#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:09:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180492 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/61/7216136.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_7216136
loop_
_publ_author_name
'Lorbach, Andreas'
'Maverick, Emily'
'Carreras, Abel'
'Alemany, Pere'
'Wu, Guang'
'Garcia-Garibay, Miguel A'
'Bazan, Guillermo C.'
_publ_section_title
;
 A fullerene-carbene adduct as a crystalline molecular rotor: remarkable
 behavior of a spherically-shaped rotator.
;
_journal_issue                   25
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12980
_journal_page_last               12986
_journal_paper_doi               10.1039/c4cp01036a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C87 H36 N2'
_chemical_formula_sum            'C87 H36 N2'
_chemical_formula_weight         1109.18
_chemical_melting_point          'Decomposition >500 C'
_chemical_name_common            IDipp-C60
_chemical_name_systematic
; 
 1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7040(15)
_cell_length_b                   18.3030(12)
_cell_length_c                   14.9839(13)
_cell_measurement_temperature    330(2)
_cell_volume                     5129.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      330(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17911
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0957P)²+2.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2097
_reflns_number_gt                3677
_reflns_number_total             6352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01036a4.cif
_cod_data_source_block           330k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216130--7216142.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7216136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
N1 N 0.30059(9) 0.19093(9) 0.67448(12) 0.0389(4) Uani 1 1 d .
C1 C 0.26812(15) 0.2500 0.63865(19) 0.0347(6) Uani 1 2 d S
C15 C 0.20728(14) 0.2500 0.56975(19) 0.0339(6) Uani 1 2 d S
C20 C 0.21305(13) 0.18538(13) 0.50373(17) 0.0524(6) Uani 1 1 d .
C3 C 0.28006(11) 0.11472(11) 0.66627(15) 0.0424(5) Uani 1 1 d .
C8 C 0.31546(12) 0.07160(12) 0.60387(16) 0.0464(5) Uani 1 1 d .
C16 C 0.13381(18) 0.2500 0.6120(2) 0.0519(8) Uani 1 2 d S
C4 C 0.22745(13) 0.08938(14) 0.72504(18) 0.0548(6) Uani 1 1 d .
C23 C 0.23970(13) 0.21114(17) 0.41779(18) 0.0613(7) Uani 1 1 d .
C45 C -0.0194(2) 0.2500 0.1750(3) 0.0693(12) Uani 1 2 d S
C40 C -0.09763(14) 0.18645(16) 0.2808(2) 0.0656(8) Uani 1 1 d .
C18 C 0.10577(17) 0.12590(16) 0.5631(2) 0.0660(8) Uani 1 1 d .
C17 C 0.08829(15) 0.18785(19) 0.60864(18) 0.0657(8) Uani 1 1 d .
C46 C -0.07893(19) 0.2500 0.2279(3) 0.0542(9) Uani 1 2 d S
C2 C 0.35415(12) 0.21356(13) 0.73177(15) 0.0476(6) Uani 1 1 d .
H2 H 0.3846 0.1835 0.7643 0.057 Uiso 1 1 calc R
C7 C 0.29264(15) -0.00045(14) 0.5981(2) 0.0625(7) Uani 1 1 d .
H7 H 0.3147 -0.0318 0.5576 0.075 Uiso 1 1 calc R
C22 C 0.22418(15) 0.1721(2) 0.3393(2) 0.0769(10) Uani 1 1 d .
C21 C 0.15087(18) 0.08672(14) 0.4249(3) 0.0758(10) Uani 1 1 d .
C42 C 0.0090(2) 0.1264(2) 0.2213(2) 0.0792(10) Uani 1 1 d .
C19 C 0.16764(16) 0.12625(13) 0.5053(2) 0.0638(8) Uani 1 1 d .
C39 C -0.05442(19) 0.12520(17) 0.2785(2) 0.0796(10) Uani 1 1 d .
C34 C 0.01351(15) 0.2120(2) 0.61375(18) 0.0741(9) Uani 1 1 d .
C25 C 0.20880(15) 0.2114(2) 0.25848(19) 0.0811(10) Uani 1 1 d .
C5 C 0.20696(15) 0.01690(16) 0.7136(2) 0.0693(9) Uani 1 1 d .
