# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound_3a_hbintc
_database_code_depnum_ccdc_archive 'CCDC 1494861'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2016-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C24 H32 B2 N2 O4)'
_chemical_formula_sum            'C48 H64 B4 N4 O8'
_chemical_formula_weight         868.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H60 B6 N6 O12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.4277(3)
_cell_length_b                   10.2330(4)
_cell_length_c                   18.9139(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.954(4)
_cell_angle_gamma                90
_cell_volume                     1239.41(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2780
_cell_measurement_theta_min      4.6920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.1048
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4423
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        74.000
_diffrn_reflns_theta_max         74.863
_diffrn_reflns_theta_min         4.693
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   62.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -       40.9313  -57.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   29.00   76.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -       40.9313  -99.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   99.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   91.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -30.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  112.00  155.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -15.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega  112.00  178.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  125.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  111.00  177.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051   30.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   31.00   56.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -15.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00  103.00   1.0000   60.0800
omega____ theta____ kappa____ phi______ frames
    -      110.0051  -94.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega -114.00   -8.00   1.0000   15.0200
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -77.0000 -120.0000 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1955935000
_diffrn_orient_matrix_UB_12      -0.0086378000
_diffrn_orient_matrix_UB_13      0.0530408000
_diffrn_orient_matrix_UB_21      -0.1261328000
_diffrn_orient_matrix_UB_22      0.0541275000
_diffrn_orient_matrix_UB_23      0.0591525000
_diffrn_orient_matrix_UB_31      -0.0607560000
_diffrn_orient_matrix_UB_32      -0.1401557000
_diffrn_orient_matrix_UB_33      0.0195093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1704
_reflns_number_total             2453
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+0.6171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C3(H3), C6(H6)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1836(3) 0.60670(16) 0.36567(10) 0.0608(5) Uani 1 1 d . . . . .
O2 O -0.0977(3) 0.48409(16) 0.32617(10) 0.0634(5) Uani 1 1 d . . . . .
C7 C 0.0256(4) 0.6992(2) 0.33634(14) 0.0559(6) Uani 1 1 d . . . . .
C2 C 0.2018(6) 0.1379(3) 0.43399(15) 0.0779(9) Uani 1 1 d . . . . .
H2 H 0.1334 0.0579 0.4349 0.093 Uiso 1 1 calc R . . . .
C1 C 0.4045(6) 0.1502(3) 0.46470(14) 0.0783(10) Uani 1 1 d . . . . .
C4 C 0.2008(4) 0.3652(2) 0.39977(12) 0.0536(6) Uani 1 1 d . . . . .
C5 C 0.4050(5) 0.3735(3) 0.43132(15) 0.0697(8) Uani 1 1 d . . . . .
H5 H 0.4755 0.4528 0.4306 0.084 Uiso 1 1 calc R . . . .
C3 C 0.1006(5) 0.2457(2) 0.40175(14) 0.0650(7) Uani 1 1 d . . . . .
H3 H -0.0357 0.2372 0.3814 0.078 Uiso 1 1 calc R . . . .
C8 C -0.1240(4) 0.6098(2) 0.29018(14) 0.0568(6) Uani 1 1 d . . . . .
C6 C 0.5040(5) 0.2679(3) 0.46329(17) 0.0827(10) Uani 1 1 d . . . . .
H6 H 0.6397 0.2763 0.4842 0.099 Uiso 1 1 calc R . . . .
B1 B 0.0935(4) 0.4868(3) 0.36346(14) 0.0494(6) Uani 1 1 d . . . . .
C11 C -0.3515(4) 0.6488(3) 0.2862(2) 0.0829(10) Uani 1 1 d . . . . .
H11A H -0.4325 0.5884 0.2563 0.124 Uiso 1 1 calc GR . . . .
H11B H -0.3675 0.7353 0.2668 0.124 Uiso 1 1 calc GR . . . .
H11C H -0.3990 0.6473 0.3329 0.124 Uiso 1 1 calc GR . . . .
C9 C -0.0730(6) 0.7573(3) 0.39971(17) 0.0864(10) Uani 1 1 d . . . . .
H9A H -0.1460 0.6901 0.4230 0.130 Uiso 1 1 calc GR . . . .
H9B H -0.1694 0.8249 0.3837 0.130 Uiso 1 1 calc GR . . . .
H9C H 0.0342 0.7936 0.4324 0.130 Uiso 1 1 calc GR . . . .
C10 C 0.1315(5) 0.8058(3) 0.2980(2) 0.0866(10) Uani 1 1 d . . . . .
H10A H 0.2242 0.8534 0.3312 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.0281 0.8642 0.2762 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.2098 0.7679 0.2622 0.130 Uiso 1 1 calc GR . . . .
C12 C -0.0556(6) 0.5905(3) 0.21572(15) 0.0938(12) Uani 1 1 d . . . . .
H12A H 0.0900 0.5683 0.2187 0.141 Uiso 1 1 calc GR . . . .
H12B H -0.0782 0.6698 0.1890 0.141 Uiso 1 1 calc GR . . . .
H12C H -0.1356 0.5211 0.1925 0.141 Uiso 1 1 calc GR . . . .
N1 N 0.5514(5) 0.0437(3) 0.50233(16) 0.0941(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.462(3) . ?
