#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:53:59 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559770.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_1559770
loop_
_publ_author_name
'Navarro-Huerta, Armando'
'Jellen, Marcus J.'
'Arcudia, Jessica'
'Teat, Simon J.'
'Toscano, Rubén A'
'Merino, Gabriel'
'Rodríguez-Molina, Braulio'
_publ_section_title
;
 Tailoring the cavities of hydrogen-bonded amphidynamic crystals using
 weak contacts: towards faster molecular machines.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2181
_journal_page_last               2188
_journal_paper_doi               10.1039/d0sc05899h
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         '2(C24 H13 F4 N),C6 H12 N2'
_chemical_formula_sum            'C54 H38 F8 N4'
_chemical_formula_weight         894.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-21
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-07 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.400(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8240(8)
_cell_length_b                   14.6816(18)
_cell_length_c                   21.469(3)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.36
_cell_volume                     2141.4(5)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 Venture κ-geometry diffractometer 208039-01'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28587
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.934
_diffrn_reflns_theta_min         2.357
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexanes/ethyl acetate'
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0572
_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)+(0.0449P)²+0.5368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2398
_reflns_number_total             5098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05899h2.cif
_cod_data_source_block           ANH-BRM-3I-300K
_cod_depositor_comments
;Adding full bibliography for 1559768--1559785.cif.

 Adding full bibliography for 1559768--1559785.cif.
;
_cod_original_cell_volume        2141.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559770
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.979
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'
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
F3 F 1.4333(2) 0.55450(16) 0.40612(9) 0.1125(8) Uani 0.899(3) 1 d D . P A 1
F4 F 1.5285(3) 0.63012(18) 0.51607(10) 0.1473(9) Uani 1 1 d D . . B 1
F3B F 0.777(2) 0.6477(16) 0.4219(8) 0.147(9) Uani 0.101(3) 1 d D . P A 2
F2 F 0.0511(2) 0.15944(12) 0.40749(8) 0.0992(6) Uani 1 1 d D . . . .
F1 F 0.3497(2) 0.24410(12) 0.36623(7) 0.0799(6) Uani 0.899(3) 1 d D . P A 1
F1B F 0.001(2) 0.2587(11) 0.1640(4) 0.096(6) Uani 0.101(3) 1 d D . P A 2
C1 C 0.5261(4) 0.34832(16) 0.14999(11) 0.0630(7) Uani 1 1 d . . . . .
H1 H 0.541474 0.341950 0.107625 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3745(4) 0.30628(16) 0.17653(11) 0.0590(6) Uani 1 1 d . . . . .
H2 H 0.287911 0.269955 0.151386 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3449(3) 0.31579(14) 0.23980(11) 0.0493(6) Uani 1 1 d . . . . .
C4 C 0.4743(3) 0.36987(14) 0.27719(10) 0.0484(6) Uani 1 1 d . . . . .
H4 H 0.455365 0.377967 0.319164 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8589(3) 0.49640(14) 0.33830(10) 0.0498(6) Uani 1 1 d . . . . .
H5 H 0.782606 0.485048 0.371145 0.060 Uiso 1 1 calc R U . . .
C6 C 1.0327(3) 0.54462(15) 0.34933(11) 0.0525(6) Uani 1 1 d . . . . .
C7 C 1.1470(4) 0.55945(15) 0.29896(12) 0.0587(6) Uani 1 1 d . . . . .
H7 H 1.265015 0.591077 0.306120 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0898(4) 0.52878(16) 0.23975(12) 0.0593(7) Uani 1 1 d . . . . .
H8 H 1.167189 0.539287 0.207057 0.071 Uiso 1 1 calc R U . . .
N9 N 0.8256(3) 0.44462(13) 0.17542(10) 0.0588(6) Uani 1 1 d . . . . .
H9 H 0.874(3) 0.4480(15) 0.1383(12) 0.071 Uiso 1 1 d . U . . .