H5 H 0.1712 -0.0023 0.7498 0.083 Uiso 1 1 calc R
C38 C -0.0377(2) 0.08556(16) 0.3586(3) 0.0833(11) Uani 1 1 d .
C12 C 0.37586(14) 0.09965(15) 0.5477(2) 0.0595(7) Uani 1 1 d .
H12 H 0.3708 0.1528 0.5435 0.071 Uiso 1 1 calc R
C31 C 0.0486(2) 0.08688(16) 0.5143(3) 0.0812(11) Uani 1 1 d .
C24 C 0.17891(19) 0.10905(19) 0.3430(3) 0.0793(10) Uani 1 1 d .
C29 C 0.0355(2) 0.06191(14) 0.3534(3) 0.0836(11) Uani 1 1 d .
C32 C -0.0201(2) 0.1080(2) 0.5180(3) 0.0874(12) Uani 1 1 d .
C33 C -0.03862(16) 0.1734(2) 0.5704(2) 0.0807(10) Uani 1 1 d .
C27 C 0.1333(2) 0.1075(2) 0.2646(3) 0.0929(13) Uani 1 1 d .
C36 C -0.11013(15) 0.1723(2) 0.4432(2) 0.0797(10) Uani 1 1 d .
C26 C 0.15281(18) 0.1737(2) 0.2101(2) 0.0859(11) Uani 1 1 d .
C44 C 0.10066(18) 0.2113(2) 0.16637(18) 0.0887(12) Uani 1 1 d .
C30 C 0.0785(2) 0.06257(13) 0.4309(3) 0.0783(10) Uani 1 1 d .
C41 C -0.12646(13) 0.21117(19) 0.3661(2) 0.0721(8) Uani 1 1 d .
C28 C 0.0649(2) 0.08598(19) 0.2703(3) 0.0932(13) Uani 1 1 d .
C43 C 0.02582(19) 0.1858(2) 0.1726(2) 0.0853(11) Uani 1 1 d .
C6 C 0.23793(17) -0.02655(16) 0.6511(2) 0.0745(10) Uani 1 1 d .
H6 H 0.2221 -0.0744 0.6439 0.089 Uiso 1 1 calc R
C35 C -0.06385(19) 0.1085(2) 0.4392(3) 0.0835(11) Uani 1 1 d .
C37 C -0.09413(13) 0.2120(2) 0.5231(2) 0.0777(10) Uani 1 1 d .
C9 C 0.19808(17) 0.1353(2) 0.8001(2) 0.0787(9) Uani 1 1 d .
H9 H 0.2040 0.1868 0.7837 0.094 Uiso 1 1 calc R
C13 C 0.44755(18) 0.0838(3) 0.5917(3) 0.1105(15) Uani 1 1 d .
H13A H 0.4482 0.1045 0.6506 0.166 Uiso 1 1 calc R
H13B H 0.4853 0.1049 0.5567 0.166 Uiso 1 1 calc R
H13C H 0.4544 0.0319 0.5956 0.166 Uiso 1 1 calc R
C14 C 0.37524(19) 0.0694(2) 0.4532(2) 0.0842(10) Uani 1 1 d .
H14A H 0.3881 0.0186 0.4544 0.126 Uiso 1 1 calc R
H14B H 0.4090 0.0958 0.4173 0.126 Uiso 1 1 calc R
H14C H 0.3283 0.0746 0.4282 0.126 Uiso 1 1 calc R
C10 C 0.2426(2) 0.1213(3) 0.8844(2) 0.1132(15) Uani 1 1 d .
H10A H 0.2361 0.0716 0.9033 0.170 Uiso 1 1 calc R
H10B H 0.2275 0.1537 0.9309 0.170 Uiso 1 1 calc R
H10C H 0.2923 0.1296 0.8715 0.170 Uiso 1 1 calc R
C11 C 0.1187(2) 0.1223(3) 0.8201(3) 0.1125(15) Uani 1 1 d .
H11A H 0.0910 0.1315 0.7673 0.169 Uiso 1 1 calc R
H11B H 0.1035 0.1548 0.8668 0.169 Uiso 1 1 calc R
H11C H 0.1118 0.0727 0.8388 0.169 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_
_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
C1 N1 C2 109.43(18) . .
