#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:36:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/50/7125049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125049
loop_
_publ_author_name
'Barbero, Héctor'
'Ferrero, Sergio'
'Álvarez-Miguel, Lucía'
'Gómez-Iglesias, Patricia'
'Miguel, Daniel'
'Álvarez, Celedonio M'
_publ_section_title
;
 Affinity modulation of photoresponsive hosts for fullerenes: light-gated
 corannulene tweezers.
;
_journal_issue                   88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12964
_journal_page_last               12967
_journal_paper_doi               10.1039/c6cc06445k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.270(7)
_cell_angle_beta                 91.672(6)
_cell_angle_gamma                92.388(7)
_cell_formula_units_Z            1
_cell_length_a                   3.9995(3)
_cell_length_b                   9.9251(9)
_cell_length_c                   17.4542(14)
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.3910
_cell_measurement_theta_min      2.4340
_cell_volume                     663.92(10)
_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)'
_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_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_source                   'SuperNova (Mo) X-ray Source'
_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_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
_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_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0569
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1427
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06445k2.cif
_cod_data_source_block           Compound_4a_hbpazophend
_cod_database_code               7125049
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C40 H26 N2'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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
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'
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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
