_655
H5 H5 3.0174 no . 3_867
H5 H12A 2.6513 no . 1_655
H5 H12B 3.4796 no . 1_655
H8 Cl2 3.2884 no . 1_455
H9 C17 2.9928 no . 4_555
H9 C18 3.0646 no . 4_555
H9 C19 3.1421 no . 4_555
H9 C20 3.1332 no . 4_555
H9 C21 2.9823 no . 4_555
H9 C22 3.0711 no . 4_555
H9 H12B 3.3123 no . 3_767
H9 H13B 3.5460 no . 4_555
H9 H18 3.5836 no . 4_555
H9 H21 3.4580 no . 4_555
H9 H22 3.5969 no . 4_555
H12A C5 3.4381 no . 1_455
H12A H5 2.6513 no . 1_455
H12B C4 3.2605 no . 3_767
H12B C9 3.1950 no . 3_767
H12B H5 3.4796 no . 1_455
H12B H9 3.3123 no . 3_767
H13A C19 3.4462 no . 1_655
H13A H19 2.6679 no . 1_655
H13B Cl1 3.0522 no . 4_554
H13B C20 3.5573 no . 4_554
H13B C22 3.3130 no . 4_554
H13B H9 3.5460 no . 4_454
H13B H19 3.2264 no . 1_655
H13B H22 2.6940 no . 4_554
H18 Cl1 3.5732 no . 4_554
H18 N3 2.8763 no . 1_455
H18 C16 3.2055 no . 1_455
H18 H9 3.5836 no . 4_454
H19 N15 3.4068 no . 1_455
H19 C13 3.3804 no . 1_455
H19 H13A 2.6679 no . 1_455
H19 H13B 3.2264 no . 1_455
H19 H22 3.2903 no . 4_454
H21 Cl1 3.3080 no . 1_655
H21 N3 3.3363 no . 4_455
H21 H9 3.4580 no . 4_454
H22 N3 3.3968 no . 4_455
H22 N15 2.6608 no . 4_455
H22 C10 2.9920 no . 4_455
H22 C13 3.5710 no . 4_455
H22 C16 2.9416 no . 4_455
H22 H9 3.5969 no . 4_454
H22 H13B 2.6940 no . 4_455
H22 H19 3.2903 no . 4_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_p-methyl_yo_2_____________
_database_code_depnum_ccdc_archive 'CCDC 1402490'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H36 N6'
_chemical_formula_moiety         'C38 H36 N6'
_chemical_formula_weight         576.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.613(5)
_cell_length_b                   5.9425(10)
_cell_length_c                   22.998(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.411(8)
_cell_angle_gamma                90.0000
_cell_volume                     3151.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2757
_cell_measurement_theta_min      7.85
_cell_measurement_theta_max      65.08
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224.00
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12678
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2829
_reflns_number_gt                2184
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1392
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2829
_refine_ls_number_parameters     199
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0817P)²+0.5933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N19 N 0.31922(5) 0.8634(3) 0.92237(6) 0.0509(4) Uani 1.0 8 d . . .
N22 N 0.30008(6) 0.6258(3) 0.99804(6) 0.0514(4) Uani 1.0 8 d . . .
N23 N 0.28699(8) 0.2068(3) 1.09479(8) 0.0834(6) Uani 1.0 8 d . . .
C1 C 0.36857(8) 1.2714(4) 0.74459(8) 0.0602(5) Uani 1.0 8 d . . .
C2 C 0.36732(8) 1.3368(3) 0.80198(8) 0.0609(5) Uani 1.0 8 d . . .
C3 C 0.34261(8) 1.2021(3) 0.83875(7) 0.0578(5) Uani 1.0 8 d . . .
C4 C 0.31846(7) 0.9957(3) 0.81956(7) 0.0494(4) Uani 1.0 8 d . . .
C5 C 0.31876(8) 0.9322(4) 0.76165(7) 0.0611(5) Uani 1.0 8 d . . .
C6 C 0.34322(8) 1.0681(4) 0.72500(8) 0.0658(6) Uani 1.0 8 d . . .
C7 C 0.39761(10) 1.4154(4) 0.70523(10) 0.0882(7) Uani 1.0 8 d . . .
C8 C 0.29200(8) 0.8428(3) 0.85863(7) 0.0558(5) Uani 1.0 8 d . . .
C10 C 0.37962(7) 0.7834(3) 0.93802(7) 0.0546(5) Uani 1.0 8 d . . .
C11 C 0.41198(6) 0.8735(3) 0.99706(7) 0.0488(4) Uani 1.0 8 d . . .
C12 C 0.40044(8) 1.0820(3) 1.01835(8) 0.0614(5) Uani 1.0 8 d . . .
C13 C 0.43071(8) 1.1590(4) 1.07259(8) 0.0661(5) Uani 1.0 8 d . . .
C14 C 0.47406(7) 1.0326(4) 1.10744(8) 0.0635(5) Uani 1.0 8 d . . .
C15 C 0.48604(8) 0.8264(4) 1.08578(9) 0.0751(6) Uani 1.0 8 d . . .
C16 C 0.45514(8) 0.7473(4) 1.03183(8) 0.0629(5) Uani 1.0 8 d . . .
C17 C 0.50625(10) 1.1162(5) 1.16774(10) 0.0926(8) Uani 1.0 8 d . . .
C18 C 0.28480(7) 0.8008(3) 0.96178(7) 0.0474(4) Uani 1.0 8 d . . .
C20 C 0.26526(7) 0.5756(3) 1.03501(7) 0.0495(4) Uani 1.0 8 d . . .
C21 C 0.27888(7) 0.3719(4) 1.06931(8) 0.0589(5) Uani 1.0 8 d . . .
H2 H 0.3834 1.4743 0.8161 0.0731 Uiso 1.0 8 calc R . .
H3 H 0.3422 1.2510 0.8771 0.0694 Uiso 1.0 8 calc R . .
H5 H 0.3022 0.7957 0.7472 0.0733 Uiso 1.0 8 calc R . .
H6 H 0.3426 1.0216 0.6863 0.0790 Uiso 1.0 8 calc R . .
H7A H 0.3923 1.3480 0.6665 0.1059 Uiso 1.0 8 calc R . .
H7B H 0.4383 1.4266 0.7225 0.1059 Uiso 1.0 8 calc R . .
H7C H 0.3807 1.5630 0.7017 0.1059 Uiso 1.0 8 calc R . .
H8A H 0.2510 0.8771 0.8530 0.0670 Uiso 1.0 8 calc R . .
H8B H 0.2955 0.6883 0.8462 0.0670 Uiso 1.0 8 calc R . .
H10A H 0.3996 0.8292 0.9072 0.0655 Uiso 1.0 8 calc R . .
H10B H 0.3798 0.6203 0.9395 0.0655 Uiso 1.0 8 calc R . .
H12 H 0.3717 1.1719 0.9957 0.0737 Uiso 1.0 8 calc R . .
H13 H 0.4218 1.2995 1.0861 0.0793 Uiso 1.0 8 calc R . .
H15 H 0.5155 0.7385 1.1079 0.0901 Uiso 1.0 8 calc R . .
H16 H 0.4637 0.6058 1.0187 0.0755 Uiso 1.0 8 calc R . .
H17A H 0.5455 1.0622 1.1754 0.1112 Uiso 1.0 8 calc R . .
H17B H 0.4874 1.0617 1.1980 0.1112 Uiso 1.0 8 calc R . .
H17C H 0.5063 1.2778 1.1680 0.1112 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N19 C8 1.474(2) yes . .
N19 C10 1.473(2) yes . .
N19 C18 1.392(3) yes . .
N22 C18 1.333(2) yes . .
N22 C20 1.337(3) yes . .
N23 C21 1.138(3) yes . .
C1 C2 1.382(3) yes . .
C1 C6 1.380(3) yes . .
C1 C7 1.513(4) yes . .
C2 C3 1.381(3) yes . .
C3 C4 1.385(3) yes . .
C4 C5 1.386(3) yes . .
C4 C8 1.505(3) yes . .
C5 C6 1.380(3) yes . .
C10 C11 1.506(3) yes . .
C11 C12 1.381(3) yes . .
C11 C16 1.375(3) yes . .
C12 C13 1.376(3) yes . .
C13 C14 1.379(3) yes . .
C14 C15 1.375(3) yes . .
C14 C17 1.515(3) yes . .
C15 C16 1.380(3) yes . .
C18 C20 1.407(3) yes . 7_567
C20 C21 1.443(3) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C8 N19 C10 114.13(14) yes . . .
C8 N19 C18 115.76(13) yes . . .
C10 N19 C18 115.15(13) yes . . .
C18 N22 C20 116.80(15) yes . . .
C2 C1 C6 117.45(19) yes . . .
C2 C1 C7 121.18(18) yes . . .
C6 C1 C7 121.35(18) yes . . .
C1 C2 C3 121.34(17) yes . . .
C2 C3 C4 121.17(16) yes . . .
C3 C4 C5 117.43(17) yes . . .
C3 C4 C8 122.68(15) yes . . .
C5 C4 C8 119.88(15) yes . . .
C4 C5 C6 121.12(17) yes . . .
C1 C6 C5 121.45(18) yes . . .
N19 C8 C4 113.30(14) yes . . .
N19 C10 C11 112.50(14) yes . . .
C10 C11 C12 122.55(14) yes . . .
C10 C11 C16 119.98(16) yes . . .
C12 C11 C16 117.47(15) yes . . .
C11 C12 C13 121.08(16) yes . . .
C12 C13 C14 121.45(19) yes . . .
C13 C14 C15 117.37(17) yes . . .
C13 C14 C17 121.1(2) yes . . .
C15 C14 C17 121.48(18) yes . . .
C14 C15 C16 121.28(18) yes . . .
C11 C16 C15 121.33(18) yes . . .
N19 C18 N22 119.90(15) yes . . .
N19 C18 C20 120.62(15) yes . . 7_567
N22 C18 C20 119.46(16) yes . . 7_567
N22 C20 C18 123.72(15) yes . . 7_567
N22 C20 C21 116.07(15) yes . . .
