# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_General
_audit_creation_date             2014-03-13
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
# data_binap5

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

_chemical_formula_sum            'C26 H23 N O'
_chemical_formula_moiety         'C26 H23 N O'
_chemical_formula_weight         365.47
_chemical_melting_point          '184.2-184.8 degC'

#==============================================================================
# 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                   9.7889(17)
_cell_length_b                   6.4372(11)
_cell_length_c                   29.940(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.750(13)
_cell_angle_gamma                90.0000
_cell_volume                     1873.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16322
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776.00
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_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 5.000
_diffrn_reflns_number            23175
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_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             3416
_reflns_number_gt                2164
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0659
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3416
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0231P)²+0.0100P] 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         0.260
_refine_diff_density_min         -0.180
_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)
;
O O 0.0492 0.0322
;
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
O1 O 0.58289(10) 0.08940(15) -0.19365(3) 0.0376(3) Uani 1.0 4 d . . .
N1 N 0.92083(11) 0.08782(17) 0.16879(3) 0.0198(3) Uani 1.0 4 d . . .
C1 C 0.87761(13) 0.0932(2) 0.12173(4) 0.0189(4) Uani 1.0 4 d . . .
C2 C 0.91840(13) -0.0504(2) 0.09202(4) 0.0210(4) Uani 1.0 4 d . . .
C3 C 0.87094(14) -0.0399(2) 0.04583(4) 0.0219(4) Uani 1.0 4 d . . .
C4 C 0.78273(13) 0.1118(2) 0.02797(4) 0.0183(4) Uani 1.0 4 d . . .
C5 C 0.64938(13) 0.4313(2) 0.04187(4) 0.0194(4) Uani 1.0 4 d . . .
C6 C 0.61075(13) 0.5814(2) 0.07004(4) 0.0215(4) Uani 1.0 4 d . . .
C7 C 0.66432(14) 0.5792(2) 0.11570(4) 0.0232(4) Uani 1.0 4 d . . .
C8 C 0.75231(13) 0.4257(2) 0.13221(4) 0.0224(4) Uani 1.0 4 d . . .
C9 C 0.78960(13) 0.2618(3) 0.10428(4) 0.0180(4) Uani 1.0 4 d . . .
C10 C 0.74031(13) 0.2683(2) 0.05761(4) 0.0179(4) Uani 1.0 4 d . . .
C11 C 0.62958(13) 0.0455(2) -0.11294(4) 0.0190(4) Uani 1.0 4 d . . .
C12 C 0.59914(13) -0.0936(2) -0.08082(4) 0.0224(4) Uani 1.0 4 d . . .
C13 C 0.64709(14) -0.0661(2) -0.03510(4) 0.0223(4) Uani 1.0 4 d . . .
C14 C 0.72784(13) 0.1002(2) -0.02076(4) 0.0179(4) Uani 1.0 4 d . . .
C15 C 0.84859(13) 0.4225(2) -0.04037(4) 0.0210(4) Uani 1.0 4 d . . .
C16 C 0.88446(14) 0.5625(2) -0.07124(4) 0.0237(4) Uani 1.0 4 d . . .
C17 C 0.83518(14) 0.5367(2) -0.11699(5) 0.0250(4) Uani 1.0 4 d . . .
C18 C 0.75098(14) 0.3742(2) -0.13091(4) 0.0225(4) Uani 1.0 4 d . . .
C19 C 0.71249(13) 0.2244(3) -0.09970(4) 0.0184(4) Uani 1.0 4 d . . .
C20 C 0.76249(13) 0.2502(2) -0.05325(4) 0.0182(4) Uani 1.0 4 d . . .
C21 C 0.80903(14) 0.0344(2) 0.19600(4) 0.0238(4) Uani 1.0 4 d . . .
C22 C 0.85386(14) 0.0750(2) 0.24552(4) 0.0263(4) Uani 1.0 4 d . . .
C23 C 0.98210(14) -0.0505(2) 0.26179(4) 0.0292(4) Uani 1.0 4 d . . .
C24 C 1.09419(14) -0.0037(3) 0.23191(4) 0.0295(4) Uani 1.0 4 d . . .
C25 C 1.04182(14) -0.0413(2) 0.18262(4) 0.0251(4) Uani 1.0 4 d . . .
C26 C 0.57403(14) -0.0078(3) -0.15926(5) 0.0262(4) Uani 1.0 4 d . . .
H2 H 0.9796 -0.1585 0.1028 0.0252 Uiso 1.0 4 calc R . .
H3 H 0.9012 -0.1420 0.0263 0.0262 Uiso 1.0 4 calc R . .
H5 H 0.6145 0.4359 0.0109 0.0233 Uiso 1.0 4 calc R . .