O1 B1 1.356(3) . ?
O2 C8 1.459(3) . ?
O2 B1 1.363(3) . ?
C7 C8 1.542(4) . ?
C7 C9 1.524(4) . ?
C7 C10 1.505(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.386(5) . ?
C2 C3 1.394(4) . ?
C1 C6 1.365(5) . ?
C1 N1 1.572(4) . ?
C4 C5 1.397(4) . ?
C4 C3 1.385(4) . ?
C4 B1 1.553(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(4) . ?
C3 H3 0.9300 . ?
C8 C11 1.511(4) . ?
C8 C12 1.524(4) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 N1 1.111(5) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C7 107.04(18) . . ?
B1 O2 C8 106.65(19) . . ?
O1 C7 C8 102.12(18) . . ?
O1 C7 C9 106.1(2) . . ?
O1 C7 C10 108.9(2) . . ?
C9 C7 C8 113.3(2) . . ?
C10 C7 C8 116.3(2) . . ?
C10 C7 C9 109.4(3) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C1 N1 129.3(3) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 N1 110.9(3) . . ?
C5 C4 B1 120.4(2) . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 B1 122.0(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
O2 C8 C7 102.55(18) . . ?
O2 C8 C11 109.2(2) . . ?
O2 C8 C12 106.6(2) . . ?
C11 C8 C7 115.2(2) . . ?
C11 C8 C12 110.1(3) . . ?
C12 C8 C7 112.6(2) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 B1 O2 113.4(2) . . ?
O1 B1 C4 122.6(2) . . ?
O2 B1 C4 124.0(2) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 N1 C1 101.1(4) 3_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 O2 28.0(2) . . . . ?
O1 C7 C8 C11 146.5(2) . . . . ?
O1 C7 C8 C12 -86.2(2) . . . . ?
C7 O1 B1 O2 9.4(3) . . . . ?
C7 O1 B1 C4 -171.0(2) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 N1 N1 -0.1(5) . . . 3_656 ?
C1 C2 C3 C4 0.3(4) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C5 C4 B1 O1 -5.6(4) . . . . ?
C5 C4 B1 O2 174.0(3) . . . . ?
C3 C2 C1 C6 0.1(4) . . . . ?
C3 C2 C1 N1 -178.6(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 B1 O1 175.0(2) . . . . ?
C3 C4 B1 O2 -5.5(4) . . . . ?
C8 O2 B1 O1 9.9(3) . . . . ?
C8 O2 B1 C4 -169.7(2) . . . . ?
C6 C1 N1 N1 -178.9(4) . . . 3_656 ?
B1 O1 C7 C8 -23.2(3) . . . . ?
B1 O1 C7 C9 95.7(3) . . . . ?
B1 O1 C7 C10 -146.7(3) . . . . ?
B1 O2 C8 C7 -23.5(3) . . . . ?
B1 O2 C8 C11 -146.1(2) . . . . ?
B1 O2 C8 C12 95.0(3) . . . . ?
B1 C4 C5 C6 -179.6(3) . . . . ?
B1 C4 C3 C2 179.2(2) . . . . ?
C9 C7 C8 O2 -85.6(2) . . . . ?
C9 C7 C8 C11 32.9(3) . . . . ?
C9 C7 C8 C12 160.2(2) . . . . ?
C10 C7 C8 O2 146.4(2) . . . . ?
C10 C7 C8 C11 -95.1(3) . . . . ?
C10 C7 C8 C12 32.2(3) . . . . ?
N1 C1 C6 C5 178.5(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 0 -2 0.1125 4.0000 -0.0000 -2.0000 0.6763 -0.6228 -0.2820
-4 0 2 0.1715 -4.0000 0.0000 2.0000 -0.6763 0.6228 0.2820
0 -6 3 0.1296 -0.0000 -6.0000 3.0000 0.2109 -0.1473 0.8995
0 6 -3 0.1566 0.0000 6.0000 -3.0000 -0.2109 0.1473 -0.8995
-3 4 0 0.1479 -3.0000 4.0000 0.0000 -0.6213 0.5949 -0.3784
0 0 12 0.0609 -0.0000 0.0000 12.0000 0.6365 0.7098 0.2341
0 0 -12 0.0439 0.0000 -0.0000 -12.0000 -0.6365 -0.7098 -0.2341

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_4a_hbpazophend
_database_code_depnum_ccdc_archive 'CCDC 1494862'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2015-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H26 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.9995(3)
_cell_length_b                   9.9251(9)
_cell_length_c                   17.4542(14)
_cell_angle_alpha                106.270(7)
_cell_angle_beta                 91.672(6)
_cell_angle_gamma                92.388(7)
_cell_volume                     663.92(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.3910
_cell_measurement_theta_min      2.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.3868
_exptl_crystal_size_mid          0.0963
_exptl_crystal_size_min          0.0362
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.707
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   86.00   1.0000  104.7950
omega____ theta____ kappa____ phi______ frames
    -       11.8245   37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   71.00   1.0000  104.7950
omega____ theta____ kappa____ phi______ frames
    -       11.8245   77.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   36.00   1.0000  104.7950
omega____ theta____ kappa____ phi______ frames
    -       11.8245  -37.0000   90.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0400047000
_diffrn_orient_matrix_UB_12      0.0626545000
_diffrn_orient_matrix_UB_13      -0.0093963000
_diffrn_orient_matrix_UB_21      -0.0420000000
_diffrn_orient_matrix_UB_22      -0.0393364000
_diffrn_orient_matrix_UB_23      -0.0400033000
_diffrn_orient_matrix_UB_31      -0.1679275000
_diffrn_orient_matrix_UB_32      -0.0091842000
_diffrn_orient_matrix_UB_33      0.0103345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1427
_reflns_number_total             3102
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5155(5) 0.93533(17) -0.01042(12) 0.0481(5) Uani 1 1 d . . . . .