C10 C 0.6556(3) 0.40073(15) 0.18885(11) 0.0527(6) Uani 1 1 d . . . . .
C11 C 0.6315(3) 0.41191(14) 0.25267(10) 0.0463(5) Uani 1 1 d . . . . .
C12 C 0.7970(3) 0.46482(14) 0.27892(10) 0.0457(5) Uani 1 1 d . . . . .
C13 C 0.9148(3) 0.48197(15) 0.22998(11) 0.0497(6) Uani 1 1 d . . . . .
C14 C 0.1778(3) 0.26696(14) 0.26491(12) 0.0510(6) Uani 1 1 d . . . . .
C15 C 0.1856(3) 0.23505(16) 0.32549(12) 0.0576(6) Uani 1 1 d D . . . .
H15 H 0.298552 0.245182 0.352350 0.069 Uiso 0.101(3) 1 calc R U P A 2
C16 C 0.0314(4) 0.18882(17) 0.34716(13) 0.0652(7) Uani 1 1 d D . . . .
C17 C -0.1362(4) 0.17169(18) 0.31097(15) 0.0731(8) Uani 1 1 d . . . . .
H17 H -0.239671 0.140771 0.326775 0.088 Uiso 1 1 calc R U . . .
C18 C -0.1501(4) 0.20089(18) 0.25050(15) 0.0725(8) Uani 1 1 d . . . . .
H18 H -0.263435 0.189011 0.224220 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0033(4) 0.24799(16) 0.22816(13) 0.0616(7) Uani 1 1 d D . . . .
H19 H -0.009386 0.267694 0.186811 0.074 Uiso 0.899(3) 1 d R U P A 1
C20 C 1.0928(3) 0.58285(16) 0.41183(11) 0.0550(6) Uani 1 1 d . . . . .
C21 C 1.2849(4) 0.58795(19) 0.43742(13) 0.0724(8) Uani 1 1 d D . . . .
H21 H 1.383634 0.564420 0.415051 0.087 Uiso 0.101(3) 1 calc R U P A 2
C22 C 1.3358(4) 0.6265(2) 0.49477(15) 0.0851(9) Uani 1 1 d D . . . .
C23 C 1.2006(5) 0.6602(2) 0.52999(14) 0.0857(9) Uani 1 1 d . . . . .
H23 H 1.237579 0.686265 0.568821 0.103 Uiso 1 1 calc R U . . .
C24 C 1.0063(5) 0.6552(2) 0.50713(14) 0.0893(9) Uani 1 1 d . . . . .
H24 H 0.909006 0.677114 0.530749 0.107 Uiso 1 1 calc R U . . .
C25 C 0.9563(4) 0.6178(2) 0.44939(13) 0.0723(8) Uani 1 1 d D . . . .
H25 H 0.823719 0.615438 0.434715 0.087 Uiso 0.899(3) 1 d R U P A 1
N31 N 0.951(5) 0.468(2) 0.0536(12) 0.073(7) Uani 0.5 1 d . . P C -1
C31 C 0.9199(13) 0.5769(5) 0.0442(3) 0.091(2) Uani 0.5 1 d . . P C -1
H31A H 0.782923 0.591833 0.047814 0.110 Uiso 0.5 1 calc R U P C -1
H31B H 0.998971 0.608821 0.077219 0.110 Uiso 0.5 1 calc R U P C -1
C32 C 0.9770(14) 0.6097(5) -0.0194(3) 0.094(2) Uani 0.5 1 d . . P C -1
H32A H 1.080787 0.653819 -0.012527 0.112 Uiso 0.5 1 d R U P C -1
H32B H 0.866669 0.637305 -0.043257 0.112 Uiso 0.5 1 d R U P C -1
C33 C 0.8243(13) 0.4344(7) 0.0004(3) 0.099(2) Uani 0.5 1 d . . P C -1
H33A H 0.687978 0.449150 0.005192 0.119 Uiso 0.5 1 d R U P C -1
H33B H 0.837882 0.368661 0.001592 0.119 Uiso 0.5 1 d R U P C -1
C34 C 0.8860(12) 0.4679(6) -0.0634(3) 0.0855(19) Uani 0.5 1 d . . P C -1
H34A H 0.777600 0.501171 -0.084166 0.103 Uiso 0.5 1 d R U P C -1