C1 N1 C3 128.03(18) . .
C2 N1 C3 122.14(17) . .
N1 C1 N1 106.3(2) . 7_565
N1 C1 C15 126.86(12) . .
N1 C1 C15 126.86(12) 7_565 .
C16 C15 C1 113.1(2) . .
C16 C15 C20 109.34(17) . 7_565
C1 C15 C20 112.22(16) . 7_565
C16 C15 C20 109.34(18) . .
C1 C15 C20 112.23(16) . .
C20 C15 C20 99.8(3) 7_565 .
C19 C20 C23 118.7(2) . .
C19 C20 C15 123.2(2) . .
C23 C20 C15 110.0(2) . .
C8 C3 C4 124.7(2) . .
C8 C3 N1 118.4(2) . .
C4 C3 N1 116.8(2) . .
C7 C8 C3 115.8(2) . .
C7 C8 C12 121.4(2) . .
C3 C8 C12 122.8(2) . .
C17 C16 C17 106.3(3) 7_565 .
C17 C16 C15 121.9(2) 7_565 .
C17 C16 C15 121.9(2) . .
C5 C4 C3 115.6(3) . .
C5 C4 C9 121.5(3) . .
C3 C4 C9 122.7(2) . .
C22 C23 C23 120.6(2) . 7_565
C22 C23 C20 120.2(3) . .
C23 C23 C20 108.85(15) 7_565 .
C46 C45 C43 119.3(3) . .
C46 C45 C43 119.3(3) . 7_565
C43 C45 C43 108.4(4) . 7_565
C39 C40 C46 119.7(3) . .
C39 C40 C41 119.3(3) . .
C46 C40 C41 108.6(3) . .
C17 C18 C19 119.2(3) . .
C17 C18 C31 118.4(3) . .
C19 C18 C31 106.6(3) . .
C18 C17 C16 122.7(3) . .
C18 C17 C34 120.3(3) . .
C16 C17 C34 109.1(3) . .
C45 C46 C40 120.9(2) . 7_565
C45 C46 C40 120.9(2) . .
C40 C46 C40 106.7(4) 7_565 .
C2 C2 N1 107.43(12) 7_565 .
C2 C2 H2 126.3 7_565 .
N1 C2 H2 126.3 . .
C6 C7 C8 121.4(3) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C23 C22 C24 119.9(3) . .
C23 C22 C25 119.4(3) . .
C24 C22 C25 108.5(3) . .
C24 C21 C30 120.2(3) . .
C24 C21 C19 120.4(3) . .
C30 C21 C19 108.0(3) . .
C43 C42 C39 121.1(3) . .
C43 C42 C28 120.6(4) . .
C39 C42 C28 106.0(4) . .
C20 C19 C21 121.0(3) . .
C20 C19 C18 120.5(3) . .
C21 C19 C18 108.9(3) . .
C40 C39 C38 121.1(4) . .
C40 C39 C42 118.5(3) . .
C38 C39 C42 108.6(3) . .
C33 C34 C34 121.1(2) . 7_565
C33 C34 C17 119.8(3) . .
C34 C34 C17 107.54(19) 7_565 .
C25 C25 C22 120.0(2) 7_565 .
C25 C25 C26 118.5(2) 7_565 .
C22 C25 C26 109.1(3) . .
C6 C5 C4 121.7(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C35 C38 C29 118.7(3) . .
C35 C38 C39 120.3(3) . .
C29 C38 C39 108.3(4) . .
C8 C12 C14 113.1(2) . .
C8 C12 C13 110.8(3) . .
C14 C12 C13 109.9(3) . .
C8 C12 H12 107.6 . .
C14 C12 H12 107.6 . .
C13 C12 H12 107.6 . .
C32 C31 C30 119.8(3) . .
C32 C31 C18 122.2(4) . .
C30 C31 C18 107.3(3) . .
C21 C24 C22 119.5(3) . .
C21 C24 C27 119.0(4) . .
C22 C24 C27 109.4(4) . .
C30 C29 C28 119.5(4) . .
C30 C29 C38 119.7(4) . .
C28 C29 C38 108.7(3) . .