C18 C20 C21 120.03(16) yes 7_567 . .
N23 C21 C20 176.48(18) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_p-methyl_r_1______________
_database_code_depnum_ccdc_archive 'CCDC 1402491'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H36 N6'
_chemical_formula_moiety         'C38 H36 N6'
_chemical_formula_weight         576.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   4.832(8)
_cell_length_b                   26.06(4)
_cell_length_c                   12.243(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.40(8)
_cell_angle_gamma                90.0000
_cell_volume                     1541(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6429
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      54.15
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12693
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2763
_reflns_number_gt                1039
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2182
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2763
_refine_ls_number_parameters     199
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0905P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.5945(10) 0.46940(15) 0.2884(4) 0.0777(14) Uani 1.0 4 d . . .
N3 N 0.1656(8) 0.41167(12) 0.6052(3) 0.0541(11) Uani 1.0 4 d . . .
N22 N -0.1137(8) 0.45313(12) 0.4788(3) 0.0513(10) Uani 1.0 4 d . . .
C2 C 0.0891(10) 0.45649(17) 0.5559(4) 0.0518(12) Uani 1.0 4 d . . .
C4 C -0.2026(9) 0.49455(17) 0.4249(4) 0.0482(12) Uani 1.0 4 d . . .
C5 C -0.4210(11) 0.48199(17) 0.3479(5) 0.0588(14) Uani 1.0 4 d . . .
C6 C 0.2910(12) 0.3673(2) 0.8776(5) 0.0849(17) Uani 1.0 4 d . . .
C7 C 0.3650(10) 0.40733(16) 0.6970(4) 0.0583(13) Uani 1.0 4 d . . .
C8 C 0.0402(10) 0.36283(15) 0.5718(4) 0.0586(13) Uani 1.0 4 d . . .
C9 C 0.2356(10) 0.33241(16) 0.5053(4) 0.0524(12) Uani 1.0 4 d . . .
C10 C 0.3039(11) 0.34869(18) 0.4038(5) 0.0686(15) Uani 1.0 4 d . . .
C11 C 0.4882(11) 0.3221(3) 0.3426(4) 0.0742(16) Uani 1.0 4 d . . .
C12 C 0.6129(11) 0.2779(3) 0.3803(5) 0.0696(16) Uani 1.0 4 d . . .
C13 C 0.5462(11) 0.26122(18) 0.4815(6) 0.0726(15) Uani 1.0 4 d . . .
C14 C 0.3588(11) 0.28776(17) 0.5434(4) 0.0654(14) Uani 1.0 4 d . . .
C15 C 0.8139(11) 0.2491(2) 0.3137(5) 0.099(2) Uani 1.0 4 d . . .
C16 C 0.2273(10) 0.40548(18) 0.8044(4) 0.0545(13) Uani 1.0 4 d . . .
C17 C 0.0396(11) 0.44131(19) 0.8344(5) 0.0706(15) Uani 1.0 4 d . . .
C18 C -0.0778(13) 0.4394(3) 0.9326(6) 0.0861(17) Uani 1.0 4 d . . .
C19 C -0.0125(13) 0.4018(3) 1.0070(5) 0.0807(17) Uani 1.0 4 d . . .
C20 C 0.1733(15) 0.3659(3) 0.9767(6) 0.097(2) Uani 1.0 4 d . . .
C21 C -0.1398(14) 0.4007(3) 1.1159(5) 0.122(3) Uani 1.0 4 d . . .
H6 H 0.4169 0.3420 0.8589 0.1019 Uiso 1.0 4 calc R . .
H7A H 0.4900 0.4365 0.6960 0.0699 Uiso 1.0 4 calc R . .
H7B H 0.4743 0.3765 0.6882 0.0699 Uiso 1.0 4 calc R . .
H8A H -0.1281 0.3693 0.5292 0.0703 Uiso 1.0 4 calc R . .
H8B H -0.0085 0.3434 0.6360 0.0703 Uiso 1.0 4 calc R . .
H10 H 0.2238 0.3785 0.3756 0.0823 Uiso 1.0 4 calc R . .
H11 H 0.5304 0.3342 0.2736 0.0891 Uiso 1.0 4 calc R . .
H13 H 0.6279 0.2315 0.5094 0.0872 Uiso 1.0 4 calc R . .
H14 H 0.3146 0.2754 0.6121 0.0785 Uiso 1.0 4 calc R . .
H15A H 0.7181 0.2332 0.2530 0.1182 Uiso 1.0 4 calc R . .
H15B H 0.9022 0.2231 0.3580 0.1182 Uiso 1.0 4 calc R . .
H15C H 0.9512 0.2723 0.2872 0.1182 Uiso 1.0 4 calc R . .
H17 H -0.0083 0.4676 0.7862 0.0847 Uiso 1.0 4 calc R . .
H18 H -0.2069 0.4643 0.9506 0.1033 Uiso 1.0 4 calc R . .
H20 H 0.2212 0.3397 1.0252 0.1166 Uiso 1.0 4 calc R . .
H21A H -0.2372 0.4323 1.1276 0.1468 Uiso 1.0 4 calc R . .
H21B H 0.0023 0.3967 1.1714 0.1468 Uiso 1.0 4 calc R . .
H21C H -0.2671 0.3725 1.1193 0.1468 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C5 1.144(7) yes . .
N3 C2 1.362(6) yes . .
N3 C7 1.467(6) yes . .
N3 C8 1.464(6) yes . .
N22 C2 1.346(6) yes . .
N22 C4 1.331(6) yes . .
C2 C4 1.406(7) yes . 3_566
C4 C5 1.436(7) yes . .
C6 C16 1.369(8) yes . .
C6 C20 1.354(9) yes . .
C7 C16 1.489(7) yes . .
C8 C9 1.490(7) yes . .
C9 C10 1.362(8) yes . .
C9 C14 1.383(7) yes . .
C10 C11 1.366(8) yes . .
C11 C12 1.374(8) yes . .
C12 C13 1.359(9) yes . .
C12 C15 1.487(8) yes . .
C13 C14 1.381(8) yes . .
C16 C17 1.359(8) yes . .
C17 C18 1.343(9) yes . .
C18 C19 1.370(9) yes . .
C19 C20 1.354(10) yes . .
C19 C21 1.483(9) yes . .
C6 H6 0.930 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 N3 C7 124.9(4) yes . . .
C2 N3 C8 121.0(4) yes . . .
C7 N3 C8 114.0(4) yes . . .
C2 N22 C4 121.0(4) yes . . .
N3 C2 N22 116.1(4) yes . . .
N3 C2 C4 127.1(5) yes . . 3_566
N22 C2 C4 116.8(4) yes . . 3_566
N22 C4 C2 122.2(4) yes . . 3_566
N22 C4 C5 111.3(4) yes . . .
C2 C4 C5 126.4(4) yes 3_566 . .
N1 C5 C4 176.4(5) yes . . .
C16 C6 C20 120.9(6) yes . . .
N3 C7 C16 112.3(4) yes . . .
N3 C8 C9 110.6(4) yes . . .
C8 C9 C10 120.2(4) yes . . .
C8 C9 C14 122.5(5) yes . . .
C10 C9 C14 117.3(5) yes . . .
C9 C10 C11 121.2(5) yes . . .
C10 C11 C12 121.8(5) yes . . .
C11 C12 C13 117.5(5) yes . . .
C11 C12 C15 121.7(6) yes . . .
C13 C12 C15 120.7(5) yes . . .
C12 C13 C14 120.9(5) yes . . .
C9 C14 C13 121.3(5) yes . . .
C6 C16 C7 120.2(5) yes . . .
C6 C16 C17 117.6(5) yes . . .
C7 C16 C17 122.2(5) yes . . .
C16 C17 C18 121.1(5) yes . . .
C17 C18 C19 121.8(6) yes . . .
C18 C19 C20 117.1(6) yes . . .
C18 C19 C21 121.2(6) yes . . .
C20 C19 C21 121.7(6) yes . . .
C6 C20 C19 121.5(6) yes . . .
C16 C6 H6 119.547 no . . .
C20 C6 H6 119.536 no . . .
N3 C7 H7A 109.142 no . . .
N3 C7 H7B 109.144 no . . .
C16 C7 H7A 109.149 no . . .
C16 C7 H7B 109.154 no . . .
H7A C7 H7B 107.865 no . . .
N3 C8 H8A 109.518 no . . .
N3 C8 H8B 109.522 no . . .
C9 C8 H8A 109.520 no . . .
C9 C8 H8B 109.532 no . . .
H8A C8 H8B 108.086 no . . .
C9 C10 H10 119.397 no . . .
C11 C10 H10 119.405 no . . .
C10 C11 H11 119.074 no . . .
C12 C11 H11 119.082 no . . .
C12 C13 H13 119.549 no . . .
C14 C13 H13 119.544 no . . .
C9 C14 H14 119.363 no . . .
C13 C14 H14 119.380 no . . .
C12 C15 H15A 109.472 no . . .
C12 C15 H15B 109.474 no . . .
C12 C15 H15C 109.469 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.476 no . . .
H15B C15 H15C 109.468 no . . .
C16 C17 H17 119.474 no . . .
C18 C17 H17 119.468 no . . .
C17 C18 H18 119.112 no . . .
C19 C18 H18 119.119 no . . .
C6 C20 H20 119.255 no . . .
C19 C20 H20 119.249 no . . .
C19 C21 H21A 109.484 no . . .
C19 C21 H21B 109.473 no . . .
C19 C21 H21C 109.463 no . . .
H21A C21 H21B 109.475 no . . .
H21A C21 H21C 109.473 no . . .
H21B C21 H21C 109.460 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N3 C7 C16 96.1(5) no . . . .
C7 N3 C2 N22 -174.8(4) no . . . .
C7 N3 C2 C4 6.6(7) no . . . 3_566
C2 N3 C8 C9 104.5(5) no . . . .