H6 H 0.5480 0.6869 0.0588 0.0258 Uiso 1.0 4 calc R . .
H7 H 0.6391 0.6854 0.1352 0.0279 Uiso 1.0 4 calc R . .
H8 H 0.7893 0.4285 0.1630 0.0269 Uiso 1.0 4 calc R . .
H12 H 0.5442 -0.2115 -0.0897 0.0268 Uiso 1.0 4 calc R . .
H13 H 0.6230 -0.1647 -0.0137 0.0267 Uiso 1.0 4 calc R . .
H15 H 0.8821 0.4410 -0.0095 0.0252 Uiso 1.0 4 calc R . .
H16 H 0.9424 0.6766 -0.0619 0.0284 Uiso 1.0 4 calc R . .
H17 H 0.8608 0.6335 -0.1385 0.0300 Uiso 1.0 4 calc R . .
H18 H 0.7176 0.3609 -0.1619 0.0270 Uiso 1.0 4 calc R . .
H21A H 0.7844 -0.1139 0.1916 0.0286 Uiso 1.0 4 calc R . .
H21B H 0.7266 0.1187 0.1859 0.0286 Uiso 1.0 4 calc R . .
H22A H 0.7785 0.0367 0.2633 0.0316 Uiso 1.0 4 calc R . .
H22B H 0.8733 0.2248 0.2502 0.0316 Uiso 1.0 4 calc R . .
H23A H 0.9602 -0.2007 0.2606 0.0351 Uiso 1.0 4 calc R . .
H23B H 1.0147 -0.0136 0.2934 0.0351 Uiso 1.0 4 calc R . .
H24A H 1.1238 0.1427 0.2361 0.0354 Uiso 1.0 4 calc R . .
H24B H 1.1749 -0.0936 0.2408 0.0354 Uiso 1.0 4 calc R . .
H25A H 1.1154 -0.0081 0.1637 0.0301 Uiso 1.0 4 calc R . .
H25B H 1.0174 -0.1897 0.1781 0.0301 Uiso 1.0 4 calc R . .
H26 H 0.5247 -0.1350 -0.1628 0.0314 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    'Il Milione (Burla, et al., 2007)'
_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
O1 C26 1.2168(18) yes . .
N1 C1 1.4231(15) yes . .
N1 C21 1.4796(18) yes . .
N1 C25 1.4662(17) yes . .
C1 C2 1.3742(19) yes . .
C1 C9 1.4449(19) yes . .
C2 C3 1.4078(17) yes . .
C3 C4 1.3703(19) yes . .
C4 C10 1.4355(19) yes . .
C4 C14 1.4962(17) yes . .
C5 C6 1.3652(19) yes . .
C5 C10 1.4201(19) yes . .
C6 C7 1.4055(17) yes . .
C7 C8 1.3649(19) yes . .
C8 C9 1.4203(19) yes . .
C9 C10 1.4243(17) yes . .
C11 C12 1.3722(19) yes . .
C11 C19 1.4372(19) yes . .
C11 C26 1.4696(19) yes . .
C12 C13 1.4051(17) yes . .
C13 C14 1.3691(19) yes . .
C14 C20 1.4395(19) yes . .
C15 C16 1.3659(19) yes . .
C15 C20 1.4186(19) yes . .
C16 C17 1.4076(19) yes . .
C17 C18 1.3661(19) yes . .
C18 C19 1.4240(19) yes . .
C19 C20 1.4288(17) yes . .
C21 C22 1.5186(17) yes . .
C22 C23 1.5238(19) yes . .
C23 C24 1.525(2) yes . .
C24 C25 1.5236(17) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26 0.950 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 C21 113.44(10) yes . . .
C1 N1 C25 115.44(10) yes . . .
C21 N1 C25 109.76(10) yes . . .
N1 C1 C2 123.32(12) yes . . .
N1 C1 C9 118.13(12) yes . . .
C2 C1 C9 118.52(11) yes . . .
C1 C2 C3 121.08(12) yes . . .
C2 C3 C4 122.51(13) yes . . .
C3 C4 C10 118.28(11) yes . . .
C3 C4 C14 118.84(12) yes . . .
C10 C4 C14 122.77(12) yes . . .
C6 C5 C10 121.77(11) yes . . .
C5 C6 C7 119.67(12) yes . . .
C6 C7 C8 120.46(13) yes . . .
C7 C8 C9 121.30(11) yes . . .
C1 C9 C8 121.92(11) yes . . .
C1 C9 C10 119.70(12) yes . . .
C8 C9 C10 118.37(12) yes . . .
C4 C10 C5 121.92(11) yes . . .
C4 C10 C9 119.79(12) yes . . .
C5 C10 C9 118.29(12) yes . . .
C12 C11 C19 119.44(11) yes . . .