C31 C32 C35 120.9(4) . .
C31 C32 C33 118.7(3) . .
C35 C32 C33 107.4(3) . .
C34 C33 C37 119.5(4) . .
C34 C33 C32 120.4(3) . .
C37 C33 C32 107.8(3) . .
C28 C27 C24 120.9(4) . .
C28 C27 C26 120.2(4) . .
C24 C27 C26 106.3(4) . .
C41 C36 C37 118.7(3) . .
C41 C36 C35 120.5(3) . .
C37 C36 C35 108.5(3) . .
C44 C26 C25 121.2(4) . .
C44 C26 C27 119.6(3) . .
C25 C26 C27 106.7(3) . .
C26 C44 C44 120.4(2) . 7_565
C26 C44 C43 119.2(4) . .
C44 C44 C43 108.4(2) 7_565 .
C29 C30 C21 119.5(4) . .
C29 C30 C31 119.6(3) . .
C21 C30 C31 109.1(3) . .
C36 C41 C41 120.8(2) . 7_565
C36 C41 C40 119.2(3) . .
C41 C41 C40 108.05(18) 7_565 .
C27 C28 C29 120.9(4) . .
C27 C28 C42 119.7(4) . .
C29 C28 C42 108.4(4) . .
C42 C43 C45 120.4(3) . .
C42 C43 C44 120.6(3) . .
C45 C43 C44 107.4(4) . .
C5 C6 C7 120.7(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C38 C35 C32 121.3(4) . .
C38 C35 C36 119.7(3) . .
C32 C35 C36 108.1(4) . .
C37 C37 C36 120.5(2) 7_565 .
C37 C37 C33 119.4(2) 7_565 .
C36 C37 C33 108.2(3) . .
C4 C9 C11 114.3(3) . .
C4 C9 C10 108.8(3) . .
C11 C9 C10 109.8(3) . .
C4 C9 H9 107.9 . .
C11 C9 H9 107.9 . .
C10 C9 H9 107.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.351(2) .
N1 C2 1.383(3) .
N1 C3 1.452(3) .
C1 N1 1.351(2) 7_565
C1 C15 1.537(4) .
C15 C16 1.513(4) .
C15 C20 1.546(3) 7_565
C15 C20 1.546(3) .
C20 C19 1.376(4) .
C20 C23 1.459(4) .
C3 C8 1.391(3) .
C3 C4 1.400(3) .
C8 C7 1.389(3) .
C8 C12 1.500(4) .
C16 C17 1.422(4) 7_565
C16 C17 1.422(4) .
C4 C5 1.391(4) .
C4 C9 1.508(4) .
C23 C22 1.407(4) .
C23 C23 1.423(6) 7_565
C45 C46 1.368(6) .
C45 C43 1.447(4) .
C45 C43 1.447(4) 7_565
C40 C39 1.382(5) .
C40 C46 1.450(4) .
C40 C41 1.460(4) .
C18 C17 1.363(5) .
C18 C19 1.445(4) .
C18 C31 1.479(4) .
C17 C34 1.469(4) .
C46 C40 1.450(4) 7_565
C2 C2 1.334(5) 7_565
C2 H2 0.9300 .
C7 C6 1.381(4) .
C7 H7 0.9300 .
C22 C24 1.432(5) .
C22 C25 1.438(5) .
C21 C24 1.396(5) .
C21 C30 1.426(5) .
C21 C19 1.440(4) .
C42 C43 1.348(5) .
C42 C39 1.464(5) .
C42 C28 1.476(5) .
C39 C38 1.438(5) .
C34 C33 1.369(4) .
C34 C34 1.389(7) 7_565
C25 C25 1.414(8) 7_565
C25 C26 1.449(5) .
C5 C6 1.359(5) .
C5 H5 0.9300 .
C38 C35 1.369(6) .
C38 C29 1.437(5) .
C12 C14 1.520(4) .
C12 C13 1.523(4) .
C12 H12 0.9800 .
C31 C32 1.343(5) .
C31 C30 1.440(5) .
C24 C27 1.453(5) .
C29 C30 1.413(5) .
C29 C28 1.431(6) .
C32 C35 1.437(5) .
C32 C33 1.472(6) .