H34B H 0.916624 0.417982 -0.089686 0.103 Uiso 0.5 1 d R U P C -1
C35 C 1.1507(12) 0.4571(7) 0.0443(3) 0.107(2) Uani 0.5 1 d . . P C -1
H35A H 1.183576 0.392957 0.048363 0.128 Uiso 0.5 1 calc R U P C -1
H35B H 1.229028 0.489295 0.077328 0.128 Uiso 0.5 1 calc R U P C -1
C36 C 1.2098(13) 0.4911(7) -0.0192(4) 0.101(2) Uani 0.5 1 d . . P C -1
H36A H 1.264704 0.442595 -0.041972 0.121 Uiso 0.5 1 d R U P C -1
H36B H 1.306875 0.538197 -0.012082 0.121 Uiso 0.5 1 d R U P C -1
N32 N 1.049(5) 0.521(2) -0.0520(10) 0.079(8) Uani 0.5 1 d . . P C -1
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C2 C1 C10 117.4(2) . . ?
C2 C1 H1 121.3 . . ?
C10 C1 H1 121.3 . . ?
C1 C2 C3 122.8(2) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 C14 122.2(2) . . ?
C2 C3 C14 119.3(2) . . ?
C11 C4 C3 120.6(2) . . ?
C11 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C12 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C12 C5 H5 119.6 . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 C20 120.7(2) . . ?
C7 C6 C20 120.8(2) . . ?
C8 C7 C6 122.1(2) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C13 118.2(2) . . ?
C7 C8 H8 120.9 . . ?
C13 C8 H8 120.9 . . ?
C10 N9 C13 108.66(19) . . ?
C10 N9 H9 127.0(16) . . ?
C13 N9 H9 124.3(16) . . ?
N9 C10 C1 129.2(2) . . ?
N9 C10 C11 109.1(2) . . ?
C1 C10 C11 121.6(2) . . ?
C4 C11 C10 119.0(2) . . ?
C4 C11 C12 134.3(2) . . ?
C10 C11 C12 106.56(19) . . ?
C5 C12 C13 118.8(2) . . ?
C5 C12 C11 134.5(2) . . ?
C13 C12 C11 106.66(19) . . ?
C8 C13 N9 129.3(2) . . ?
C8 C13 C12 121.7(2) . . ?
N9 C13 C12 109.0(2) . . ?
C15 C14 C19 114.9(2) . . ?
C15 C14 C3 122.8(2) . . ?
C19 C14 C3 122.2(2) . . ?
F1 C15 C16 116.2(2) . . ?
F1 C15 C14 122.0(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 F2 119.6(2) . . ?
C17 C16 C15 122.4(3) . . ?
F2 C16 C15 118.1(2) . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 F1B 117.7(7) . . ?
C18 C19 C14 122.7(3) . . ?
F1B C19 C14 118.1(7) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.4 . . ?
C21 C20 C25 114.5(2) . . ?
C21 C20 C6 123.8(2) . . ?
C25 C20 C6 121.6(2) . . ?
F3 C21 C22 117.2(3) . . ?
F3 C21 C20 120.6(2) . . ?
C22 C21 C20 122.2(2) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 F4 119.6(3) . . ?
C23 C22 C21 122.0(3) . . ?
F4 C22 C21 118.4(3) . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 F3B 113.3(8) . . ?
C24 C25 C20 123.4(3) . . ?
F3B C25 C20 119.1(8) . . ?
C24 C25 H25 118.2 . . ?
C20 C25 H25 118.3 . . ?
C35 N31 C33 111.3(17) . . ?
C35 N31 C31 102(2) . . ?
C33 N31 C31 100.1(16) . . ?