C12 C11 C26 114.96(12) yes . . .
C19 C11 C26 125.58(12) yes . . .
C11 C12 C13 121.69(12) yes . . .
C12 C13 C14 121.22(12) yes . . .
C4 C14 C13 118.23(12) yes . . .
C4 C14 C20 122.62(12) yes . . .
C13 C14 C20 119.07(11) yes . . .
C16 C15 C20 121.57(11) yes . . .
C15 C16 C17 119.65(13) yes . . .
C16 C17 C18 120.85(13) yes . . .
C17 C18 C19 121.00(12) yes . . .
C11 C19 C18 123.08(11) yes . . .
C11 C19 C20 118.65(12) yes . . .
C18 C19 C20 118.23(12) yes . . .
C14 C20 C15 121.37(11) yes . . .
C14 C20 C19 119.91(12) yes . . .
C15 C20 C19 118.70(12) yes . . .
N1 C21 C22 110.49(11) yes . . .
C21 C22 C23 110.71(11) yes . . .
C22 C23 C24 109.29(11) yes . . .
C23 C24 C25 110.70(11) yes . . .
N1 C25 C24 110.62(11) yes . . .
O1 C26 C11 128.53(13) yes . . .
C1 C2 H2 119.455 no . . .
C3 C2 H2 119.461 no . . .
C2 C3 H3 118.737 no . . .
C4 C3 H3 118.750 no . . .
C6 C5 H5 119.114 no . . .
C10 C5 H5 119.118 no . . .
C5 C6 H6 120.170 no . . .
C7 C6 H6 120.162 no . . .
C6 C7 H7 119.774 no . . .
C8 C7 H7 119.765 no . . .
C7 C8 H8 119.346 no . . .
C9 C8 H8 119.353 no . . .
C11 C12 H12 119.157 no . . .
C13 C12 H12 119.149 no . . .
C12 C13 H13 119.393 no . . .
C14 C13 H13 119.385 no . . .
C16 C15 H15 119.213 no . . .
C20 C15 H15 119.219 no . . .
C15 C16 H16 120.172 no . . .
C17 C16 H16 120.181 no . . .
C16 C17 H17 119.572 no . . .
C18 C17 H17 119.582 no . . .
C17 C18 H18 119.502 no . . .
C19 C18 H18 119.503 no . . .
N1 C21 H21A 109.544 no . . .
N1 C21 H21B 109.541 no . . .
C22 C21 H21A 109.565 no . . .
C22 C21 H21B 109.561 no . . .
H21A C21 H21B 108.099 no . . .
C21 C22 H22A 109.500 no . . .
C21 C22 H22B 109.506 no . . .
C23 C22 H22A 109.502 no . . .
C23 C22 H22B 109.502 no . . .
H22A C22 H22B 108.076 no . . .
C22 C23 H23A 109.811 no . . .
C22 C23 H23B 109.820 no . . .
C24 C23 H23A 109.814 no . . .
C24 C23 H23B 109.825 no . . .
H23A C23 H23B 108.269 no . . .
C23 C24 H24A 109.495 no . . .
C23 C24 H24B 109.497 no . . .
C25 C24 H24A 109.517 no . . .
C25 C24 H24B 109.515 no . . .
H24A C24 H24B 108.070 no . . .
N1 C25 H25A 109.524 no . . .
N1 C25 H25B 109.518 no . . .
C24 C25 H25A 109.522 no . . .
C24 C25 H25B 109.525 no . . .
H25A C25 H25B 108.086 no . . .
O1 C26 H26 115.735 no . . .
C11 C26 H26 115.731 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 C21 C22 -168.24(10) no . . . .
C21 N1 C1 C2 -110.75(13) no . . . .
C21 N1 C1 C9 71.10(14) no . . . .
C1 N1 C25 C24 169.44(10) no . . . .
C25 N1 C1 C2 17.14(17) no . . . .
C25 N1 C1 C9 -161.00(10) no . . . .
C21 N1 C25 C24 -60.85(12) no . . . .
C25 N1 C21 C22 60.98(12) no . . . .
N1 C1 C2 C3 179.01(11) no . . . .
N1 C1 C9 C8 3.55(18) no . . . .
N1 C1 C9 C10 -177.77(10) no . . . .
C2 C1 C9 C8 -174.68(11) no . . . .
C2 C1 C9 C10 3.99(19) no . . . .
C9 C1 C2 C3 -2.86(19) no . . . .
C1 C2 C3 C4 0.1(2) no . . . .
C2 C3 C4 C10 1.5(2) no . . . .
C2 C3 C4 C14 -174.65(11) no . . . .
C3 C4 C10 C5 179.88(11) no . . . .
C3 C4 C10 C9 -0.29(19) no . . . .