C8 N3 C2 N22 2.6(6) no . . . .
C8 N3 C2 C4 -176.0(4) no . . . 3_566
C7 N3 C8 C9 -77.9(5) no . . . .
C8 N3 C7 C16 -81.4(4) no . . . .
C2 N22 C4 C2 0.8(7) no . . . 3_566
C2 N22 C4 C5 -179.3(4) no . . . .
C4 N22 C2 N3 -179.5(4) no . . . .
C4 N22 C2 C4 -0.7(6) no . . . 3_566
N3 C2 C4 N22 179.3(4) no . . 3_566 3_566
N3 C2 C4 C5 -0.8(8) no . . 3_566 3_566
N22 C2 C4 N22 0.7(7) no . . 3_566 3_566
N22 C2 C4 C5 -179.4(4) no . . 3_566 3_566
C16 C6 C20 C19 0.5(9) no . . . .
C20 C6 C16 C7 178.1(5) no . . . .
C20 C6 C16 C17 -0.9(8) no . . . .
N3 C7 C16 C6 128.7(4) no . . . .
N3 C7 C16 C17 -52.4(6) no . . . .
N3 C8 C9 C10 -68.2(5) no . . . .
N3 C8 C9 C14 110.5(5) no . . . .
C8 C9 C10 C11 178.3(4) no . . . .
C8 C9 C14 C13 -177.8(4) no . . . .
C10 C9 C14 C13 0.8(7) no . . . .
C14 C9 C10 C11 -0.4(7) no . . . .
C9 C10 C11 C12 -0.0(8) no . . . .
C10 C11 C12 C13 0.1(8) no . . . .
C10 C11 C12 C15 -179.8(5) no . . . .
C11 C12 C13 C14 0.3(8) no . . . .
C15 C12 C13 C14 -179.7(5) no . . . .
C12 C13 C14 C9 -0.8(8) no . . . .
C6 C16 C17 C18 0.3(8) no . . . .
C7 C16 C17 C18 -178.7(4) no . . . .
C16 C17 C18 C19 0.6(9) no . . . .
C17 C18 C19 C20 -1.0(9) no . . . .
C17 C18 C19 C21 178.8(5) no . . . .
C18 C19 C20 C6 0.4(10) no . . . .
C21 C19 C20 C6 -179.3(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N22 3.278(7) no . .
N1 C7 3.402(8) no . 3_566
N3 C4 3.537(7) no . .
N3 C5 3.082(7) no . 3_566
N3 C6 3.567(8) no . .
N3 C10 3.050(7) no . .
N3 C14 3.451(8) no . .
N3 C17 2.987(8) no . .
N22 N22 2.723(6) no . 3_566
N22 C8 2.710(7) no . .
N22 C9 3.581(7) no . .
N22 C10 3.523(7) no . .
C2 C2 2.775(7) no . 3_566
C2 C5 3.563(8) no . .
C2 C9 3.371(8) no . .
C2 C10 3.540(8) no . .
C2 C16 3.372(8) no . .
C2 C17 3.447(9) no . .
C4 C4 2.668(7) no . 3_566
C4 C7 3.054(7) no . 3_566
C5 C7 2.950(8) no . 3_566
C5 C17 3.546(8) no . 3_566
C6 C18 2.687(9) no . .
C7 C9 3.105(7) no . .
C8 C16 3.168(8) no . .
C9 C12 2.797(8) no . .
C10 C13 2.724(8) no . .
C11 C14 2.704(8) no . .
C16 C19 2.765(9) no . .
C17 C20 2.695(9) no . .
N1 N22 3.492(8) no . 1_455
N1 C4 3.478(8) no . 1_455
N1 C10 3.488(8) no . 1_455
N1 C17 3.485(8) no . 3_466
N1 C21 3.566(9) no . 1_554
N22 N1 3.492(8) no . 1_655
N22 C5 3.557(8) no . 3_466
C2 C5 3.581(8) no . 1_655
C4 N1 3.478(8) no . 1_655
C4 C4 3.462(8) no . 3_466
C4 C5 3.416(8) no . 3_466
C5 N22 3.557(8) no . 3_466
C5 C2 3.581(8) no . 1_455
C5 C4 3.416(8) no . 3_466
C10 N1 3.488(8) no . 1_655
C17 N1 3.485(8) no . 3_466
C21 N1 3.566(9) no . 1_556
N1 H7A 2.5113 no . 3_566
N1 H17 3.4848 no . 3_566
N3 H10 2.9620 no . .
N3 H17 2.7981 no . .
N22 H8A 2.2708 no . .
N22 H8B 3.4781 no . .
N22 H10 2.8536 no . .
C2 H7A 2.6091 no . .
C2 H7B 3.2080 no . .
C2 H8A 2.5201 no . .
C2 H8B 3.1462 no . .
C2 H10 3.0824 no . .
C2 H17 2.8847 no . .
C4 H7A 2.6934 no . 3_566
C4 H8A 3.5194 no . .
C4 H17 2.9697 no . 3_566
C5 H7A 2.2157 no . 3_566
C5 H17 2.9817 no . 3_566
C6 H7A 3.0358 no . .
C6 H7B 2.5136 no . .
C6 H8B 3.3190 no . .
C6 H17 3.1777 no . .
C7 H6 2.6205 no . .
C7 H8A 3.2620 no . .
C7 H8B 2.5548 no . .
C7 H14 3.5991 no . .
C7 H17 2.6477 no . .
C8 H7A 3.2495 no . .
C8 H7B 2.5322 no . .
C8 H10 2.6129 no . .
C8 H14 2.6767 no . .
C9 H7B 2.7446 no . .
C9 H11 3.2066 no . .
C9 H13 3.2411 no . .
C10 H8A 2.6764 no . .
C10 H8B 3.2549 no . .
C10 H14 3.1861 no . .
C11 H13 3.1825 no . .
C11 H15A 2.8040 no . .
C11 H15B 3.2662 no . .
C11 H15C 2.6877 no . .
C12 H10 3.2255 no . .
C12 H14 3.2149 no . .
C13 H11 3.1776 no . .
C13 H15A 3.0272 no . .
C13 H15B 2.5214 no . .
C13 H15C 3.1304 no . .
C14 H7B 2.9574 no . .
C14 H8A 3.1728 no . .
C14 H8B 2.5758 no . .
C14 H10 3.1896 no . .
C15 H11 2.6473 no . .
C15 H13 2.6197 no . .
C16 H8B 2.8374 no . .
C16 H18 3.1837 no . .
C16 H20 3.2019 no . .
C17 H6 3.1765 no . .
C17 H7A 2.7935 no . .
C17 H7B 3.2649 no . .
C17 H8B 3.5269 no . .
C18 H20 3.1692 no . .
C18 H21A 2.5331 no . .
C18 H21B 3.1439 no . .
C18 H21C 3.0339 no . .
C19 H6 3.1946 no . .
C19 H17 3.2024 no . .
C20 H18 3.1660 no . .
C20 H21A 3.2432 no . .
C20 H21B 2.6655 no . .
C20 H21C 2.7906 no . .
C21 H18 2.6296 no . .
C21 H20 2.6270 no . .
H6 H7A 3.1933 no . .
H6 H7B 2.2980 no . .
H6 H8B 3.3754 no . .
H6 H14 3.5084 no . .
H6 H20 2.2668 no . .
H7A H8B 3.4841 no . .
H7A H17 2.7938 no . .
H7B H8A 3.4670 no . .
H7B H8B 2.5537 no . .
H7B H14 2.8927 no . .
H7B H17 3.5578 no . .
H8A H10 2.5773 no . .
H8A H14 3.3908 no . .
H8B H10 3.5272 no . .
H8B H14 2.3847 no . .
H10 H11 2.2750 no . .
H11 H15A 2.7975 no . .
H11 H15B 3.5476 no . .
H11 H15C 2.5982 no . .
H13 H14 2.2959 no . .
H13 H15A 3.1806 no . .
H13 H15B 2.3155 no . .
H13 H15C 3.3434 no . .
H17 H18 2.2526 no . .
H18 H21A 2.3299 no . .
H18 H21B 3.3620 no . .
H18 H21C 3.1785 no . .
H20 H21A 3.5263 no . .
H20 H21B 2.5734 no . .
H20 H21C 2.7853 no . .