C1 C 0.4417(5) 0.8670(2) 0.04915(14) 0.0421(6) Uani 1 1 d . . . . .
C2 C 0.2860(5) 0.9297(2) 0.11979(15) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.2157 1.0210 0.1299 0.052 Uiso 1 1 calc R . . . .
C3 C 0.2376(5) 0.8550(2) 0.17433(15) 0.0448(6) Uani 1 1 d . . . . .
H3 H 0.1364 0.8975 0.2217 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3359(5) 0.7167(2) 0.16079(14) 0.0398(6) Uani 1 1 d . . . . .
C5 C 0.4809(5) 0.6558(2) 0.08848(14) 0.0454(6) Uani 1 1 d . . . . .
H5 H 0.5445 0.5635 0.0771 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5319(6) 0.7299(2) 0.03340(15) 0.0479(6) Uani 1 1 d . . . . .
H6 H 0.6278 0.6870 -0.0147 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2780(5) 0.6351(2) 0.21891(14) 0.0377(6) Uani 1 1 d . . . . .
C12 C 0.3881(5) 0.6884(2) 0.30257(14) 0.0378(6) Uani 1 1 d . . . . .
C13 C 0.5713(5) 0.8180(2) 0.33226(16) 0.0466(6) Uani 1 1 d . . . . .
H13 H 0.6232 0.8710 0.2975 0.056 Uiso 1 1 calc R . . . .
C14 C 0.6749(6) 0.8681(3) 0.41122(16) 0.0529(7) Uani 1 1 d . . . . .
H14 H 0.7957 0.9539 0.4295 0.064 Uiso 1 1 calc R . . . .
C15 C 0.5983(6) 0.7899(3) 0.46358(16) 0.0536(7) Uani 1 1 d . . . . .
H15 H 0.6648 0.8240 0.5173 0.064 Uiso 1 1 calc R . . . .
C16 C 0.4257(6) 0.6629(3) 0.43636(15) 0.0496(7) Uani 1 1 d . . . . .
H16 H 0.3791 0.6114 0.4722 0.059 Uiso 1 1 calc R . . . .
C17 C 0.3157(5) 0.6073(2) 0.35559(14) 0.0388(6) Uani 1 1 d . . . . .
C18 C 0.1388(5) 0.4711(2) 0.32668(15) 0.0398(6) Uani 1 1 d . . . . .
C19 C 0.0591(5) 0.3853(3) 0.37579(16) 0.0500(7) Uani 1 1 d . . . . .
H19 H 0.1200 0.4166 0.4299 0.060 Uiso 1 1 calc R . . . .
C20 C -0.1066(6) 0.2564(3) 0.34603(18) 0.0594(7) Uani 1 1 d . . . . .
H20 H -0.1560 0.2013 0.3799 0.071 Uiso 1 1 calc R . . . .
C21 C -0.2005(6) 0.2080(3) 0.26515(18) 0.0556(7) Uani 1 1 d . . . . .
H21 H -0.3126 0.1206 0.2449 0.067 Uiso 1 1 calc R . . . .
C22 C -0.1281(5) 0.2889(2) 0.21560(16) 0.0486(6) Uani 1 1 d . . . . .
H22 H -0.1933 0.2564 0.1617 0.058 Uiso 1 1 calc R . . . .
C23 C 0.0435(5) 0.4206(2) 0.24475(15) 0.0406(6) Uani 1 1 d . . . . .
C24 C 0.1180(5) 0.5056(2) 0.19352(14) 0.0408(6) Uani 1 1 d . . . . .
H24 H 0.0541 0.4708 0.1397 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N1 1.245(3) 2_675 ?
N1 C1 1.423(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.376(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(3) . ?
C4 C5 1.392(3) . ?
C4 C11 1.482(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C11 C12 1.455(3) . ?
C11 C24 1.362(3) . ?
C12 C13 1.409(3) . ?
C12 C17 1.415(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(3) . ?
C17 C18 1.449(3) . ?
C18 C19 1.401(3) . ?
C18 C23 1.411(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(3) . ?
C23 C24 1.420(3) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 N1 C1 114.7(3) 2_675 . ?
C2 C1 N1 124.3(2) . . ?
C6 C1 N1 115.9(2) . . ?
C6 C1 C2 119.9(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C11 122.1(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C11 120.7(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.4(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C11 C4 122.23(19) . . ?
C24 C11 C4 119.3(2) . . ?
C24 C11 C12 118.5(2) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 C17 118.8(2) . . ?
C17 C12 C11 119.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C18 120.4(2) . . ?
C16 C17 C12 117.7(2) . . ?
C16 C17 C18 121.9(2) . . ?
C19 C18 C17 123.4(2) . . ?
C19 C18 C23 117.8(2) . . ?