C33 C37 1.442(5) .
C27 C28 1.341(6) .
C27 C26 1.505(6) .
C36 C41 1.390(4) .
C36 C37 1.433(5) .
C36 C35 1.454(5) .
C26 C44 1.362(5) .
C44 C44 1.417(8) 7_565
C44 C43 1.478(5) .
C41 C41 1.422(7) 7_565
C6 H6 0.9300 .
C37 C37 1.390(7) 7_565
C9 C11 1.534(5) .
C9 C10 1.534(5) .
C9 H9 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
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_4
C2 N1 C1 N1 -0.9(3) . 7_565
C3 N1 C1 N1 171.85(15) . 7_565
C2 N1 C1 C15 178.2(3) . .
C3 N1 C1 C15 -9.1(4) . .
N1 C1 C15 C16 90.5(3) . .
N1 C1 C15 C16 -90.5(3) 7_565 .
N1 C1 C15 C20 -145.2(2) . 7_565
N1 C1 C15 C20 33.7(4) 7_565 7_565
N1 C1 C15 C20 -33.7(4) . .
N1 C1 C15 C20 145.2(2) 7_565 .
C16 C15 C20 C19 -18.4(3) . .
C1 C15 C20 C19 107.9(3) . .
C20 C15 C20 C19 -133.0(2) 7_565 .
C16 C15 C20 C23 129.7(2) . .
C1 C15 C20 C23 -104.0(2) . .
C20 C15 C20 C23 15.0(3) 7_565 .
C1 N1 C3 C8 98.9(3) . .
C2 N1 C3 C8 -89.2(3) . .
C1 N1 C3 C4 -83.6(3) . .
C2 N1 C3 C4 88.3(3) . .
C4 C3 C8 C7 3.8(3) . .
N1 C3 C8 C7 -178.95(19) . .
C4 C3 C8 C12 -174.6(2) . .
N1 C3 C8 C12 2.7(3) . .
C1 C15 C16 C17 109.4(3) . 7_565
C20 C15 C16 C17 -16.4(4) 7_565 7_565
C20 C15 C16 C17 -124.7(2) . 7_565
C1 C15 C16 C17 -109.4(3) . .
C20 C15 C16 C17 124.7(2) 7_565 .
C20 C15 C16 C17 16.4(4) . .
C8 C3 C4 C5 -4.9(3) . .
N1 C3 C4 C5 177.8(2) . .
C8 C3 C4 C9 171.1(2) . .
N1 C3 C4 C9 -6.3(3) . .
C19 C20 C23 C22 -5.6(3) . .
C15 C20 C23 C22 -155.3(2) . .
C19 C20 C23 C23 139.52(18) . 7_565
C15 C20 C23 C23 -10.17(19) . 7_565
C19 C18 C17 C16 -9.2(4) . .
C31 C18 C17 C16 -141.6(3) . .
C19 C18 C17 C34 136.4(3) . .
C31 C18 C17 C34 4.1(4) . .
C17 C16 C17 C18 142.4(2) 7_565 .
C15 C16 C17 C18 -3.9(4) . .
C17 C16 C17 C34 -6.6(4) 7_565 .
C15 C16 C17 C34 -152.8(3) . .
C43 C45 C46 C40 137.7(3) . 7_565
C43 C45 C46 C40 0.7(5) 7_565 7_565
C43 C45 C46 C40 -0.7(5) . .
C43 C45 C46 C40 -137.7(3) 7_565 .
C39 C40 C46 C45 0.7(4) . .
C41 C40 C46 C45 142.5(3) . .
C39 C40 C46 C40 -142.8(2) . 7_565
C41 C40 C46 C40 -1.0(4) . 7_565
C1 N1 C2 C2 0.57(19) . 7_565
C3 N1 C2 C2 -172.69(16) . 7_565
C3 C8 C7 C6 0.3(4) . .
C12 C8 C7 C6 178.8(2) . .
C23 C23 C22 C24 -137.7(2) 7_565 .
C20 C23 C22 C24 3.4(4) . .
C23 C23 C22 C25 0.5(3) 7_565 .
C20 C23 C22 C25 141.6(3) . .
C23 C20 C19 C21 4.8(3) . .