C3 C4 C14 C13 63.12(17) no . . . .
C3 C4 C14 C20 -113.53(14) no . . . .
C10 C4 C14 C13 -112.86(14) no . . . .
C10 C4 C14 C20 70.49(17) no . . . .
C14 C4 C10 C5 -4.1(2) no . . . .
C14 C4 C10 C9 175.72(11) no . . . .
C6 C5 C10 C4 -179.07(11) no . . . .
C6 C5 C10 C9 1.10(19) no . . . .
C10 C5 C6 C7 1.6(2) no . . . .
C5 C6 C7 C8 -1.4(2) no . . . .
C6 C7 C8 C9 -1.6(2) no . . . .
C7 C8 C9 C1 -177.12(12) no . . . .
C7 C8 C9 C10 4.18(19) no . . . .
C1 C9 C10 C4 -2.44(19) no . . . .
C1 C9 C10 C5 177.40(11) no . . . .
C8 C9 C10 C4 176.28(11) no . . . .
C8 C9 C10 C5 -3.88(18) no . . . .
C12 C11 C19 C18 178.81(11) no . . . .
C12 C11 C19 C20 0.86(19) no . . . .
C19 C11 C12 C13 -0.06(19) no . . . .
C12 C11 C26 O1 178.24(13) no . . . .
C26 C11 C12 C13 178.80(11) no . . . .
C19 C11 C26 O1 -3.0(3) no . . . .
C26 C11 C19 C18 0.1(2) no . . . .
C26 C11 C19 C20 -177.87(12) no . . . .
C11 C12 C13 C14 -0.8(2) no . . . .
C12 C13 C14 C4 -176.03(11) no . . . .
C12 C13 C14 C20 0.7(2) no . . . .
C4 C14 C20 C15 -1.79(19) no . . . .
C4 C14 C20 C19 176.70(11) no . . . .
C13 C14 C20 C15 -178.41(11) no . . . .
C13 C14 C20 C19 0.08(19) no . . . .
C16 C15 C20 C14 178.38(12) no . . . .
C16 C15 C20 C19 -0.13(19) no . . . .
C20 C15 C16 C17 0.1(2) no . . . .
C15 C16 C17 C18 0.5(2) no . . . .
C16 C17 C18 C19 -1.1(2) no . . . .
C17 C18 C19 C11 -176.97(12) no . . . .
C17 C18 C19 C20 0.99(19) no . . . .
C11 C19 C20 C14 -0.87(18) no . . . .
C11 C19 C20 C15 177.66(11) no . . . .
C18 C19 C20 C14 -178.92(11) no . . . .
C18 C19 C20 C15 -0.39(18) no . . . .
N1 C21 C22 C23 -58.37(13) no . . . .
C21 C22 C23 C24 54.69(13) no . . . .
C22 C23 C24 C25 -54.48(14) no . . . .
C23 C24 C25 N1 58.31(14) 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
O1 C12 3.5635(17) no . .
O1 C18 2.9783(16) no . .
O1 C19 3.0721(16) no . .
N1 C8 2.8682(17) no . .
N1 C23 2.9177(16) no . .
C1 C4 2.8539(18) no . .
C2 C10 2.8082(19) no . .
C2 C21 3.4525(19) no . .
C2 C25 2.8374(18) no . .
C3 C9 2.792(2) no . .
C3 C13 3.0746(18) no . .
C3 C20 3.5603(18) no . .
C4 C15 2.9853(19) no . .
C5 C8 2.7734(18) no . .
C5 C14 2.9979(19) no . .
C5 C15 3.3162(19) no . .
C5 C20 3.3817(19) no . .
C6 C9 2.8155(19) no . .
C7 C10 2.8088(19) no . .
C8 C21 3.1702(19) no . .
C9 C21 3.0979(18) no . .
C10 C13 3.5460(18) no . .
C10 C15 3.3832(19) no . .
C10 C20 3.3537(19) no . .
C11 C14 2.8358(18) no . .
C12 C20 2.7975(19) no . .
C13 C19 2.8175(19) no . .
C15 C18 2.7837(18) no . .
C16 C19 2.821(2) no . .
C17 C20 2.805(2) no . .
C18 C26 3.070(2) no . .
C21 C24 2.881(2) no . .
C22 C25 2.882(2) no . .