C23 C18 C17 118.8(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C24 119.2(2) . . ?
C22 C23 C18 119.6(2) . . ?
C22 C23 C24 121.2(2) . . ?
C11 C24 C23 123.6(2) . . ?
C11 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C1 C2 12.0(4) 2_675 . . . ?
N1 N1 C1 C6 -168.5(3) 2_675 . . . ?
N1 C1 C2 C3 -177.8(2) . . . . ?
N1 C1 C6 C5 177.9(2) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C3 C4 C11 -178.8(2) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C11 C12 -53.2(3) . . . . ?
C3 C4 C11 C24 127.2(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C11 C12 C13 -3.2(3) . . . . ?
C4 C11 C12 C17 177.99(18) . . . . ?
C4 C11 C24 C23 -178.45(18) . . . . ?
C5 C4 C11 C12 129.2(2) . . . . ?
C5 C4 C11 C24 -50.4(3) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
C11 C4 C5 C6 179.1(2) . . . . ?
C11 C12 C13 C14 179.99(19) . . . . ?
C11 C12 C17 C16 -179.75(18) . . . . ?
C11 C12 C17 C18 1.1(3) . . . . ?
C12 C11 C24 C23 1.9(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C17 C18 C19 179.98(19) . . . . ?
C12 C17 C18 C23 0.6(3) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
C13 C12 C17 C18 -177.71(18) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C15 C16 C17 C18 178.7(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C23 -178.46(18) . . . . ?
C17 C12 C13 C14 -1.2(3) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C17 C18 C23 C22 -179.99(18) . . . . ?
C17 C18 C23 C24 -1.1(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C23 C24 C11 -0.1(3) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C19 C18 C23 C24 179.45(18) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C24 -179.7(2) . . . . ?
C22 C23 C24 C11 178.7(2) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C24 C11 C12 C13 176.45(19) . . . . ?
C24 C11 C12 C17 -2.4(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 5 -4 0.0522 0.0025 5.0043 -4.0122 0.3511 -0.0365 -0.0878
0 0 1 0.0271 0.0005 0.0011 0.9999 -0.0093 -0.0401 0.0102
0 0 -1 0.0091 -0.0005 -0.0011 -0.9999 0.0093 0.0401 -0.0102
4 -5 -1 0.1556 3.9985 -5.0344 -0.9875 -0.4661 0.0696 -0.6354
-5 4 3 0.1603 -4.9993 4.0411 2.9898 0.4251 -0.0686 0.8333
0 -5 4 0.0362 -0.0025 -5.0043 4.0122 -0.3511 0.0365 0.0878

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_4b_hbmazophena
_database_code_depnum_ccdc_archive 'CCDC 1494863'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2015-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H26 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0512(7)
_cell_length_b                   14.4682(12)
_cell_length_c                   8.5519(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.007(7)
_cell_angle_gamma                90
_cell_volume                     1367.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7290
_cell_measurement_theta_min      3.2860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3206
_exptl_crystal_size_mid          0.0864
_exptl_crystal_size_min          0.0451
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.773
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   27.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       -9.7933  -99.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   72.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       11.8245   37.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   40.00   1.0000  170.6850
omega____ theta____ kappa____ phi______ frames
    -       11.8245  -57.0000  -30.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0112023000
_diffrn_orient_matrix_UB_12      -0.0477833000
_diffrn_orient_matrix_UB_13      0.0119749000
_diffrn_orient_matrix_UB_21      -0.0337178000
_diffrn_orient_matrix_UB_22      -0.0104583000
_diffrn_orient_matrix_UB_23      -0.0690455000
_diffrn_orient_matrix_UB_31      0.0534051000
_diffrn_orient_matrix_UB_32      0.0033852000
_diffrn_orient_matrix_UB_33      -0.0444837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1045
_reflns_number_total             3229
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2398
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4524(2) 0.48226(19) 0.5260(4) 0.0646(9) Uani 1 1 d . . . . .
C1 C 0.4717(3) 0.3974(2) 0.6068(4) 0.0550(9) Uani 1 1 d . . . . .
C2 C 0.3695(3) 0.3432(2) 0.6270(4) 0.0585(10) Uani 1 1 d . . . . .
H2 H 0.2942 0.3657 0.5952 0.070 Uiso 1 1 calc R . . . .
C3 C 0.3775(3) 0.2567(2) 0.6931(5) 0.0609(10) Uani 1 1 d . . . . .
C4 C 0.4904(3) 0.2267(2) 0.7449(5) 0.0666(11) Uani 1 1 d . . . . .
H4 H 0.4981 0.1680 0.7884 0.080 Uiso 1 1 calc R . . . .
C5 C 0.5912(3) 0.2818(3) 0.7333(5) 0.0770(12) Uani 1 1 d . . . . .
H5 H 0.6655 0.2609 0.7718 0.092 Uiso 1 1 calc R . . . .
C6 C 0.5826(3) 0.3679(3) 0.6649(5) 0.0678(11) Uani 1 1 d . . . . .
H6 H 0.6505 0.4055 0.6579 0.081 Uiso 1 1 calc R . . . .
C11 C 0.2666(3) 0.1996(2) 0.7186(5) 0.0630(10) Uani 1 1 d . . . . .