C15 C20 C19 C21 150.3(2) . .
C23 C20 C19 C18 -137.8(2) . .
C15 C20 C19 C18 7.7(4) . .
C24 C21 C19 C20 -1.9(4) . .
C30 C21 C19 C20 -145.4(3) . .
C24 C21 C19 C18 144.6(3) . .
C30 C21 C19 C18 1.0(3) . .
C17 C18 C19 C20 7.3(4) . .
C31 C18 C19 C20 144.6(2) . .
C17 C18 C19 C21 -139.3(3) . .
C31 C18 C19 C21 -2.0(3) . .
C46 C40 C39 C38 138.0(3) . .
C41 C40 C39 C38 0.2(4) . .
C46 C40 C39 C42 -0.7(4) . .
C41 C40 C39 C42 -138.5(3) . .
C43 C42 C39 C40 0.8(4) . .
C28 C42 C39 C40 143.2(3) . .
C43 C42 C39 C38 -142.6(3) . .
C28 C42 C39 C38 -0.2(3) . .
C18 C17 C34 C33 -1.9(4) . .
C16 C17 C34 C33 147.9(3) . .
C18 C17 C34 C34 -145.7(2) . 7_565
C16 C17 C34 C34 4.1(2) . 7_565
C23 C22 C25 C25 -0.5(3) . 7_565
C24 C22 C25 C25 141.95(18) . 7_565
C23 C22 C25 C26 -142.0(3) . .
C24 C22 C25 C26 0.4(3) . .
C3 C4 C5 C6 1.9(4) . .
C9 C4 C5 C6 -174.1(3) . .
C40 C39 C38 C35 -0.7(4) . .
C42 C39 C38 C35 141.5(3) . .
C40 C39 C38 C29 -141.9(3) . .
C42 C39 C38 C29 0.3(3) . .
C7 C8 C12 C14 38.8(3) . .
C3 C8 C12 C14 -142.9(2) . .
C7 C8 C12 C13 -85.1(3) . .
C3 C8 C12 C13 93.2(3) . .
C17 C18 C31 C32 -4.1(4) . .
C19 C18 C31 C32 -141.8(3) . .
C17 C18 C31 C30 140.0(3) . .
C19 C18 C31 C30 2.3(3) . .
C30 C21 C24 C22 138.7(3) . .
C19 C21 C24 C22 -0.5(4) . .
C30 C21 C24 C27 0.2(4) . .
C19 C21 C24 C27 -139.0(3) . .
C23 C22 C24 C21 -0.4(4) . .
C25 C22 C24 C21 -142.6(3) . .
C23 C22 C24 C27 141.8(3) . .
C25 C22 C24 C27 -0.5(3) . .
C35 C38 C29 C30 0.2(4) . .
C39 C38 C29 C30 142.1(3) . .
C35 C38 C29 C28 -142.2(3) . .
C39 C38 C29 C28 -0.3(3) . .
C30 C31 C32 C35 -1.7(4) . .
C18 C31 C32 C35 138.1(3) . .
C30 C31 C32 C33 -138.1(3) . .
C18 C31 C32 C33 1.8(5) . .
C34 C34 C33 C37 0.6(3) 7_565 .
C17 C34 C33 C37 -138.2(3) . .
C34 C34 C33 C32 138.3(2) 7_565 .
C17 C34 C33 C32 -0.5(4) . .
C31 C32 C33 C34 0.5(5) . .
C35 C32 C33 C34 -141.1(3) . .
C31 C32 C33 C37 142.5(3) . .
C35 C32 C33 C37 0.9(3) . .
C21 C24 C27 C28 0.9(5) . .
C22 C24 C27 C28 -141.4(3) . .
C21 C24 C27 C26 142.7(3) . .
C22 C24 C27 C26 0.3(3) . .
C25 C25 C26 C44 -0.8(4) 7_565 .
C22 C25 C26 C44 141.4(3) . .
C25 C25 C26 C27 -142.44(19) 7_565 .
C22 C25 C26 C27 -0.2(3) . .
C28 C27 C26 C44 -0.3(5) . .
C24 C27 C26 C44 -142.4(3) . .
C28 C27 C26 C25 142.0(3) . .