O1 C22 3.4714(17) no . 4_454
O1 C23 3.3547(17) no . 4_454
O1 C24 3.5298(18) no . 3_755
O1 C24 3.4858(17) no . 4_454
C2 C7 3.576(2) no . 1_545
C5 C12 3.5595(19) no . 3_655
C7 C2 3.576(2) no . 1_565
C12 C5 3.5595(19) no . 3_655
C12 C16 3.549(2) no . 1_545
C12 C17 3.573(2) no . 1_545
C13 C16 3.589(2) no . 1_545
C16 C12 3.549(2) no . 1_565
C16 C13 3.589(2) no . 1_565
C17 C12 3.573(2) no . 1_565
C18 C25 3.441(2) no . 3_755
C22 O1 3.4714(17) no . 4_555
C23 O1 3.3547(17) no . 4_555
C24 O1 3.5298(18) no . 3_755
C24 O1 3.4858(17) no . 4_555
C25 C18 3.441(2) no . 3_755
O1 H18 2.3247 no . .
N1 H2 2.6481 no . .
N1 H8 2.5385 no . .
N1 H22A 3.3137 no . .
N1 H22B 2.6831 no . .
N1 H23A 3.3014 no . .
N1 H24A 2.6819 no . .
N1 H24B 3.3068 no . .
C1 H3 3.2657 no . .
C1 H8 2.6801 no . .
C1 H21A 2.7257 no . .
C1 H21B 2.5645 no . .
C1 H25A 2.5957 no . .
C1 H25B 2.7372 no . .
C2 H21A 3.4190 no . .
C2 H25A 2.7260 no . .
C2 H25B 2.7922 no . .
C3 H13 2.9491 no . .
C3 H15 3.5194 no . .
C4 H2 3.2789 no . .
C4 H5 2.6697 no . .
C4 H13 2.5909 no . .
C4 H15 2.6369 no . .
C5 H7 3.2499 no . .
C5 H15 2.8961 no . .
C6 H8 3.2598 no . .
C7 H5 3.2516 no . .
C8 H6 3.2589 no . .
C8 H21B 2.5788 no . .
C9 H2 3.2865 no . .
C9 H5 3.2989 no . .
C9 H7 3.2836 no . .
C9 H21A 3.5654 no . .
C9 H21B 2.7496 no . .
C10 H3 3.2684 no . .
C10 H6 3.2900 no . .
C10 H8 3.3005 no . .
C10 H15 2.8037 no . .
C11 H13 3.2713 no . .
C11 H18 2.7034 no . .
C12 H26 2.4918 no . .
C13 H3 2.9550 no . .
C13 H5 3.5419 no . .
C14 H3 2.5950 no . .
C14 H5 2.6550 no . .
C14 H12 3.2629 no . .
C14 H15 2.6621 no . .
C15 H5 2.9057 no . .
C15 H17 3.2506 no . .
C16 H18 3.2671 no . .
C17 H15 3.2547 no . .
C18 H16 3.2652 no . .
C19 H12 3.2850 no . .
C19 H15 3.3066 no . .
C19 H17 3.2842 no . .
C19 H26 3.3892 no . .
C20 H5 2.8057 no . .
C20 H13 3.2827 no . .
C20 H16 3.2876 no . .
C20 H18 3.3081 no . .
C21 H8 2.7211 no . .
C21 H23A 2.7467 no . .
C21 H23B 3.3563 no . .
C21 H24A 3.2483 no . .
C21 H25A 3.2686 no . .
C21 H25B 2.6049 no . .
C22 H8 3.3640 no . .
C22 H24A 2.7252 no . .
C22 H24B 3.3435 no . .
C22 H25B 3.2094 no . .
C23 H21A 2.7161 no . .
C23 H21B 3.3567 no . .
C23 H25A 3.3610 no . .
C23 H25B 2.7213 no . .
C24 H21A 3.2091 no . .
C24 H22A 3.3438 no . .
C24 H22B 2.7234 no . .
C25 H2 2.5109 no . .
C25 H21A 2.6076 no . .
C25 H21B 3.2661 no . .
C25 H22B 3.2453 no . .
C25 H23A 2.7526 no . .
C25 H23B 3.3616 no . .
C26 H12 2.5063 no . .
C26 H18 2.7646 no . .
H2 H3 2.3318 no . .
H2 H21A 3.4622 no . .
H2 H25A 2.3366 no . .
H2 H25B 2.2491 no . .
H3 H13 2.8472 no . .
H5 H6 2.3050 no . .
H5 H15 2.7597 no . .
H6 H7 2.3547 no . .
H7 H8 2.3022 no . .
H8 H21A 3.5965 no . .
H8 H21B 2.2192 no . .
H8 H22B 2.9504 no . .
H12 H13 2.3342 no . .
H12 H26 2.2295 no . .
H15 H16 2.3071 no . .
H16 H17 2.3540 no . .
H17 H18 2.3030 no . .
H21A H22A 2.3630 no . .
H21A H22B 2.8696 no . .
H21A H23A 2.5897 no . .
H21A H25A 3.5062 no . .
H21A H25B 2.4123 no . .
H21B H22A 2.3718 no . .
H21B H22B 2.3625 no . .