C12 C 0.2521(3) 0.1091(2) 0.6503(4) 0.0610(10) Uani 1 1 d . . . . .
C13 C 0.3367(3) 0.0754(3) 0.5445(5) 0.0712(12) Uani 1 1 d . . . . .
H13 H 0.4036 0.1113 0.5201 0.085 Uiso 1 1 calc R . . . .
C14 C 0.3221(3) -0.0106(3) 0.4758(5) 0.0818(13) Uani 1 1 d . . . . .
H14 H 0.3787 -0.0324 0.4057 0.098 Uiso 1 1 calc R . . . .
C15 C 0.2228(4) -0.0637(3) 0.5123(6) 0.0883(14) Uani 1 1 d . . . . .
H15 H 0.2132 -0.1219 0.4675 0.106 Uiso 1 1 calc R . . . .
C16 C 0.1377(3) -0.0312(3) 0.6146(5) 0.0812(13) Uani 1 1 d . . . . .
H16 H 0.0719 -0.0682 0.6390 0.097 Uiso 1 1 calc R . . . .
C17 C 0.1483(3) 0.0553(2) 0.6814(5) 0.0617(10) Uani 1 1 d . . . . .
C18 C 0.0563(3) 0.0941(2) 0.7850(5) 0.0621(10) Uani 1 1 d . . . . .
C19 C -0.0500(3) 0.0447(3) 0.8227(5) 0.0843(13) Uani 1 1 d . . . . .
H19 H -0.0623 -0.0144 0.7826 0.101 Uiso 1 1 calc R . . . .
C20 C -0.1350(3) 0.0832(3) 0.9179(6) 0.0952(16) Uani 1 1 d . . . . .
H20 H -0.2055 0.0509 0.9398 0.114 Uiso 1 1 calc R . . . .
C21 C -0.1157(3) 0.1712(3) 0.9823(6) 0.0926(15) Uani 1 1 d . . . . .
H21 H -0.1726 0.1969 1.0484 0.111 Uiso 1 1 calc R . . . .
C22 C -0.0138(3) 0.2189(3) 0.9477(5) 0.0805(13) Uani 1 1 d . . . . .
H22 H -0.0009 0.2771 0.9912 0.097 Uiso 1 1 calc R . . . .
C23 C 0.0720(3) 0.1817(3) 0.8478(5) 0.0675(11) Uani 1 1 d . . . . .
C24 C 0.1790(3) 0.2344(2) 0.8113(5) 0.0658(11) Uani 1 1 d . . . . .
H24 H 0.1881 0.2936 0.8523 0.079 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N1 1.258(4) 3_666 ?
N1 C1 1.423(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.382(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(4) . ?
C3 C4 1.386(4) . ?
C3 C11 1.498(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C11 C12 1.441(4) . ?
C11 C24 1.359(4) . ?
C12 C13 1.400(4) . ?
C12 C17 1.415(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 C18 1.471(5) . ?
C18 C19 1.417(4) . ?
C18 C23 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.402(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(4) . ?
C23 C24 1.445(4) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 N1 C1 113.9(3) 3_666 . ?
C2 C1 N1 115.6(3) . . ?
C6 C1 N1 124.5(3) . . ?
C6 C1 C2 119.9(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 C11 121.0(3) . . ?
C4 C3 C11 121.0(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C12 C11 C3 121.8(3) . . ?
C24 C11 C3 118.3(3) . . ?
C24 C11 C12 119.9(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 C17 118.8(4) . . ?
C17 C12 C11 120.5(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C18 118.3(3) . . ?
C16 C17 C12 118.9(3) . . ?
C16 C17 C18 122.7(3) . . ?
C19 C18 C17 121.9(3) . . ?
C23 C18 C17 119.9(3) . . ?
C23 C18 C19 118.2(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.5(3) . . ?
C18 C23 C24 119.7(3) . . ?
C22 C23 C24 119.7(4) . . ?
C11 C24 C23 121.6(3) . . ?
C11 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C1 C2 -162.4(4) 3_666 . . . ?
N1 N1 C1 C6 18.1(6) 3_666 . . . ?
N1 C1 C2 C3 175.3(3) . . . . ?
N1 C1 C6 C5 -176.3(3) . . . . ?
C1 C2 C3 C4 2.5(5) . . . . ?
C1 C2 C3 C11 178.3(3) . . . . ?
C2 C1 C6 C5 4.2(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C2 C3 C11 C12 121.7(4) . . . . ?
C2 C3 C11 C24 -59.5(5) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C3 C11 C12 C13 -6.4(6) . . . . ?
C3 C11 C12 C17 177.6(4) . . . . ?
C3 C11 C24 C23 -177.0(4) . . . . ?
C4 C3 C11 C12 -62.7(5) . . . . ?
C4 C3 C11 C24 116.1(4) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C6 C1 C2 C3 -5.2(5) . . . . ?
C11 C3 C4 C5 -174.7(4) . . . . ?
C11 C12 C13 C14 -178.6(4) . . . . ?
C11 C12 C17 C16 -179.7(4) . . . . ?
C11 C12 C17 C18 -0.1(5) . . . . ?
C12 C11 C24 C23 1.9(6) . . . . ?
C12 C13 C14 C15 0.0(6) . . . . ?
C12 C17 C18 C19 -179.7(4) . . . . ?