C32 C31 N31 112.3(10) . . ?
C32 C31 H31A 109.1 . . ?
N31 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N31 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 N32 104.6(10) . . ?
C31 C32 H32A 108.8 . . ?
N32 C32 H32A 111.6 . . ?
C31 C32 H32B 110.9 . . ?
N32 C32 H32B 111.7 . . ?
H32A C32 H32B 109.1 . . ?
N31 C33 C34 113.4(12) . . ?
N31 C33 H33A 110.2 . . ?
C34 C33 H33A 111.5 . . ?
N31 C33 H33B 105.5 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 108.0 . . ?
N32 C34 C33 107.9(11) . . ?
N32 C34 H34A 111.8 . . ?
C33 C34 H34A 108.0 . . ?
N32 C34 H34B 109.0 . . ?
C33 C34 H34B 111.6 . . ?
H34A C34 H34B 108.5 . . ?
N31 C35 C36 115.3(12) . . ?
N31 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N31 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
N32 C36 C35 107.8(12) . . ?
N32 C36 H36A 108.7 . . ?
C35 C36 H36A 111.0 . . ?
N32 C36 H36B 111.8 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 108.6 . . ?
C36 N32 C34 122(2) . . ?
C36 N32 C32 108.3(18) . . ?
C34 N32 C32 106(2) . . ?
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
F3 C21 1.359(3) . ?
F4 C22 1.352(3) . ?
F3B C25 1.376(8) . ?
F2 C16 1.360(3) . ?
F1 C15 1.361(3) . ?
F1B C19 1.386(8) . ?
C1 C2 1.374(3) . ?
C1 C10 1.389(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 C14 1.490(3) . ?
C4 C11 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 C12 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(3) . ?
C6 C20 1.477(3) . ?
C7 C8 1.370(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.377(3) . ?
C8 H8 0.9300 . ?
N9 C10 1.381(3) . ?
N9 C13 1.382(3) . ?
N9 H9 0.89(2) . ?
C10 C11 1.405(3) . ?
C11 C12 1.441(3) . ?
C12 C13 1.405(3) . ?
C14 C15 1.379(3) . ?
C14 C19 1.394(3) . ?
C15 C16 1.370(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(3) . ?
C17 C18 1.362(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.375(3) . ?
C20 C25 1.387(3) . ?
C21 C22 1.370(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.341(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N31 C35 1.41(3) . ?
N31 C33 1.45(3) . ?
N31 C31 1.62(3) . ?
C31 C32 1.532(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N32 1.58(3) . ?
C32 H32A 0.9602 . ?
C32 H32B 0.9601 . ?
C33 C34 1.550(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9701 . ?
C34 N32 1.36(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C35 C36 1.541(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N32 1.32(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9599 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9 N31 0.89(2) 1.96(3) 2.85(2) 172(2) . yes
N9 H9 N32 0.89(2) 2.02(3) 2.90(2) 168(2) 3_765 yes
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
C10 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C14 -179.4(2) . . . . ?
C2 C3 C4 C11 -1.3(3) . . . . ?
C14 C3 C4 C11 177.96(19) . . . . ?
C12 C5 C6 C7 -1.1(3) . . . . ?
C12 C5 C6 C20 176.4(2) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C20 C6 C7 C8 -176.6(2) . . . . ?
C6 C7 C8 C13 -0.1(4) . . . . ?
C13 N9 C10 C1 -175.0(2) . . . . ?
C13 N9 C10 C11 1.6(3) . . . . ?
C2 C1 C10 N9 175.2(2) . . . . ?
C2 C1 C10 C11 -1.1(3) . . . . ?
C3 C4 C11 C10 1.5(3) . . . . ?
C3 C4 C11 C12 -174.1(2) . . . . ?
N9 C10 C11 C4 -177.15(19) . . . . ?
C1 C10 C11 C4 -0.2(3) . . . . ?
N9 C10 C11 C12 -0.4(2) . . . . ?