H21B H25B 3.5013 no . .
H22A H23A 2.3530 no . .
H22A H23B 2.4022 no . .
H22B H23A 2.8741 no . .
H22B H23B 2.3499 no . .
H22B H24A 2.5906 no . .
H23A H24A 2.8749 no . .
H23A H24B 2.3531 no . .
H23A H25B 2.5966 no . .
H23B H24A 2.3499 no . .
H23B H24B 2.4046 no . .
H24A H25A 2.3667 no . .
H24A H25B 2.8732 no . .
H24B H25A 2.3763 no . .
H24B H25B 2.3669 no . .
O1 H7 3.2833 no . 3_665
O1 H21B 3.3449 no . 3_655
O1 H22B 2.7669 no . 4_454
O1 H23A 3.0326 no . 4_444
O1 H23B 2.8272 no . 4_454
O1 H24A 3.5987 no . 3_755
O1 H24A 2.7848 no . 4_454
O1 H24B 2.8983 no . 3_755
O1 H25A 3.0292 no . 3_755
N1 H17 3.0114 no . 3_765
C1 H7 3.5675 no . 1_545
C1 H16 3.0421 no . 3_765
C1 H17 3.0987 no . 3_765
C2 H7 3.5876 no . 1_545
C2 H16 2.9580 no . 3_765
C3 H3 3.4846 no . 3_755
C3 H16 2.9722 no . 3_765
C4 H16 3.0797 no . 3_765
C5 H5 2.9901 no . 3_665
C5 H6 3.4689 no . 3_665
C5 H12 2.8780 no . 3_655
C5 H13 3.0827 no . 1_565
C5 H13 3.1995 no . 3_655
C6 H5 3.0809 no . 3_665
C6 H12 2.9204 no . 3_655
C6 H13 3.0080 no . 1_565
C7 H2 3.5786 no . 1_565
C7 H12 3.1626 no . 3_655
C7 H21A 3.1328 no . 1_565
C7 H23B 3.4591 no . 2_655
C8 H12 3.3282 no . 3_655
C8 H21A 3.4509 no . 1_565
C8 H22A 3.2577 no . 2_655
C8 H26 3.5040 no . 3_655
C9 H12 3.2616 no . 3_655
C9 H16 3.0718 no . 3_765
C9 H17 3.5199 no . 3_765
C10 H12 3.0732 no . 3_655
C10 H16 3.1142 no . 3_765
C11 H6 3.0453 no . 3_665
C11 H7 3.1546 no . 3_665
C11 H25A 3.0814 no . 3_755
C12 H6 3.0958 no . 3_665
C13 H5 3.5185 no . 1_545
C13 H6 3.4673 no . 1_545
C13 H6 3.1291 no . 3_665
C13 H13 3.4995 no . 3_655
C13 H16 3.5049 no . 1_545
C14 H6 3.1218 no . 3_665
C15 H2 3.1547 no . 3_755
C15 H3 3.4447 no . 1_565
C15 H3 3.0318 no . 3_755
C15 H15 3.0048 no . 3_765
C15 H16 3.5347 no . 3_765
C16 H2 3.1182 no . 3_755
C16 H3 3.4729 no . 1_565
C16 H3 3.5879 no . 3_755
C16 H15 3.1261 no . 3_765
C17 H2 3.0351 no . 3_755
C17 H12 3.4573 no . 1_565
C17 H25A 3.4001 no . 3_765
C17 H25B 3.3226 no . 3_755
C18 H2 3.0112 no . 3_755
C18 H23B 3.1725 no . 4_454
C18 H25A 2.9211 no . 3_755
C18 H25B 3.0496 no . 3_755
C19 H2 3.0557 no . 3_755
C19 H6 3.0095 no . 3_665
C19 H7 3.5290 no . 3_665
C19 H25A 3.0351 no . 3_755
C20 H2 3.1313 no . 3_755
C20 H3 3.3687 no . 3_755
C20 H6 3.0510 no . 3_665
C21 H7 3.2275 no . 1_545
C21 H22A 3.5683 no . 2_645
C21 H22A 3.5942 no . 2_655
C21 H22B 3.2296 no . 2_645
C21 H23A 3.5140 no . 2_655
C21 H26 3.3639 no . 3_655
C22 H8 3.3556 no . 2_645
C22 H21A 3.1607 no . 2_655
C22 H22A 3.2404 no . 2_655
C22 H22B 3.1795 no . 2_645
C22 H23A 3.3818 no . 2_655
C23 H18 3.2843 no . 4_555
C23 H21B 3.4507 no . 2_645
C23 H26 3.0242 no . 4_545
C24 H18 3.3931 no . 4_555
C24 H24B 3.5089 no . 2_755
C25 H17 3.1376 no . 3_765
C25 H18 3.2419 no . 3_755