C12 C17 C18 C23 0.7(5) . . . . ?
C13 C12 C17 C16 4.2(5) . . . . ?
C13 C12 C17 C18 -176.1(3) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C12 -3.5(6) . . . . ?
C15 C16 C17 C18 176.9(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 C23 -179.7(4) . . . . ?
C17 C12 C13 C14 -2.5(6) . . . . ?
C17 C18 C19 C20 -179.1(4) . . . . ?
C17 C18 C23 C22 -179.2(3) . . . . ?
C17 C18 C23 C24 -0.1(5) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C18 C23 C24 C11 -1.2(6) . . . . ?
C19 C18 C23 C22 1.2(6) . . . . ?
C19 C18 C23 C24 -179.7(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C18 -1.7(6) . . . . ?
C21 C22 C23 C24 179.2(4) . . . . ?
C22 C23 C24 C11 177.8(4) . . . . ?
C23 C18 C19 C20 0.5(6) . . . . ?
C24 C11 C12 C13 174.8(4) . . . . ?
C24 C11 C12 C17 -1.2(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0393 0.0005 -1.0000 -0.0057 0.0477 0.0108 -0.0031
4 -3 5 0.1025 4.0093 -3.0811 4.9674 0.2516 -0.4459 -0.0173
0 1 0 0.0398 -0.0005 1.0000 0.0057 -0.0477 -0.0108 0.0031
1 2 -5 0.1517 0.9922 2.0857 -4.9839 -0.1482 0.2888 0.2817
5 -1 0 0.0195 5.0015 -0.9954 -0.0164 0.1034 -0.1571 0.2645
-15 2 0 0.0232 -15.0000 2.0000 0.0000 -0.2636 0.4848 -0.7943
-15 3 -2 0.0266 -15.0000 3.0000 -2.0000 -0.3353 0.6125 -0.7020

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_6b_hb6
_database_code_depnum_ccdc_archive 'CCDC 1494864'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H26 N2'
_chemical_formula_sum            'C52 H26 N2'
_chemical_formula_weight         678.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H26 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1494(11)
_cell_length_b                   8.9306(13)
_cell_length_c                   20.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.501(11)
_cell_angle_gamma                90
_cell_volume                     1655.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8910
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2929
_exptl_crystal_size_mid          0.0722
_exptl_crystal_size_min          0.0441
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.3566
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6366
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   51.00   1.0000  182.7450
omega____ theta____ kappa____ phi______ frames
    -        9.7850  -99.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   29.00   1.0000  182.7450
omega____ theta____ kappa____ phi______ frames
    -        9.7850  -57.0000   30.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0105209000
_diffrn_orient_matrix_UB_12      0.0688016000
_diffrn_orient_matrix_UB_13      0.0170310000
_diffrn_orient_matrix_UB_21      0.0749133000
_diffrn_orient_matrix_UB_22      -0.0179523000
_diffrn_orient_matrix_UB_23      0.0061117000
_diffrn_orient_matrix_UB_31      0.0173105000
_diffrn_orient_matrix_UB_32      0.0355070000
_diffrn_orient_matrix_UB_33      -0.0299300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                759
_reflns_number_total             3503
_reflns_odcompleteness_completeness 95.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3113
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      0.789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9799(5) 0.9769(7) 0.4713(2) 0.0635(18) Uani 1 1 d . . . . .
C1 C 0.9243(6) 0.8280(8) 0.4709(3) 0.0537(19) Uani 1 1 d . . . . .
C2 C 0.8854(7) 0.7515(8) 0.5266(3) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.8942 0.7963 0.5679 0.076 Uiso 1 1 calc R . . . .
C3 C 0.8329(7) 0.6068(9) 0.5197(3) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.8093 0.5525 0.5569 0.087 Uiso 1 1 calc R . . . .
C4 C 0.8148(7) 0.5410(9) 0.4566(3) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.7781 0.4443 0.4524 0.077 Uiso 1 1 calc R . . . .
C5 C 0.8519(6) 0.6205(8) 0.4007(3) 0.0539(19) Uani 1 1 d . . . . .
C6 C 0.9038(6) 0.7639(8) 0.4084(3) 0.0564(19) Uani 1 1 d . . . . .
H6 H 0.9258 0.8194 0.3713 0.068 Uiso 1 1 calc R . . . .
C11 C 0.8343(7) 0.5528(9) 0.3339(3) 0.0552(19) Uani 1 1 d . . . . .
C12 C 0.8774(6) 0.4059(8) 0.3229(3) 0.0568(19) Uani 1 1 d . . . . .
H12 H 0.9205 0.3532 0.3582 0.068 Uiso 1 1 calc R . . . .
C13 C 0.8595(6) 0.3298(9) 0.2601(4) 0.059(2) Uani 1 1 d . . . . .
C14 C 0.8479(6) 0.1732(9) 0.2481(4) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.8883 0.1067 0.2791 0.079 Uiso 1 1 calc R . . . .
C15 C 0.7769(7) 0.1168(9) 0.1908(4) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.7737 0.0138 0.1840 0.084 Uiso 1 1 calc R . . . .
C16 C 0.7095(7) 0.2138(10) 0.1426(4) 0.070(2) Uani 1 1 d . . . . .