N1 H10 2.7515 no . 1_455
N1 H11 3.5800 no . 1_455
N1 H17 2.6700 no . 3_466
N1 H18 3.5124 no . 3_466
N1 H21A 2.8217 no . 1_554
N1 H21B 3.0504 no . 1_454
N3 H7A 3.5334 no . 1_455
N22 H7A 3.3435 no . 1_455
C2 H7A 3.4410 no . 1_455
C5 H10 3.2199 no . 1_455
C5 H17 3.4352 no . 3_466
C5 H21A 3.1399 no . 1_554
C6 H13 3.4295 no . 4_555
C6 H15B 3.0198 no . 4_455
C7 H8A 3.3829 no . 1_655
C7 H8B 3.5507 no . 1_655
C7 H17 3.5588 no . 1_655
C8 H7B 3.1341 no . 1_455
C9 H8A 3.2280 no . 1_655
C9 H15C 3.3612 no . 1_455
C10 H8A 3.1577 no . 1_655
C10 H15C 2.9647 no . 1_455
C10 H21B 3.4022 no . 1_554
C11 H8A 3.1566 no . 1_655
C11 H15C 2.9651 no . 1_455
C11 H21C 3.2795 no . 1_654
C12 H6 3.2730 no . 4_554
C12 H8A 3.2335 no . 1_655
C12 H15C 3.3715 no . 1_455
C13 H6 3.1354 no . 4_554
C13 H8A 3.2728 no . 1_655
C13 H8B 3.5487 no . 1_655
C13 H15A 3.4090 no . 4_555
C13 H15B 3.5671 no . 1_455
C13 H20 3.1159 no . 4_554
C14 H8A 3.2738 no . 1_655
C14 H8B 3.5444 no . 1_655
C14 H15A 3.1104 no . 4_555
C14 H15B 3.5515 no . 1_455
C14 H20 3.3935 no . 4_554
C15 H6 3.1092 no . 4_554
C15 H8B 3.3714 no . 4_654
C15 H14 3.4681 no . 4_554
C15 H14 3.5560 no . 4_654
C16 H18 3.5755 no . 1_655
C17 H7A 3.1173 no . 1_455
C17 H21A 3.4587 no . 3_567
C18 H7A 3.5296 no . 1_455
C18 H18 3.1857 no . 3_567
C20 H13 3.3745 no . 4_555
C20 H15B 3.0197 no . 4_455
C20 H21C 3.1872 no . 1_655
C21 H11 3.0686 no . 1_456
H6 C12 3.2730 no . 4_555
H6 C13 3.1354 no . 4_555
H6 C15 3.1092 no . 4_555
H6 H13 2.8310 no . 4_555
H6 H15A 2.7800 no . 4_555
H6 H15B 3.0103 no . 4_455
H6 H15B 2.8947 no . 4_555
H6 H21C 3.5910 no . 1_655
H7A N3 3.5334 no . 1_655
H7A N22 3.3435 no . 1_655
H7A C2 3.4410 no . 1_655
H7A C17 3.1173 no . 1_655
H7A C18 3.5296 no . 1_655
H7A H8A 3.2893 no . 1_655
H7A H8B 3.5187 no . 1_655
H7A H17 2.7608 no . 1_655
H7A H18 3.4868 no . 1_655
H7B C8 3.1341 no . 1_655
H7B H8A 2.7739 no . 1_655
H7B H8B 2.7336 no . 1_655
H7B H15A 3.1843 no . 4_555
H8A C7 3.3829 no . 1_455
H8A C9 3.2280 no . 1_455
H8A C10 3.1577 no . 1_455
H8A C11 3.1566 no . 1_455
H8A C12 3.2335 no . 1_455
H8A C13 3.2728 no . 1_455
H8A C14 3.2738 no . 1_455
H8A H7A 3.2893 no . 1_455
H8A H7B 2.7739 no . 1_455
H8B C7 3.5507 no . 1_455
H8B C13 3.5487 no . 1_455
H8B C14 3.5444 no . 1_455
H8B C15 3.3714 no . 4_455
H8B H7A 3.5187 no . 1_455
H8B H7B 2.7336 no . 1_455
H8B H15A 2.8057 no . 4_455
H8B H15B 3.2609 no . 4_455
H8B H15C 3.5449 no . 4_455
H10 N1 2.7515 no . 1_655
H10 C5 3.2199 no . 1_655
H10 H15C 3.2396 no . 1_455
H10 H21B 2.7356 no . 1_554
H11 N1 3.5800 no . 1_655
H11 C21 3.0686 no . 1_654
H11 H15C 3.2385 no . 1_455
H11 H20 3.3578 no . 1_554
H11 H21A 3.3291 no . 1_654
H11 H21B 3.2504 no . 1_554
H11 H21B 3.0906 no . 1_654
H11 H21C 2.3682 no . 1_654
H13 C6 3.4295 no . 4_554
H13 C20 3.3745 no . 4_554
H13 H6 2.8310 no . 4_554
H13 H15A 3.1403 no . 4_555
H13 H20 2.7134 no . 4_554
H13 H20 3.4164 no . 4_654
H13 H21C 3.0631 no . 4_654
H14 C15 3.5560 no . 4_455
H14 C15 3.4681 no . 4_555
H14 H15A 3.4025 no . 4_455
H14 H15A 2.5808 no . 4_555
H14 H15C 3.0669 no . 4_455
H14 H20 3.2101 no . 4_554
H15A C13 3.4090 no . 4_554
H15A C14 3.1104 no . 4_554
H15A H6 2.7800 no . 4_554
H15A H7B 3.1843 no . 4_554
H15A H8B 2.8057 no . 4_654
H15A H13 3.1403 no . 4_554
H15A H14 2.5808 no . 4_554
H15A H14 3.4025 no . 4_654
H15B C6 3.0198 no . 4_654
H15B C13 3.5671 no . 1_655
H15B C14 3.5515 no . 1_655
H15B C20 3.0197 no . 4_654
H15B H6 2.8947 no . 4_554
H15B H6 3.0103 no . 4_654
H15B H8B 3.2609 no . 4_654
H15B H20 3.0152 no . 4_654
H15C C9 3.3612 no . 1_655
H15C C10 2.9647 no . 1_655
H15C C11 2.9651 no . 1_655
H15C C12 3.3715 no . 1_655
H15C H8B 3.5449 no . 4_654
H15C H10 3.2396 no . 1_655
H15C H11 3.2385 no . 1_655
H15C H14 3.0669 no . 4_654
H15C H21B 3.5489 no . 1_654
H15C H21C 3.4711 no . 1_654
H17 N1 2.6700 no . 3_466
H17 C5 3.4352 no . 3_466
H17 C7 3.5588 no . 1_455
H17 H7A 2.7608 no . 1_455
H17 H21A 3.0448 no . 3_567
H17 H21B 3.5755 no . 3_567
H18 N1 3.5124 no . 3_466
H18 C16 3.5755 no . 1_455
H18 C18 3.1857 no . 3_567
H18 H7A 3.4868 no . 1_455
H18 H18 2.9690 no . 3_567
H18 H21A 3.5909 no . 3_567
H20 C13 3.1159 no . 4_555
H20 C14 3.3935 no . 4_555
H20 H11 3.3578 no . 1_556
H20 H13 3.4164 no . 4_455
H20 H13 2.7134 no . 4_555
H20 H14 3.2101 no . 4_555
H20 H15B 3.0152 no . 4_455
H20 H21C 2.8344 no . 1_655
H21A N1 2.8217 no . 1_556
H21A C5 3.1399 no . 1_556
H21A C17 3.4587 no . 3_567
H21A H11 3.3291 no . 1_456
H21A H17 3.0448 no . 3_567
H21A H18 3.5909 no . 3_567
H21B N1 3.0504 no . 1_656
H21B C10 3.4022 no . 1_556
H21B H10 2.7356 no . 1_556
H21B H11 3.0906 no . 1_456
H21B H11 3.2504 no . 1_556
H21B H15C 3.5489 no . 1_456
H21B H17 3.5755 no . 3_567
H21C C11 3.2795 no . 1_456
H21C C20 3.1872 no . 1_455
H21C H6 3.5910 no . 1_455
H21C H11 2.3682 no . 1_456
H21C H13 3.0631 no . 4_455
H21C H15C 3.4711 no . 1_456
H21C H20 2.8344 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_YU8_1
_database_code_depnum_ccdc_archive 'CCDC 1402492'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H28 N6'
_chemical_formula_moiety         'C34 H28 N6'
_chemical_formula_weight         520.64
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   46.128(12)
_cell_length_b                   6.2135(14)
_cell_length_c                   20.163(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.884(19)
_cell_angle_gamma                90.0000
_cell_volume                     5675(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15470
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      71.56
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.680
_exptl_crystal_size_min          0.680
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192.00
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  0.674

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18545
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.920
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4794
_reflns_number_gt                2896
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1771
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4794
_refine_ls_number_parameters     361
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.10219(4) 0.7215(3) 0.11547(8) 0.0504(5) Uani 1.0 8 d . . .
N20 N 0.15312(4) 0.4790(4) 0.15504(9) 0.0557(5) Uani 1.0 8 d . . .
N23 N 0.08753(4) 0.5011(3) 0.02005(8) 0.0542(5) Uani 1.0 8 d . . .
N25 N 0.11224(5) 1.1357(4) 0.22395(11) 0.0768(7) Uani 1.0 8 d . . .
N26 N 0.16899(4) 0.6937(4) 0.24836(9) 0.0669(6) Uani 1.0 8 d . . .
N41 N 0.14156(6) 0.0764(5) 0.04097(13) 0.0927(8) Uani 1.0 8 d . . .
C1 C 0.13318(5) 0.4317(4) 0.10062(10) 0.0518(6) Uani 1.0 8 d . . .
C2 C 0.10743(5) 0.5540(4) 0.07871(10) 0.0482(6) Uani 1.0 8 d . . .
C4 C 0.12209(5) 0.7699(4) 0.17081(10) 0.0494(6) Uani 1.0 8 d . . .
C5 C 0.14788(5) 0.6488(4) 0.19274(10) 0.0523(6) Uani 1.0 8 d . . .
C7 C 0.19874(5) 0.6090(5) 0.25138(12) 0.0691(8) Uani 1.0 8 d . . .
C8 C 0.21415(5) 0.7019(5) 0.19892(11) 0.0605(7) Uani 1.0 8 d . . .
C9 C 0.23652(7) 0.5881(7) 0.17935(15) 0.0906(10) Uani 1.0 8 d . . .
C10 C 0.25225(9) 0.6699(12) 0.1345(3) 0.141(2) Uani 1.0 8 d . . .
C11 C 0.24603(13) 0.8653(14) 0.1074(3) 0.154(3) Uani 1.0 8 d . . .
C12 C 0.22358(12) 0.9868(8) 0.1254(2) 0.1285(18) Uani 1.0 8 d . . .
C13 C 0.20770(7) 0.9046(6) 0.17189(14) 0.0839(9) Uani 1.0 8 d . . .
C14 C 0.16943(5) 0.6190(4) 0.36919(10) 0.0543(6) Uani 1.0 8 d . . .
C15 C 0.15775(6) 0.4121(5) 0.36397(12) 0.0678(8) Uani 1.0 8 d . . .
C16 C 0.16333(7) 0.2723(5) 0.41782(16) 0.0812(9) Uani 1.0 8 d . . .
C17 C 0.18059(8) 0.3344(6) 0.47735(15) 0.0874(10) Uani 1.0 8 d . . .
C18 C 0.19260(7) 0.5358(6) 0.48359(12) 0.0818(9) Uani 1.0 8 d . . .
C19 C 0.18696(6) 0.6798(5) 0.42977(11) 0.0678(8) Uani 1.0 8 d . . .