C26 H7 3.0878 no . 3_665
C26 H21B 3.0417 no . 3_655
C26 H23A 3.1457 no . 4_444
C26 H23B 3.4126 no . 4_444
C26 H25A 3.0603 no . 3_755
H2 C7 3.5786 no . 1_545
H2 C15 3.1547 no . 3_755
H2 C16 3.1182 no . 3_755
H2 C17 3.0351 no . 3_755
H2 C18 3.0112 no . 3_755
H2 C19 3.0557 no . 3_755
H2 C20 3.1313 no . 3_755
H2 H16 3.4535 no . 3_765
H2 H17 3.5406 no . 3_755
H2 H18 3.5181 no . 3_755
H3 C3 3.4846 no . 3_755
H3 C15 3.4447 no . 1_545
H3 C15 3.0318 no . 3_755
H3 C16 3.4729 no . 1_545
H3 C16 3.5879 no . 3_755
H3 C20 3.3687 no . 3_755
H3 H3 3.2061 no . 3_755
H3 H15 2.8889 no . 1_545
H3 H15 2.9500 no . 3_755
H3 H16 2.9572 no . 1_545
H3 H16 3.4743 no . 3_765
H5 C5 2.9901 no . 3_665
H5 C6 3.0809 no . 3_665
H5 C13 3.5185 no . 1_565
H5 H5 2.4057 no . 3_665
H5 H6 2.5951 no . 3_665
H5 H12 3.3060 no . 3_655
H5 H13 2.6789 no . 1_565
H5 H13 2.9168 no . 3_655
H6 C5 3.4689 no . 3_665
H6 C11 3.0453 no . 3_665
H6 C12 3.0958 no . 3_665
H6 C13 3.4673 no . 1_565
H6 C13 3.1291 no . 3_665
H6 C14 3.1218 no . 3_665
H6 C19 3.0095 no . 3_665
H6 C20 3.0510 no . 3_665
H6 H5 2.5951 no . 3_665
H6 H12 3.3510 no . 3_655
H6 H13 2.5594 no . 1_565
H7 O1 3.2833 no . 3_665
H7 C1 3.5675 no . 1_565
H7 C2 3.5876 no . 1_565
H7 C11 3.1546 no . 3_665
H7 C19 3.5290 no . 3_665
H7 C21 3.2275 no . 1_565
H7 C26 3.0878 no . 3_665
H7 H21A 2.4443 no . 1_565
H7 H21B 3.2428 no . 1_565
H7 H22A 3.1977 no . 2_655
H7 H22B 3.4572 no . 2_655
H7 H23B 3.0397 no . 2_655
H7 H26 3.4562 no . 3_665
H8 C22 3.3556 no . 2_655
H8 H21A 3.0693 no . 1_565
H8 H22A 2.4784 no . 2_655
H8 H23B 3.4087 no . 2_655
H8 H25B 3.3155 no . 1_565
H12 C5 2.8780 no . 3_655
H12 C6 2.9204 no . 3_655
H12 C7 3.1626 no . 3_655
H12 C8 3.3282 no . 3_655
H12 C9 3.2616 no . 3_655
H12 C10 3.0732 no . 3_655
H12 C17 3.4573 no . 1_545
H12 H5 3.3060 no . 3_655
H12 H6 3.3510 no . 3_655
H13 C5 3.0827 no . 1_545
H13 C5 3.1995 no . 3_655
H13 C6 3.0080 no . 1_545
H13 C13 3.4995 no . 3_655
H13 H5 2.6789 no . 1_545
H13 H5 2.9168 no . 3_655
H13 H6 2.5594 no . 1_545
H13 H13 3.3825 no . 3_655
H13 H15 3.5800 no . 1_545
H15 C15 3.0048 no . 3_765
H15 C16 3.1261 no . 3_765
H15 H3 2.8889 no . 1_565
H15 H3 2.9500 no . 3_755
H15 H13 3.5800 no . 1_565
H15 H15 2.4334 no . 3_765
H15 H16 2.6896 no . 3_765
H16 C1 3.0421 no . 3_765
H16 C2 2.9580 no . 3_765
H16 C3 2.9722 no . 3_765
H16 C4 3.0797 no . 3_765
H16 C9 3.0718 no . 3_765
H16 C10 3.1142 no . 3_765
H16 C13 3.5049 no . 1_565
H16 C15 3.5347 no . 3_765
H16 H2 3.4535 no . 3_765
H16 H3 2.9572 no . 1_565
H16 H3 3.4743 no . 3_765
H16 H15 2.6896 no . 3_765
H17 N1 3.0114 no . 3_765
H17 C1 3.0987 no . 3_765
H17 C9 3.5199 no . 3_765
H17 C25 3.1376 no . 3_765
H17 H2 3.5406 no . 3_755
H17 H24A 3.2783 no . 3_765
H17 H25A 2.5462 no . 3_765