C17 C 0.5945(7) 0.1849(10) 0.0931(3) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.5779 0.0873 0.0787 0.082 Uiso 1 1 calc R . . . .
C18 C 0.5087(7) 0.2991(11) 0.0670(3) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.4351 0.2747 0.0357 0.088 Uiso 1 1 calc R . . . .
C19 C 0.5266(7) 0.4538(10) 0.0852(3) 0.063(2) Uani 1 1 d . . . . .
C20 C 0.4227(7) 0.5727(11) 0.0836(4) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.3425 0.5672 0.0539 0.095 Uiso 1 1 calc R . . . .
C21 C 0.4370(7) 0.6943(10) 0.1241(3) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.3661 0.7689 0.1210 0.086 Uiso 1 1 calc R . . . .
C22 C 0.5570(7) 0.7114(9) 0.1713(4) 0.064(2) Uani 1 1 d . . . . .
C23 C 0.5673(7) 0.7979(9) 0.2309(4) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.5059 0.8800 0.2353 0.080 Uiso 1 1 calc R . . . .
C24 C 0.6663(7) 0.7626(8) 0.2823(3) 0.0581(19) Uani 1 1 d . . . . .
H24 H 0.6699 0.8224 0.3199 0.070 Uiso 1 1 calc R . . . .
C25 C 0.7628(6) 0.6376(9) 0.2795(3) 0.0559(19) Uani 1 1 d . . . . .
C26 C 0.8119(6) 0.4211(9) 0.2103(3) 0.0538(19) Uani 1 1 d . . . . .
C27 C 0.7402(6) 0.3635(9) 0.1505(3) 0.0527(19) Uani 1 1 d . . . . .
C28 C 0.6501(7) 0.4766(9) 0.1247(3) 0.057(2) Uani 1 1 d . . . . .
C29 C 0.6656(7) 0.6044(8) 0.1658(3) 0.0563(19) Uani 1 1 d . . . . .
C30 C 0.7657(7) 0.5676(9) 0.2182(3) 0.0537(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N1 1.273(9) 3_776 ?
N1 C1 1.423(9) . ?
C1 C2 1.379(8) . ?
C1 C6 1.397(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(9) . ?
C5 C6 1.372(9) . ?
C5 C11 1.485(8) . ?
C6 H6 0.9300 . ?
C11 C12 1.391(9) . ?
C11 C25 1.469(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.446(8) . ?
C13 C14 1.422(9) . ?
C13 C26 1.355(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.427(10) . ?
C16 C17 1.445(9) . ?
C16 C27 1.375(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.438(10) . ?
C19 C20 1.424(10) . ?
C19 C28 1.372(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.433(8) . ?
C22 C23 1.435(9) . ?
C22 C29 1.386(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.426(9) . ?
C25 C30 1.392(8) . ?
C26 C27 1.448(8) . ?
C26 C30 1.386(9) . ?
C27 C28 1.392(9) . ?
C28 C29 1.416(9) . ?
C29 C30 1.412(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 N1 C1 113.4(8) 3_776 . ?
C2 C1 N1 124.3(6) . . ?
C2 C1 C6 120.7(7) . . ?
C6 C1 N1 115.0(6) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C11 121.0(7) . . ?
C6 C5 C4 118.5(7) . . ?
C6 C5 C11 120.5(7) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C12 C11 C5 120.7(7) . . ?
C12 C11 C25 119.1(6) . . ?
C25 C11 C5 120.1(7) . . ?
C11 C12 H12 117.9 . . ?
C11 C12 C13 124.2(7) . . ?
C13 C12 H12 117.9 . . ?
C14 C13 C12 128.1(8) . . ?
C26 C13 C12 113.2(7) . . ?
C26 C13 C14 116.4(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(8) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 130.4(8) . . ?
C27 C16 C15 115.5(7) . . ?
C27 C16 C17 113.2(8) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 118.1 . . ?
C17 C18 C19 123.7(7) . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 129.9(7) . . ?
C28 C19 C18 112.0(7) . . ?
C28 C19 C20 115.8(8) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(7) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.5(7) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 129.8(7) . . ?
C29 C22 C21 113.8(7) . . ?
C29 C22 C23 114.7(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(7) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C11 129.0(7) . . ?
C30 C25 C11 114.5(7) . . ?
C30 C25 C24 115.1(6) . . ?
C13 C26 C27 122.0(7) . . ?
C13 C26 C30 124.8(7) . . ?
C30 C26 C27 107.6(6) . . ?
C16 C27 C26 121.7(7) . . ?
C16 C27 C28 123.2(7) . . ?
C28 C27 C26 107.3(6) . . ?
C19 C28 C27 124.9(8) . . ?
C19 C28 C29 121.5(7) . . ?
C27 C28 C29 108.7(6) . . ?
C22 C29 C28 123.3(6) . . ?
C22 C29 C30 122.9(7) . . ?
C30 C29 C28 107.5(7) . . ?
C25 C30 C29 122.0(7) . . ?
C26 C30 C25 123.0(7) . . ?
C26 C30 C29 108.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N1 C1 C2 14.1(11) 3_776 . . . ?
N1 N1 C1 C6 -169.1(6) 3_776 . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C6 C5 179.5(6) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C2 C1 C6 C5 -3.5(10) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C3 C4 C5 C11 179.7(6) . . . . ?
C4 C5 C6 C1 2.2(10) . . . . ?