C21 C 0.16180(6) 0.7759(5) 0.31160(10) 0.0670(8) Uani 1.0 8 d . . .
C22 C 0.11641(5) 0.9711(5) 0.20203(11) 0.0562(7) Uani 1.0 8 d . . .
C24 C 0.13827(6) 0.2359(5) 0.06654(13) 0.0647(7) Uani 1.0 8 d . . .
C27 C 0.09958(6) 0.5187(5) -0.04279(10) 0.0646(7) Uani 1.0 8 d . . .
C28 C 0.05802(5) 0.5968(4) 0.01358(11) 0.0599(7) Uani 1.0 8 d . . .
C29 C 0.04100(5) 0.5154(5) 0.06447(11) 0.0583(7) Uani 1.0 8 d . . .
C30 C 0.01989(7) 0.6433(6) 0.08442(15) 0.0898(10) Uani 1.0 8 d . . .
C31 C 0.00311(9) 0.5741(11) 0.1293(2) 0.1225(15) Uani 1.0 8 d . . .
C32 C 0.00648(10) 0.3733(12) 0.15459(19) 0.1302(19) Uani 1.0 8 d . . .
C33 C 0.02722(11) 0.2383(8) 0.13548(17) 0.1177(14) Uani 1.0 8 d . . .
C34 C 0.04469(7) 0.3109(6) 0.09085(14) 0.0851(9) Uani 1.0 8 d . . .
C35 C 0.08382(6) 0.3793(5) -0.09912(11) 0.0634(7) Uani 1.0 8 d . . .
C36 C 0.07934(6) 0.4518(6) -0.16507(12) 0.0797(9) Uani 1.0 8 d . . .
C37 C 0.06528(8) 0.3143(9) -0.21769(15) 0.1072(13) Uani 1.0 8 d . . .
C38 C 0.05607(9) 0.1143(9) -0.2021(2) 0.1210(15) Uani 1.0 8 d . . .
C39 C 0.06063(8) 0.0452(6) -0.13780(19) 0.1107(13) Uani 1.0 8 d . . .
C40 C 0.07425(7) 0.1740(5) -0.08625(14) 0.0842(9) Uani 1.0 8 d . . .
H7A H 0.1976 0.4540 0.2458 0.0829 Uiso 1.0 8 calc R . .
H7B H 0.2104 0.6387 0.2957 0.0829 Uiso 1.0 8 calc R . .
H9 H 0.2411 0.4515 0.1971 0.1088 Uiso 1.0 8 calc R . .
H10 H 0.2675 0.5895 0.1225 0.1696 Uiso 1.0 8 calc R . .
H11 H 0.2568 0.9193 0.0765 0.1851 Uiso 1.0 8 calc R . .
H12 H 0.2192 1.1223 0.1066 0.1542 Uiso 1.0 8 calc R . .
H13 H 0.1928 0.9859 0.1848 0.1007 Uiso 1.0 8 calc R . .
H15 H 0.1460 0.3676 0.3236 0.0814 Uiso 1.0 8 calc R . .
H16 H 0.1553 0.1347 0.4136 0.0975 Uiso 1.0 8 calc R . .
H17 H 0.1842 0.2395 0.5137 0.1048 Uiso 1.0 8 calc R . .
H18 H 0.2046 0.5770 0.5240 0.0982 Uiso 1.0 8 calc R . .
H19 H 0.1950 0.8174 0.4345 0.0813 Uiso 1.0 8 calc R . .
H21A H 0.1409 0.8078 0.3046 0.0804 Uiso 1.0 8 calc R . .
H21B H 0.1725 0.9091 0.3236 0.0804 Uiso 1.0 8 calc R . .
H27A H 0.1203 0.4791 -0.0331 0.0775 Uiso 1.0 8 calc R . .
H27B H 0.0983 0.6675 -0.0576 0.0775 Uiso 1.0 8 calc R . .
H28A H 0.0469 0.5669 -0.0313 0.0719 Uiso 1.0 8 calc R . .
H28B H 0.0600 0.7517 0.0182 0.0719 Uiso 1.0 8 calc R . .
H30 H 0.0169 0.7816 0.0668 0.1077 Uiso 1.0 8 calc R . .
H31 H -0.0107 0.6660 0.1423 0.1469 Uiso 1.0 8 calc R . .
H32 H -0.0051 0.3258 0.1848 0.1562 Uiso 1.0 8 calc R . .
H33 H 0.0295 0.0988 0.1524 0.1413 Uiso 1.0 8 calc R . .
H34 H 0.0589 0.2207 0.0788 0.1021 Uiso 1.0 8 calc R . .
H36 H 0.0854 0.5889 -0.1749 0.0957 Uiso 1.0 8 calc R . .
H37 H 0.0624 0.3598 -0.2624 0.1286 Uiso 1.0 8 calc R . .
H38 H 0.0466 0.0252 -0.2365 0.1452 Uiso 1.0 8 calc R . .
H39 H 0.0544 -0.0919 -0.1283 0.1328 Uiso 1.0 8 calc R . .
H40 H 0.0772 0.1237 -0.0420 0.1010 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N3 C2 1.326(3) yes . .
N3 C4 1.338(3) yes . .
N20 C1 1.325(3) yes . .
N20 C5 1.349(3) yes . .
N23 C2 1.393(3) yes . .
N23 C27 1.481(3) yes . .
N23 C28 1.468(3) yes . .
N25 C22 1.145(4) yes . .
N26 C5 1.368(3) yes . .
N26 C7 1.460(3) yes . .
N26 C21 1.468(3) yes . .
N41 C24 1.140(4) yes . .
C1 C2 1.409(4) yes . .
C1 C24 1.438(4) yes . .
C4 C5 1.406(4) yes . .
C4 C22 1.445(4) yes . .
C7 C8 1.497(4) yes . .
C8 C9 1.369(5) yes . .
C8 C13 1.382(5) yes . .
C9 C10 1.360(7) yes . .
C10 C11 1.340(11) yes . .
C11 C12 1.384(9) yes . .
C12 C13 1.391(6) yes . .
C14 C15 1.390(4) yes . .
C14 C19 1.384(3) yes . .
C14 C21 1.506(4) yes . .
C15 C16 1.376(4) yes . .
C16 C17 1.365(5) yes . .
C17 C18 1.365(6) yes . .
C18 C19 1.393(4) yes . .
C27 C35 1.502(4) yes . .
C28 C29 1.493(4) yes . .
C29 C30 1.375(5) yes . .
C29 C34 1.376(5) yes . .
C30 C31 1.366(6) yes . .
C31 C32 1.346(9) yes . .
C32 C33 1.381(8) yes . .
C33 C34 1.392(6) yes . .
C35 C36 1.382(4) yes . .
C35 C40 1.390(5) yes . .
C36 C37 1.420(5) yes . .
C37 C38 1.369(8) yes . .
C38 C39 1.345(6) yes . .
C39 C40 1.367(5) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 N3 C4 118.28(19) yes . . .
C1 N20 C5 118.03(19) yes . . .
C2 N23 C27 114.56(19) yes . . .
C2 N23 C28 115.55(18) yes . . .
C27 N23 C28 112.69(17) yes . . .
C5 N26 C7 118.6(2) yes . . .
C5 N26 C21 122.7(2) yes . . .
C7 N26 C21 116.98(18) yes . . .
N20 C1 C2 123.5(2) yes . . .
N20 C1 C24 115.6(2) yes . . .
C2 C1 C24 120.70(19) yes . . .
N3 C2 N23 120.0(2) yes . . .
N3 C2 C1 118.68(18) yes . . .
N23 C2 C1 121.4(2) yes . . .
N3 C4 C5 123.2(2) yes . . .
N3 C4 C22 113.91(19) yes . . .
C5 C4 C22 122.53(19) yes . . .
N20 C5 N26 116.5(2) yes . . .
N20 C5 C4 118.18(18) yes . . .
N26 C5 C4 125.3(3) yes . . .
N26 C7 C8 113.5(2) yes . . .
C7 C8 C9 119.3(3) yes . . .
C7 C8 C13 122.3(3) yes . . .
C9 C8 C13 118.3(3) yes . . .
C8 C9 C10 121.6(4) yes . . .
C9 C10 C11 120.6(5) yes . . .
C10 C11 C12 120.0(6) yes . . .
C11 C12 C13 119.4(5) yes . . .
C8 C13 C12 119.9(4) yes . . .
C15 C14 C19 118.2(2) yes . . .
C15 C14 C21 120.63(19) yes . . .
C19 C14 C21 121.1(3) yes . . .
C14 C15 C16 120.8(3) yes . . .
C15 C16 C17 120.4(3) yes . . .
C16 C17 C18 120.0(3) yes . . .
C17 C18 C19 120.3(3) yes . . .
C14 C19 C18 120.3(3) yes . . .
N26 C21 C14 112.7(3) yes . . .
N25 C22 C4 176.5(3) yes . . .
N41 C24 C1 177.2(4) yes . . .
N23 C27 C35 113.5(3) yes . . .
N23 C28 C29 113.64(19) yes . . .
C28 C29 C30 119.9(3) yes . . .
C28 C29 C34 122.4(3) yes . . .
C30 C29 C34 117.6(3) yes . . .
C29 C30 C31 122.2(4) yes . . .
C30 C31 C32 120.3(5) yes . . .
C31 C32 C33 119.6(5) yes . . .
C32 C33 C34 120.0(5) yes . . .
C29 C34 C33 120.3(4) yes . . .
C27 C35 C36 120.2(3) yes . . .
C27 C35 C40 120.9(3) yes . . .
C36 C35 C40 118.9(3) yes . . .
C35 C36 C37 119.2(4) yes . . .
C36 C37 C38 119.5(3) yes . . .
C37 C38 C39 120.8(4) yes . . .
C38 C39 C40 120.8(4) yes . . .