C1 C10 C11 C12 176.5(2) . . . . ?
C6 C5 C12 C13 0.5(3) . . . . ?
C6 C5 C12 C11 178.0(2) . . . . ?
C4 C11 C12 C5 -2.6(4) . . . . ?
C10 C11 C12 C5 -178.5(2) . . . . ?
C4 C11 C12 C13 175.1(2) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C7 C8 C13 N9 179.9(2) . . . . ?
C7 C8 C13 C12 -0.6(3) . . . . ?
C10 N9 C13 C8 177.4(2) . . . . ?
C10 N9 C13 C12 -2.2(2) . . . . ?
C5 C12 C13 C8 0.4(3) . . . . ?
C11 C12 C13 C8 -177.8(2) . . . . ?
C5 C12 C13 N9 179.96(19) . . . . ?
C11 C12 C13 N9 1.8(2) . . . . ?
C4 C3 C14 C15 -31.4(3) . . . . ?
C2 C3 C14 C15 147.9(2) . . . . ?
C4 C3 C14 C19 150.4(2) . . . . ?
C2 C3 C14 C19 -30.4(3) . . . . ?
C19 C14 C15 F1 176.6(2) . . . . ?
C3 C14 C15 F1 -1.7(3) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?
C3 C14 C15 C16 -178.7(2) . . . . ?
F1 C15 C16 C17 -177.2(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
F1 C15 C16 F2 2.7(3) . . . . ?
C14 C15 C16 F2 179.9(2) . . . . ?
F2 C16 C17 C18 -179.1(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 F1B 166.2(8) . . . . ?
C17 C18 C19 C14 0.8(4) . . . . ?
C15 C14 C19 C18 0.0(3) . . . . ?
C3 C14 C19 C18 178.3(2) . . . . ?
C15 C14 C19 F1B -165.4(8) . . . . ?
C3 C14 C19 F1B 13.0(9) . . . . ?
C5 C6 C20 C21 144.6(2) . . . . ?
C7 C6 C20 C21 -37.9(4) . . . . ?
C5 C6 C20 C25 -36.1(3) . . . . ?
C7 C6 C20 C25 141.4(2) . . . . ?
C25 C20 C21 F3 178.7(2) . . . . ?
C6 C20 C21 F3 -2.0(4) . . . . ?
C25 C20 C21 C22 -1.5(4) . . . . ?
C6 C20 C21 C22 177.9(3) . . . . ?
F3 C21 C22 C23 -178.9(3) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
F3 C21 C22 F4 0.9(5) . . . . ?
C20 C21 C22 F4 -179.0(3) . . . . ?
F4 C22 C23 C24 -179.7(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 F3B -155.9(12) . . . . ?
C23 C24 C25 C20 0.7(5) . . . . ?
C21 C20 C25 C24 0.5(4) . . . . ?
C6 C20 C25 C24 -178.9(3) . . . . ?
C21 C20 C25 F3B 155.9(12) . . . . ?
C6 C20 C25 F3B -23.5(13) . . . . ?
C35 N31 C31 C32 56(2) . . . . ?
C33 N31 C31 C32 -58.3(19) . . . . ?
N31 C31 C32 N32 -0.5(9) . . . . ?
C35 N31 C33 C34 -47(2) . . . . ?
C31 N31 C33 C34 60.2(17) . . . . ?
N31 C33 C34 N32 0.4(12) . . . . ?
C33 N31 C35 C36 49(2) . . . . ?
C31 N31 C35 C36 -57(2) . . . . ?
N31 C35 C36 N32 -2.0(15) . . . . ?
C35 C36 N32 C34 -55(2) . . . . ?
C35 C36 N32 C32 68(2) . . . . ?
C33 C34 N32 C36 56(2) . . . . ?
C33 C34 N32 C32 -68.5(17) . . . . ?
C31 C32 N32 C36 -64.9(19) . . . . ?
C31 C32 N32 C34 67.2(16) . . . . ?