C4 C5 C11 C12 -43.8(9) . . . . ?
C4 C5 C11 C25 132.4(7) . . . . ?
C5 C11 C12 C13 177.7(6) . . . . ?
C5 C11 C25 C24 -20.5(10) . . . . ?
C5 C11 C25 C30 174.1(6) . . . . ?
C6 C1 C2 C3 3.4(10) . . . . ?
C6 C5 C11 C12 136.8(7) . . . . ?
C6 C5 C11 C25 -46.9(9) . . . . ?
C11 C5 C6 C1 -178.4(6) . . . . ?
C11 C12 C13 C14 -154.7(7) . . . . ?
C11 C12 C13 C26 7.3(9) . . . . ?
C11 C25 C30 C26 9.4(9) . . . . ?
C11 C25 C30 C29 158.9(6) . . . . ?
C12 C11 C25 C24 155.8(7) . . . . ?
C12 C11 C25 C30 -9.6(9) . . . . ?
C12 C13 C14 C15 155.0(6) . . . . ?
C12 C13 C26 C27 -158.6(6) . . . . ?
C12 C13 C26 C30 -8.0(9) . . . . ?
C13 C14 C15 C16 -1.8(10) . . . . ?
C13 C26 C27 C16 3.6(10) . . . . ?
C13 C26 C27 C28 153.7(6) . . . . ?
C13 C26 C30 C25 -0.4(11) . . . . ?
C13 C26 C30 C29 -153.3(6) . . . . ?
C14 C13 C26 C27 5.7(9) . . . . ?
C14 C13 C26 C30 156.2(6) . . . . ?
C14 C15 C16 C17 -157.3(7) . . . . ?
C14 C15 C16 C27 10.7(10) . . . . ?
C15 C16 C17 C18 156.8(8) . . . . ?
C15 C16 C27 C26 -11.6(10) . . . . ?
C15 C16 C27 C28 -156.8(6) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
C16 C27 C28 C19 -4.5(11) . . . . ?
C16 C27 C28 C29 150.8(7) . . . . ?
C17 C16 C27 C26 158.5(6) . . . . ?
C17 C16 C27 C28 13.2(10) . . . . ?
C17 C18 C19 C20 -153.7(8) . . . . ?
C17 C18 C19 C28 8.0(10) . . . . ?
C18 C19 C20 C21 154.2(8) . . . . ?
C18 C19 C28 C27 -6.5(10) . . . . ?
C18 C19 C28 C29 -158.8(7) . . . . ?
C19 C20 C21 C22 -0.1(13) . . . . ?
C19 C28 C29 C22 2.7(12) . . . . ?
C19 C28 C29 C30 155.4(7) . . . . ?
C20 C19 C28 C27 158.0(7) . . . . ?
C20 C19 C28 C29 5.7(11) . . . . ?
C20 C21 C22 C23 -156.3(8) . . . . ?
C20 C21 C22 C29 8.1(11) . . . . ?
C21 C22 C23 C24 156.0(8) . . . . ?
C21 C22 C29 C28 -9.4(11) . . . . ?
C21 C22 C29 C30 -158.0(7) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C22 C29 C30 C25 -0.4(11) . . . . ?
C22 C29 C30 C26 152.8(7) . . . . ?
C23 C22 C29 C28 157.5(7) . . . . ?
C23 C22 C29 C30 8.9(11) . . . . ?
C23 C24 C25 C11 -156.2(7) . . . . ?
C23 C24 C25 C30 9.1(10) . . . . ?
C24 C25 C30 C26 -158.1(6) . . . . ?
C24 C25 C30 C29 -8.6(10) . . . . ?
C25 C11 C12 C13 1.4(10) . . . . ?
C26 C13 C14 C15 -6.5(10) . . . . ?
C26 C27 C28 C19 -154.0(7) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C16 C17 C18 -11.4(10) . . . . ?
C27 C26 C30 C25 153.7(6) . . . . ?
C27 C26 C30 C29 0.8(8) . . . . ?
C27 C28 C29 C22 -153.5(7) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C28 C19 C20 C21 -7.0(12) . . . . ?
C28 C29 C30 C25 -153.2(7) . . . . ?
C28 C29 C30 C26 0.0(8) . . . . ?
C29 C22 C23 C24 -8.3(11) . . . . ?
C30 C26 C27 C16 -151.3(6) . . . . ?
C30 C26 C27 C28 -1.3(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5 0 -3 0.0221 -5.0013 0.0037 -2.9845 -0.1032 -0.3930 0.0029
5 0 3 0.0221 5.0013 -0.0037 2.9845 0.1032 0.3930 -0.0029
0 -5 1 0.1240 -0.0083 -4.9956 1.0041 -0.3267 0.0952 -0.2076
4 -2 -27 0.0294 4.0000 -2.0000 -27.0000 -0.5554 0.1705 0.8063
4 3 -27 0.0476 4.0000 3.0000 -27.0000 -0.2113 0.0808 0.9839
-3 4 26 0.0461 -3.0000 4.0000 26.0000 0.6865 -0.1376 -0.6881
-4 -2 27 0.0306 -4.0000 -2.0000 27.0000 0.2802 -0.0987 -0.9484

_olex2_submission_special_instructions 'No special instructions were received'


#===END