C35 C40 C39 120.8(3) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_YU1_3_____________________
_database_code_depnum_ccdc_archive 'CCDC 1402493'
_audit_update_record             
;
2015-05-22 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C50 H36 N6'
_chemical_formula_moiety         'C50 H36 N6'
_chemical_formula_weight         720.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.947(7)
_cell_length_b                   6.9011(13)
_cell_length_c                   23.640(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.564(11)
_cell_angle_gamma                90.0000
_cell_volume                     3781.3(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2510
_cell_measurement_theta_min      7.50
_cell_measurement_theta_max      61.19
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512.00
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15957
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3392
_reflns_number_gt                1862
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1712
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3392
_refine_ls_number_parameters     258
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0738P)²+1.3608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.014
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00041(9)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.20217(9) 0.3450(4) 0.01051(9) 0.0566(7) Uani 1.0 8 d . . .
N2 N 0.18952(9) 0.0992(4) 0.07515(8) 0.0583(7) Uani 1.0 8 d . . .
N3 N 0.19853(14) 0.7517(5) -0.06924(13) 0.1007(11) Uani 1.0 8 d . . .
C1 C 0.22005(12) 0.1782(5) 0.03742(10) 0.0542(8) Uani 1.0 8 d . . .
C2 C 0.23210(12) 0.4160(4) -0.02573(11) 0.0548(8) Uani 1.0 8 d . . .
C3 C 0.21286(14) 0.6017(6) -0.05042(13) 0.0700(9) Uani 1.0 8 d . . .
C4 C 0.13199(12) 0.1833(5) 0.07044(11) 0.0669(9) Uani 1.0 8 d . . .
C5 C 0.22354(13) 0.0856(5) 0.13645(11) 0.0751(10) Uani 1.0 8 d . . .
C6 C 0.08992(12) 0.1483(5) 0.01194(11) 0.0574(8) Uani 1.0 8 d . . .
C7 C 0.05290(15) 0.2972(5) -0.01468(15) 0.0845(11) Uani 1.0 8 d . . .
C8 C 0.01443(16) 0.2707(6) -0.06678(16) 0.0922(12) Uani 1.0 8 d . . .
C9 C 0.01005(12) 0.0958(5) -0.09691(13) 0.0631(8) Uani 1.0 8 d . . .
C10 C -0.02719(13) 0.0668(6) -0.15260(14) 0.0825(11) Uani 1.0 8 d . . .
C11 C -0.02914(14) -0.1026(7) -0.18064(15) 0.0933(12) Uani 1.0 8 d . . .
C12 C 0.00514(18) -0.2522(7) -0.15497(18) 0.1148(15) Uani 1.0 8 d . . .
C13 C 0.04240(17) -0.2296(6) -0.10066(17) 0.1061(14) Uani 1.0 8 d . . .
C14 C 0.04639(12) -0.0546(5) -0.07058(12) 0.0630(8) Uani 1.0 8 d . . .
C15 C 0.08595(12) -0.0232(5) -0.01552(13) 0.0677(9) Uani 1.0 8 d . . .
C16 C 0.19825(12) -0.0553(5) 0.17256(11) 0.0582(8) Uani 1.0 8 d . . .
C17 C 0.18282(13) -0.2451(5) 0.15334(13) 0.0714(9) Uani 1.0 8 d . . .
C18 C 0.16078(14) -0.3682(5) 0.18605(14) 0.0776(10) Uani 1.0 8 d . . .
C19 C 0.15252(12) -0.3127(5) 0.24030(12) 0.0628(8) Uani 1.0 8 d . . .
C20 C 0.12702(16) -0.4367(8) 0.2758(2) 0.0891(13) Uani 1.0 8 d . . .
C21 C 0.11882(16) -0.3661(9) 0.32793(19) 0.1029(15) Uani 1.0 8 d . . .
C22 C 0.13597(17) -0.1825(8) 0.34694(17) 0.1011(13) Uani 1.0 8 d . . .
C23 C 0.15911(14) -0.0646(6) 0.31497(13) 0.0825(11) Uani 1.0 8 d . . .
C24 C 0.16779(11) -0.1238(5) 0.26108(11) 0.0603(8) Uani 1.0 8 d . . .
C25 C 0.19159(12) 0.0041(5) 0.22526(12) 0.0641(8) Uani 1.0 8 d . . .
H4A H 0.1360 0.3219 0.0771 0.0803 Uiso 1.0 8 calc R . .
H4B H 0.1162 0.1288 0.1009 0.0803 Uiso 1.0 8 calc R . .
H5A H 0.2259 0.2130 0.1542 0.0901 Uiso 1.0 8 calc R . .
H5B H 0.2625 0.0451 0.1371 0.0901 Uiso 1.0 8 calc R . .
H7 H 0.0548 0.4169 0.0038 0.1014 Uiso 1.0 8 calc R . .
H8 H -0.0098 0.3724 -0.0830 0.1106 Uiso 1.0 8 calc R . .
H10 H -0.0510 0.1676 -0.1703 0.0990 Uiso 1.0 8 calc R . .
H11 H -0.0539 -0.1181 -0.2176 0.1120 Uiso 1.0 8 calc R . .
H12 H 0.0033 -0.3703 -0.1743 0.1378 Uiso 1.0 8 calc R . .
H13 H 0.0654 -0.3333 -0.0837 0.1273 Uiso 1.0 8 calc R . .
H15 H 0.1098 -0.1244 0.0020 0.0812 Uiso 1.0 8 calc R . .
H17 H 0.1879 -0.2860 0.1175 0.0857 Uiso 1.0 8 calc R . .
H18 H 0.1508 -0.4930 0.1724 0.0931 Uiso 1.0 8 calc R . .
H20C H 0.1199 -0.5448 0.2589 0.0952 Uiso 1.0 8 calc R . .
H21 H 0.1014 -0.4446 0.3505 0.1235 Uiso 1.0 8 calc R . .
H22 H 0.1313 -0.1403 0.3828 0.1213 Uiso 1.0 8 calc R . .
H23 H 0.1698 0.0599 0.3285 0.0990 Uiso 1.0 8 calc R . .
H25 H 0.2026 0.1289 0.2383 0.0769 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.333(4) yes . .
N1 C2 1.340(4) yes . .
N2 C1 1.398(4) yes . .
N2 C4 1.473(4) yes . .
N2 C5 1.476(3) yes . .
N3 C3 1.145(5) yes . .
C1 C2 1.404(5) yes . 7_555
C2 C3 1.435(5) yes . .
C4 C6 1.512(4) yes . .
C5 C16 1.517(5) yes . .
C6 C7 1.399(5) yes . .
C6 C15 1.342(5) yes . .
C7 C8 1.352(5) yes . .
C8 C9 1.392(5) yes . .
C9 C10 1.406(4) yes . .
C9 C14 1.396(5) yes . .
C10 C11 1.338(6) yes . .
C11 C12 1.363(6) yes . .
C12 C13 1.376(6) yes . .
C13 C14 1.393(5) yes . .
C14 C15 1.421(4) yes . .
C16 C17 1.405(5) yes . .
C16 C25 1.359(5) yes . .
C17 C18 1.343(5) yes . .
C18 C19 1.399(5) yes . .
C19 C20 1.438(6) yes . .
C19 C24 1.409(5) yes . .
C20 C21 1.384(7) yes . .
C21 C22 1.372(8) yes . .
C22 C23 1.323(7) yes . .
C23 C24 1.402(5) yes . .
C24 C25 1.437(5) yes . .
C4 H4A 0.970 no . .
C4 H4B 0.970 no . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20C 0.844 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C25 H25 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N1 C2 117.5(3) yes . . .
C1 N2 C4 115.3(3) yes . . .
C1 N2 C5 113.8(2) yes . . .
C4 N2 C5 112.0(3) yes . . .
N1 C1 N2 119.0(3) yes . . .
N1 C1 C2 119.1(3) yes . . 7_555
N2 C1 C2 121.9(3) yes . . 7_555
N1 C2 C1 123.4(3) yes . . 7_555
N1 C2 C3 114.7(3) yes . . .
C1 C2 C3 121.9(3) yes 7_555 . .
N3 C3 C2 178.5(4) yes . . .
N2 C4 C6 113.7(3) yes . . .
N2 C5 C16 113.2(3) yes . . .
C4 C6 C7 119.7(3) yes . . .
C4 C6 C15 122.2(3) yes . . .
C7 C6 C15 118.1(3) yes . . .
C6 C7 C8 121.3(4) yes . . .
C7 C8 C9 122.0(4) yes . . .
C8 C9 C10 123.4(3) yes . . .
C8 C9 C14 117.3(3) yes . . .
C10 C9 C14 119.3(3) yes . . .
C9 C10 C11 121.5(4) yes . . .
C10 C11 C12 119.9(4) yes . . .
C11 C12 C13 120.4(4) yes . . .
C12 C13 C14 121.3(4) yes . . .
C9 C14 C13 117.5(3) yes . . .
C9 C14 C15 119.5(3) yes . . .
C13 C14 C15 123.0(3) yes . . .
C6 C15 C14 121.8(3) yes . . .
C5 C16 C17 121.7(3) yes . . .
C5 C16 C25 118.6(3) yes . . .
C17 C16 C25 119.7(3) yes . . .
C16 C17 C18 120.9(3) yes . . .
C17 C18 C19 121.4(4) yes . . .
C18 C19 C20 123.4(4) yes . . .
C18 C19 C24 119.3(3) yes . . .
C20 C19 C24 117.3(4) yes . . .
C19 C20 C21 119.1(5) yes . . .
C20 C21 C22 121.2(5) yes . . .
C21 C22 C23 121.0(5) yes . . .
C22 C23 C24 121.2(4) yes . . .
C19 C24 C23 120.1(3) yes . . .
C19 C24 C25 118.0(3) yes . . .
C23 C24 C25 121.9(3) yes . . .
C16 C25 C24 120.7(3) yes . . .
N2 C4 H4A 108.827 no . . .
N2 C4 H4B 108.837 no . . .
C6 C4 H4A 108.816 no . . .
C6 C4 H4B 108.819 no . . .