H17 H25B 3.3652 no . 3_755
H18 C23 3.2843 no . 4_454
H18 C24 3.3931 no . 4_454
H18 C25 3.2419 no . 3_755
H18 H2 3.5181 no . 3_755
H18 H23B 2.4660 no . 4_454
H18 H24A 3.0845 no . 4_454
H18 H24B 3.1991 no . 3_755
H18 H24B 3.2596 no . 4_454
H18 H25A 2.8029 no . 3_755
H18 H25B 2.9116 no . 3_755
H21A C7 3.1328 no . 1_545
H21A C8 3.4509 no . 1_545
H21A C22 3.1607 no . 2_645
H21A H7 2.4443 no . 1_545
H21A H8 3.0693 no . 1_545
H21A H22A 2.7316 no . 2_645
H21A H22B 2.6713 no . 2_645
H21A H26 3.4424 no . 3_655
H21B O1 3.3449 no . 3_655
H21B C23 3.4507 no . 2_655
H21B C26 3.0417 no . 3_655
H21B H7 3.2428 no . 1_545
H21B H22A 3.0934 no . 2_655
H21B H22B 3.3887 no . 2_645
H21B H23A 2.8189 no . 2_655
H21B H23B 3.4507 no . 2_655
H21B H26 2.4776 no . 3_655
H22A C8 3.2577 no . 2_645
H22A C21 3.5942 no . 2_645
H22A C21 3.5683 no . 2_655
H22A C22 3.2404 no . 2_645
H22A H7 3.1977 no . 2_645
H22A H8 2.4784 no . 2_645
H22A H21A 2.7316 no . 2_655
H22A H21B 3.0934 no . 2_645
H22A H22A 3.3466 no . 2_645
H22A H22A 3.3466 no . 2_655
H22A H22B 2.5019 no . 2_645
H22A H23A 2.9045 no . 2_655
H22B O1 2.7669 no . 4_555
H22B C21 3.2296 no . 2_655
H22B C22 3.1795 no . 2_655
H22B H7 3.4572 no . 2_645
H22B H21A 2.6713 no . 2_655
H22B H21B 3.3887 no . 2_655
H22B H22A 2.5019 no . 2_655
H22B H23A 3.2777 no . 2_655
H23A O1 3.0326 no . 4_545
H23A C21 3.5140 no . 2_645
H23A C22 3.3818 no . 2_645
H23A C26 3.1457 no . 4_545
H23A H21B 2.8189 no . 2_645
H23A H22A 2.9045 no . 2_645
H23A H22B 3.2777 no . 2_645
H23A H26 2.5374 no . 4_545
H23B O1 2.8272 no . 4_555
H23B C7 3.4591 no . 2_645
H23B C18 3.1725 no . 4_555
H23B C26 3.4126 no . 4_545
H23B H7 3.0397 no . 2_645
H23B H8 3.4087 no . 2_645
H23B H18 2.4660 no . 4_555
H23B H21B 3.4507 no . 2_645
H23B H26 2.6110 no . 4_545
H24A O1 3.5987 no . 3_755
H24A O1 2.7848 no . 4_555
H24A H17 3.2783 no . 3_765
H24A H18 3.0845 no . 4_555
H24A H24B 2.6310 no . 2_755
H24B O1 2.8983 no . 3_755
H24B C24 3.5089 no . 2_745
H24B H18 3.1991 no . 3_755
H24B H18 3.2596 no . 4_555
H24B H24A 2.6310 no . 2_745
H24B H24B 3.5546 no . 2_745
H24B H24B 3.5546 no . 2_755
H25A O1 3.0292 no . 3_755
H25A C11 3.0814 no . 3_755
H25A C17 3.4001 no . 3_765
H25A C18 2.9211 no . 3_755
H25A C19 3.0351 no . 3_755
H25A C26 3.0603 no . 3_755
H25A H17 2.5462 no . 3_765
H25A H18 2.8029 no . 3_755
H25B C17 3.3226 no . 3_755
H25B C18 3.0496 no . 3_755
H25B H8 3.3155 no . 1_545
H25B H17 3.3652 no . 3_755
H25B H18 2.9116 no . 3_755
H26 C8 3.5040 no . 3_655
H26 C21 3.3639 no . 3_655
H26 C23 3.0242 no . 4_444
H26 H7 3.4562 no . 3_665
H26 H21A 3.4424 no . 3_655
H26 H21B 2.4776 no . 3_655
H26 H23A 2.5374 no . 4_444
H26 H23B 2.6110 no . 4_444

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1006100'