C24 C27 C26 C25 -0.1(3) . .
C25 C26 C44 C44 0.8(4) . 7_565
C27 C26 C44 C44 137.7(2) . 7_565
C25 C26 C44 C43 -137.5(3) . .
C27 C26 C44 C43 -0.6(4) . .
C28 C29 C30 C21 -0.5(4) . .
C38 C29 C30 C21 -138.9(3) . .
C28 C29 C30 C31 138.5(3) . .
C38 C29 C30 C31 0.1(4) . .
C24 C21 C30 C29 -0.4(4) . .
C19 C21 C30 C29 143.3(3) . .
C24 C21 C30 C31 -143.2(3) . .
C19 C21 C30 C31 0.5(3) . .
C32 C31 C30 C29 0.7(4) . .
C18 C31 C30 C29 -144.5(3) . .
C32 C31 C30 C21 143.4(3) . .
C18 C31 C30 C21 -1.7(3) . .
C37 C36 C41 C41 0.8(3) . 7_565
C35 C36 C41 C41 -137.2(2) . 7_565
C37 C36 C41 C40 139.0(3) . .
C35 C36 C41 C40 1.1(4) . .
C39 C40 C41 C36 -0.3(4) . .
C46 C40 C41 C36 -142.4(3) . .
C39 C40 C41 C41 142.7(2) . 7_565
C46 C40 C41 C41 0.6(2) . 7_565
C24 C27 C28 C29 -1.8(5) . .
C26 C27 C28 C29 -138.4(3) . .
C24 C27 C28 C42 138.0(3) . .
C26 C27 C28 C42 1.5(5) . .
C30 C29 C28 C27 1.6(5) . .
C38 C29 C28 C27 144.1(3) . .
C30 C29 C28 C42 -142.3(3) . .
C38 C29 C28 C42 0.2(3) . .
C43 C42 C28 C27 -1.8(5) . .
C39 C42 C28 C27 -144.4(3) . .
C43 C42 C28 C29 142.6(3) . .
C39 C42 C28 C29 0.0(3) . .
C39 C42 C43 C45 -0.8(4) . .
C28 C42 C43 C45 -137.8(3) . .
C39 C42 C43 C44 137.9(3) . .
C28 C42 C43 C44 0.9(5) . .
C46 C45 C43 C42 0.8(5) . .
C43 C45 C43 C42 142.0(3) 7_565 .
C46 C45 C43 C44 -142.7(3) . .
C43 C45 C43 C44 -1.5(4) 7_565 .
C26 C44 C43 C42 0.3(5) . .
C44 C44 C43 C42 -142.5(3) 7_565 .
C26 C44 C43 C45 143.7(3) . .
C44 C44 C43 C45 0.9(3) 7_565 .
C4 C5 C6 C7 1.9(4) . .
C8 C7 C6 C5 -3.1(4) . .
C29 C38 C35 C32 -1.2(4) . .
C39 C38 C35 C32 -138.5(3) . .
C29 C38 C35 C36 138.7(3) . .
C39 C38 C35 C36 1.5(4) . .
C31 C32 C35 C38 2.0(5) . .
C33 C32 C35 C38 142.7(3) . .
C31 C32 C35 C36 -141.9(3) . .
C33 C32 C35 C36 -1.3(3) . .
C41 C36 C35 C38 -1.7(4) . .
C37 C36 C35 C38 -143.4(3) . .
C41 C36 C35 C32 143.0(3) . .
C37 C36 C35 C32 1.2(3) . .
C41 C36 C37 C37 -0.8(3) . 7_565
C35 C36 C37 C37 141.74(19) . 7_565
C41 C36 C37 C33 -143.2(3) . .
C35 C36 C37 C33 -0.7(3) . .
C34 C33 C37 C37 -0.6(3) . 7_565
C32 C33 C37 C37 -143.01(19) . 7_565
C34 C33 C37 C36 142.3(3) . .
C32 C33 C37 C36 -0.1(3) . .
C5 C4 C9 C11 -38.7(4) . .
C3 C4 C9 C11 145.6(3) . .
C5 C4 C9 C10 84.4(3) . .
C3 C4 C9 C10 -91.3(3) . .