H4A C4 H4B 107.698 no . . .
N2 C5 H5A 108.947 no . . .
N2 C5 H5B 108.952 no . . .
C16 C5 H5A 108.941 no . . .
C16 C5 H5B 108.940 no . . .
H5A C5 H5B 107.751 no . . .
C6 C7 H7 119.356 no . . .
C8 C7 H7 119.337 no . . .
C7 C8 H8 118.997 no . . .
C9 C8 H8 118.998 no . . .
C9 C10 H10 119.226 no . . .
C11 C10 H10 119.254 no . . .
C10 C11 H11 120.033 no . . .
C12 C11 H11 120.042 no . . .
C11 C12 H12 119.788 no . . .
C13 C12 H12 119.799 no . . .
C12 C13 H13 119.344 no . . .
C14 C13 H13 119.327 no . . .
C6 C15 H15 119.068 no . . .
C14 C15 H15 119.084 no . . .
C16 C17 H17 119.562 no . . .
C18 C17 H17 119.570 no . . .
C17 C18 H18 119.299 no . . .
C19 C18 H18 119.302 no . . .
C19 C20 H20C 108.293 no . . .
C21 C20 H20C 132.590 no . . .
C20 C21 H21 119.376 no . . .
C22 C21 H21 119.375 no . . .
C21 C22 H22 119.523 no . . .
C23 C22 H22 119.510 no . . .
C22 C23 H23 119.372 no . . .
C24 C23 H23 119.380 no . . .
C16 C25 H25 119.643 no . . .
C24 C25 H25 119.658 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N1 C2 C1 1.4(4) no . . . 7_555
C1 N1 C2 C3 -176.24(19) no . . . .
C2 N1 C1 N2 -179.5(2) no . . . .
C2 N1 C1 C2 -1.4(4) no . . . 7_555
C1 N2 C4 C6 64.4(3) no . . . .
C4 N2 C1 N1 14.6(3) no . . . .
C4 N2 C1 C2 -163.5(2) no . . . 7_555
C1 N2 C5 C16 -161.3(3) no . . . .
C5 N2 C1 N1 -116.7(3) no . . . .
C5 N2 C1 C2 65.2(3) no . . . 7_555
C4 N2 C5 C16 65.7(3) no . . . .
C5 N2 C4 C6 -163.4(3) no . . . .
N1 C1 C2 N1 1.5(4) no . . 7_555 7_555
N1 C1 C2 C3 -176.1(2) no . . 7_555 7_555
N2 C1 C2 N1 179.5(2) no . . 7_555 7_555
N2 C1 C2 C3 2.0(4) no . . 7_555 7_555
N2 C4 C6 C7 -138.9(3) no . . . .
N2 C4 C6 C15 42.2(4) no . . . .
N2 C5 C16 C17 50.3(4) no . . . .
N2 C5 C16 C25 -131.0(3) no . . . .
C4 C6 C7 C8 -179.5(3) no . . . .
C4 C6 C15 C14 -179.8(3) no . . . .
C7 C6 C15 C14 1.2(5) no . . . .
C15 C6 C7 C8 -0.5(5) no . . . .
C6 C7 C8 C9 -0.8(6) no . . . .
C7 C8 C9 C10 -176.3(4) no . . . .
C7 C8 C9 C14 1.3(6) no . . . .
C8 C9 C10 C11 178.5(4) no . . . .
C8 C9 C14 C13 -179.7(3) no . . . .
C8 C9 C14 C15 -0.6(5) no . . . .
C10 C9 C14 C13 -1.9(5) no . . . .
C10 C9 C14 C15 177.1(3) no . . . .
C14 C9 C10 C11 0.9(5) no . . . .
C9 C10 C11 C12 0.6(6) no . . . .
C10 C11 C12 C13 -0.9(7) no . . . .
C11 C12 C13 C14 -0.2(7) no . . . .
C12 C13 C14 C9 1.6(6) no . . . .
C12 C13 C14 C15 -177.4(4) no . . . .
C9 C14 C15 C6 -0.7(5) no . . . .
C13 C14 C15 C6 178.4(4) no . . . .
C5 C16 C17 C18 179.6(3) no . . . .
C5 C16 C25 C24 179.9(2) no . . . .
C17 C16 C25 C24 -1.3(4) no . . . .
C25 C16 C17 C18 0.9(4) no . . . .
C16 C17 C18 C19 -0.2(5) no . . . .
C17 C18 C19 C20 177.5(3) no . . . .
C17 C18 C19 C24 -0.2(5) no . . . .
C18 C19 C20 C21 -177.7(3) no . . . .
C18 C19 C24 C23 179.1(3) no . . . .
C18 C19 C24 C25 -0.2(4) no . . . .
C20 C19 C24 C23 1.3(4) no . . . .
C20 C19 C24 C25 -178.0(3) no . . . .
C24 C19 C20 C21 -0.0(5) no . . . .
C19 C20 C21 C22 -1.8(6) no . . . .
C20 C21 C22 C23 2.4(6) no . . . .
C21 C22 C23 C24 -1.0(6) no . . . .
C22 C23 C24 C19 -0.8(5) no . . . .
C22 C23 C24 C25 178.5(3) no . . . .
C19 C24 C25 C16 1.0(4) no . . . .
C23 C24 C25 C16 -178.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N1 2.790(4) no . 7_555
N1 N3 3.370(4) no . .
N1 C4 2.697(4) no . .
N1 C5 3.400(4) no . .
N1 C6 3.019(4) no . .
N1 C7 3.489(5) no . .
N2 C2 3.568(4) no . .
N2 C3 2.901(5) no . 7_555
N2 C15 2.964(4) no . .
N2 C17 3.040(4) no . .
N2 C25 3.597(4) no . .
N3 C1 3.526(5) no . 7_555
N3 C5 3.594(5) no . 7_555
C1 C1 2.729(5) no . 7_555
C1 C3 3.564(5) no . .
C1 C6 3.029(4) no . .
C1 C15 3.434(4) no . .
C2 C2 2.634(4) no . 7_555
C2 C5 3.062(5) no . 7_555
C3 C5 3.112(5) no . 7_555
C4 C16 3.022(4) no . .
C4 C17 3.587(5) no . .
C6 C9 2.817(4) no . .
C7 C14 2.750(5) no . .
C8 C15 2.733(5) no . .
C9 C12 2.754(6) no . .
C10 C13 2.728(6) no . .
C11 C14 2.790(4) no . .
C16 C19 2.793(5) no . .
C17 C24 2.789(5) no . .
C18 C25 2.768(5) no . .
C19 C22 2.797(6) no . .
C20 C23 2.772(7) no . .
C21 C24 2.757(6) no . .
N3 N3 3.569(4) no . 7_565
N3 C2 3.344(4) no . 7_565
N3 C3 3.242(4) no . 7_565
N3 C23 3.427(5) no . 4_564
C2 N3 3.344(4) no . 7_565
C3 N3 3.242(4) no . 7_565
C3 C3 3.302(5) no . 7_565
C3 C21 3.568(6) no . 4_554
C21 C3 3.568(6) no . 4_555
C23 N3 3.427(5) no . 4_565
N1 H4A 2.5030 no . .
N1 H5A 3.4240 no . .
N1 H7 3.5280 no . .
N2 H15 2.7128 no . .
N2 H17 2.8444 no . .
N3 H5B 2.8969 no . 7_555
N3 H17 3.2109 no . 7_555
C1 H4A 2.6192 no . .
C1 H4B 3.2300 no . .
C1 H5A 2.7401 no . .
C1 H5B 2.4948 no . .
C1 H15 3.3052 no . .
C2 H5A 3.5456 no . 7_555
C2 H5B 2.6818 no . 7_555
C3 H5B 2.4862 no . 7_555
C3 H17 3.4163 no . 7_555
C4 H5A 2.6034 no . .
C4 H5B 3.2682 no . .
C4 H7 2.6517 no . .
C4 H15 2.6415 no . .
C4 H17 3.5741 no . .
C5 H4A 2.7459 no . .
C5 H4B 2.5134 no . .
C5 H17 2.7043 no . .
C5 H25 2.5972 no . .
C6 H8 3.2306 no . .
C7 H4A 2.5550 no . .
C7 H4B 3.0055 no . .
C7 H15 3.1944 no . .
C8 H10 2.6506 no . .
C9 H7 3.2318 no . .
C9 H11 3.2347 no . .
C9 H13 3.2271 no . .
C9 H15 3.2662 no . .
C10 H8 2.6431 no . .
C10 H12 3.1756 no . .
C11 H13 3.2100 no . .
C12 H10 3.1759 no . .
C13 H11 3.2159 no . .
C13 H15 2.6552 no . .
C14 H8 3.2225 no . .
C14 H10 3.2536 no . .
C14 H12 3.2481 no . .
C15 H4A 3.2534 no . .
C15 H4B 2.8632 no . .
C15 H7 3.1875 no . .
C15 H13 2.6496 no . .
C16 H4A 3.5208 no . .
C16 H4B 2.5826 no . .
C16 H18 3.2273 no . .
C17 H4B 3.1217 no . .
C17 H5A 3.3237 no . .
C17 H5B 2.8573 no . .
C17 H25 3.2314 no . .
C18 H20C 2.5013 no . .
C19 H17 3.2280 no . .
C19 H21 3.2742 no . .
C19 H23 3.2705 no . .
C19 H25 3.2795 no . .
C20 H18 2.6757 no . .
C20 H22 3.2342 no . .
C21 H23 3.1821 no . .
C22 H20C 3.2139 no . .
C23 H21 3.1747 no . .
C23 H25 2.6648 no . .
C24 H18 3.2602 no . .
C24 H20C 3.1192 no . .
C24 H22 3.2133 no . .
C25 H4B 3.1579 no . .
C25 H5A 2.5028 no . .
C25 H5B 3.0141 no . .
C25 H17 3.2243 no . .
C25 H23 2.6488 no . .
H4A H5A 2.5578 no . .
H4A H5B 3.5593 no . .
H4A H7 2.3498 no . .
H4A H15 3.5315 no . .
H4B H5A 2.6755 no . .
H4B H5B 3.4394 no . .
H4B H7 3.1123 no . .
H4B H15 2.8918 no . .
H4B H17 3.3106 no . .
H4B H25 3.3831 no . .
H5A H25 2.2704 no . .
H5B H17 2.8645 no . .
H5B H25 3.1373 no . .
H7 H8 2.2588 no . .
H8 H10 2.4922 no . .
H10 H11 2.2583 no . .
H11 H12 2.2908 no . .
H12 H13 2.2938 no . .
H13 H15 2.4957 no . .
H15 H17 3.1038 no . .
H17 H18 2.2571 no . .
H18 H20C 2.3709 no . .
H20C H21 2.4183 no . .
H21 H22 2.2869 no . .
H22 H23 2.2374 no . .
H23 H25 2.4962 no . .
N1 H22 3.3780 no . 4_554
N3 H13 3.1747 no . 1_565
N3 H15 3.1443 no . 1_565
N3 H21 3.3598 no . 4_554
N3 H22 3.1865 no . 4_564
N3 H23 2.6781 no . 4_564
C2 H22 3.3907 no . 4_554
C3 H13 3.4489 no . 1_565
C3 H15 3.5699 no . 1_565
C3 H21 3.2631 no . 4_554
C4 H18 3.2327 no . 1_565
C5 H18 3.5992 no . 1_565
C6 H22 3.4383 no . 4_554
C7 H7 3.3080 no . 3_565
C7 H8 3.5761 no . 3_565
C7 H13 3.0817 no . 1_565
C7 H22 3.5853 no . 4_554
C8 H7 3.2947 no . 3_565
C8 H12 3.5113 no . 1_565
C8 H13 3.0599 no . 1_565
C8 H21 3.4125 no . 4_554
C8 H22 3.4257 no . 4_554
C9 H4B 3.3772 no . 3_555
C9 H22 3.0744 no . 4_554
C10 H4B 3.0275 no . 3_555
C11 H4B 3.1475 no . 3_555
C11 H11 3.4863 no . 2_554
C11 H20C 3.4705 no . 3_545
C12 H4B 3.5593 no . 3_555
C12 H8 3.1695 no . 1_545
C12 H21 3.0910 no . 4_544
C13 H7 3.4308 no . 1_545
C13 H8 3.0900 no . 1_545
C13 H21 3.0335 no . 4_544
C13 H22 3.4088 no . 4_554
C14 H22 2.8780 no . 4_554
C15 H22 3.0887 no . 4_554
C16 H10 3.5979 no . 3_555
C16 H25 3.5096 no . 6_545
C17 H4A 3.5237 no . 1_545
C17 H10 3.3243 no . 3_555
C17 H25 3.3643 no . 6_545
C18 H4A 3.2848 no . 1_545
C18 H5A 3.4548 no . 1_545
C18 H10 2.9114 no . 3_555
C18 H25 3.3118 no . 6_545
C19 H5A 3.3287 no . 6_545
C19 H5B 3.2468 no . 6_545
C19 H10 2.7617 no . 3_555
C19 H25 3.4030 no . 6_545
C20 H5B 2.9185 no . 6_545
C20 H10 3.2710 no . 3_555
C21 H5B 2.8212 no . 6_545
C21 H12 3.2995 no . 4_545
C21 H13 3.4132 no . 4_545
C22 H5A 3.3936 no . 6_545
C22 H5B 3.0218 no . 6_545
C23 H5A 3.0768 no . 6_545
C23 H5B 3.3164 no . 6_545
C23 H11 3.2131 no . 3_555
C24 H5A 3.0332 no . 6_545
C24 H5B 3.4330 no . 6_545
C24 H10 3.0818 no . 3_555
C24 H11 3.1429 no . 3_555
C24 H25 3.5397 no . 6_545
C25 H10 3.4966 no . 3_555
C25 H11 3.3512 no . 3_555
C25 H25 3.5742 no . 6_545
H4A C17 3.5237 no . 1_565
H4A C18 3.2848 no . 1_565
H4A H17 3.0299 no . 1_565
H4A H18 2.5352 no . 1_565
H4B C9 3.3772 no . 3_555
H4B C10 3.0275 no . 3_555
H4B C11 3.1475 no . 3_555
H4B C12 3.5593 no . 3_555
H4B H10 3.2560 no . 3_555
H4B H11 3.4516 no . 3_555
H4B H18 3.1061 no . 1_565
H5A C18 3.4548 no . 1_565
H5A C19 3.3287 no . 6_555
H5A C22 3.3936 no . 6_555
H5A C23 3.0768 no . 6_555
H5A C24 3.0332 no . 6_555
H5A H18 2.8137 no . 1_565
H5A H23 3.4102 no . 6_555
H5B C19 3.2468 no . 6_555
H5B C20 2.9185 no . 6_555
H5B C21 2.8212 no . 6_555
H5B C22 3.0218 no . 6_555
H5B C23 3.3164 no . 6_555
H5B C24 3.4330 no . 6_555
H5B H20C 3.2995 no . 6_555
H5B H21 3.2008 no . 6_555
H5B H22 3.4658 no . 6_555
H7 C7 3.3080 no . 3_565
H7 C8 3.2947 no . 3_565
H7 C13 3.4308 no . 1_565
H7 H7 2.8280 no . 3_565
H7 H8 2.7909 no . 3_565
H7 H13 2.7531 no . 1_565
H7 H15 3.4333 no . 1_565
H8 C7 3.5761 no . 3_565
H8 C12 3.1695 no . 1_565
H8 C13 3.0900 no . 1_565
H8 H7 2.7909 no . 3_565
H8 H12 2.8735 no . 1_565
H8 H13 2.7181 no . 1_565
H8 H21 3.4526 no . 4_554
H10 C16 3.5979 no . 3_555
H10 C17 3.3243 no . 3_555
H10 C18 2.9114 no . 3_555
H10 C19 2.7617 no . 3_555
H10 C20 3.2710 no . 3_555
H10 C24 3.0818 no . 3_555
H10 C25 3.4966 no . 3_555
H10 H4B 3.2560 no . 3_555
H10 H12 3.4544 no . 1_565
H10 H18 3.2714 no . 3_555
H10 H20C 3.4845 no . 3_555
H11 C11 3.4863 no . 2_554
H11 C23 3.2131 no . 3_555
H11 C24 3.1429 no . 3_555
H11 C25 3.3512 no . 3_555
H11 H4B 3.4516 no . 3_555
H11 H11 3.3148 no . 2_554
H11 H12 3.5470 no . 2_554
H11 H20C 2.8443 no . 3_545
H11 H23 3.3292 no . 3_555
H11 H25 3.4712 no . 3_555
H12 C8 3.5113 no . 1_545
H12 C21 3.2995 no . 4_544
H12 H8 2.8735 no . 1_545
H12 H10 3.4544 no . 1_545
H12 H11 3.5470 no . 2_554
H12 H12 3.5424 no . 2_554
H12 H20C 3.1747 no . 3_545
H12 H20C 3.5839 no . 4_544
H12 H21 2.6064 no . 4_544
H13 N3 3.1747 no . 1_545
H13 C3 3.4489 no . 1_545
H13 C7 3.0817 no . 1_545
H13 C8 3.0599 no . 1_545
H13 C21 3.4132 no . 4_544
H13 H7 2.7531 no . 1_545
H13 H8 2.7181 no . 1_545
H13 H21 2.4873 no . 4_544
H15 N3 3.1443 no . 1_545
H15 C3 3.5699 no . 1_545
H15 H7 3.4333 no . 1_545
H15 H22 3.5027 no . 4_554
H17 H4A 3.0299 no . 1_545
H17 H23 3.4901 no . 6_545
H18 C4 3.2327 no . 1_545
H18 C5 3.5992 no . 1_545
H18 H4A 2.5352 no . 1_545
H18 H4B 3.1061 no . 1_545
H18 H5A 2.8137 no . 1_545
H18 H10 3.2714 no . 3_555
H18 H25 3.1303 no . 1_545
H20C C11 3.4705 no . 3_545
H20C H5B 3.2995 no . 6_545
H20C H10 3.4845 no . 3_555
H20C H11 2.8443 no . 3_545
H20C H12 3.1747 no . 3_545
H20C H12 3.5839 no . 4_545
H20C H23 3.2544 no . 1_545
H20C H25 3.1166 no . 1_545
H21 N3 3.3598 no . 4_555
H21 C3 3.2631 no . 4_555
H21 C8 3.4125 no . 4_555
H21 C12 3.0910 no . 4_545
H21 C13 3.0335 no . 4_545
H21 H5B 3.2008 no . 6_545
H21 H8 3.4526 no . 4_555
H21 H12 2.6064 no . 4_545
H21 H13 2.4873 no . 4_545
H22 N1 3.3780 no . 4_555
H22 N3 3.1865 no . 4_565
H22 C2 3.3907 no . 4_555
H22 C6 3.4383 no . 4_555
H22 C7 3.5853 no . 4_555
H22 C8 3.4257 no . 4_555
H22 C9 3.0744 no . 4_555
H22 C13 3.4088 no . 4_555
H22 C14 2.8780 no . 4_555
H22 C15 3.0887 no . 4_555
H22 H5B 3.4658 no . 6_545
H22 H15 3.5027 no . 4_555
H23 N3 2.6781 no . 4_565
H23 H5A 3.4102 no . 6_545
H23 H11 3.3292 no . 3_555
H23 H17 3.4901 no . 6_555
H23 H20C 3.2544 no . 1_565
H25 C16 3.5096 no . 6_555
H25 C17 3.3643 no . 6_555
H25 C18 3.3118 no . 6_555
H25 C19 3.4030 no . 6_555
H25 C24 3.5397 no . 6_555
H25 C25 3.5742 no . 6_555
H25 H11 3.4712 no . 3_555
H25 H18 3.1303 no . 1_565
H25 H20C 3.1166 no . 1_565

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
