#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:44:48 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241971.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_7241971
loop_
_publ_author_name
'Abe, Haruka'
'Kobayashi, Takahiro'
'Hoshino, Norihisa'
'Takeda, Takashi'
'Suzuki, Yasutaka'
'Kawamata, Jun'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Dynamic structural reconstruction of
 (guanidinium+)2(benzene-1,4-disulfonate2−) host crystal by guest
 adsorption
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1149
_journal_page_last               1157
_journal_paper_doi               10.1039/D0CE01616K
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C26 H37 N9 O6 S2'
_chemical_formula_sum            'C26 H37 N9 O6 S2'
_chemical_formula_weight         635.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.052(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.5488(2)
_cell_length_b                   18.0321(6)
_cell_length_c                   11.5759(4)
_cell_measurement_reflns_used    12519
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.82
_cell_volume                     1575.45(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17391
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.819
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             672.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details
;
 Flack x determined using 1346 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.511(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                4340
_reflns_number_total             5566
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0ce01616k2.cif
_cod_data_source_block           201007_G2BDS_PhNH2
_cod_depositor_comments
'Adding full bibliography for 7241968--7241975.cif.'
_cod_database_code               7241971
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.33686(18) 0.33633(7) 1.26833(11) 0.0238(3) Uani 1 1 d . . . . .
S2 S 0.18321(18) 0.67703(7) 1.23827(11) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.1799(5) 0.3079(2) 1.2065(3) 0.0270(10) Uani 1 1 d . . . . .
O4 O 0.0196(5) 0.6895(2) 1.3008(3) 0.0263(9) Uani 1 1 d . . . . .
O14 O 0.3320(5) 0.7166(2) 1.2921(3) 0.0275(10) Uani 1 1 d . . . . .
O35 O 0.1662(5) 0.6941(2) 1.1156(3) 0.0273(10) Uani 1 1 d . . . . .
O48 O 0.3404(5) 0.3137(2) 1.3889(3) 0.0281(10) Uani 1 1 d . . . . .
O65 O 0.5009(5) 0.3201(2) 1.2089(3) 0.0258(9) Uani 1 1 d . . . . .
N5 N 0.4635(6) 0.2814(3) 0.9635(4) 0.0311(12) Uani 1 1 d . . . . .
N6 N -0.0061(6) 0.2665(3) 1.4810(4) 0.0305(12) Uani 1 1 d . . . . .
N7 N -0.1541(6) 0.3113(3) 1.3196(4) 0.0283(11) Uani 1 1 d . . . . .
N9 N -0.2646(7) 0.3711(3) 0.8398(5) 0.0364(13) Uani 1 1 d . . . . .
N10 N -0.3109(6) 0.2662(3) 1.4740(4) 0.0286(12) Uani 1 1 d . . . . .
N15 N 0.3166(6) 0.2328(3) 0.8041(4) 0.0284(12) Uani 1 1 d . . . . .
N21 N 0.1704(7) 0.2451(3) 0.9771(4) 0.0277(11) Uani 1 1 d . . . . .
N30 N -0.1801(7) 0.6359(3) 0.7127(4) 0.0375(14) Uani 1 1 d . . . . .
N42 N 0.2105(8) 0.6479(3) 0.8616(4) 0.0413(14) Uani 1 1 d . . . . .
C8 C 0.3180(8) 0.2535(3) 0.9156(5) 0.0267(13) Uani 1 1 d . . . . .
C11 C 0.3321(8) 0.5491(3) 1.1662(5) 0.0260(13) Uani 1 1 d . . . . .
H11 H 0.375380 0.577765 1.103963 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2142(8) 0.4667(3) 1.3527(5) 0.0248(13) Uani 1 1 d . . . . .
H12 H 0.177200 0.438734 1.417455 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1570(8) 0.2812(3) 1.4243(5) 0.0249(12) Uani 1 1 d . . . . .
C16 C 0.1723(8) 0.5423(3) 1.3442(5) 0.0234(13) Uani 1 1 d . . . . .
H16 H 0.105183 0.565870 1.402362 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1405(8) 0.5185(3) 0.6160(5) 0.0275(13) Uani 1 1 d . . . . .
H17 H -0.070623 0.501292 0.679630 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3707(8) 0.4738(3) 1.1739(5) 0.0258(13) Uani 1 1 d . . . . .
H18 H 0.438683 0.450284 1.116161 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1270(8) 0.4635(4) 1.1128(5) 0.0314(14) Uani 1 1 d . . . . .
H19 H -0.064497 0.451514 1.182287 0.038 Uiso 1 1 calc R U . . .
C20 C -0.3035(8) 0.4976(3) 0.9095(5) 0.0261(13) Uani 1 1 d . . . . .
H20 H -0.365404 0.509471 0.839802 0.031 Uiso 1 1 calc R U . . .
C22 C -0.3384(8) 0.5685(4) 0.4265(5) 0.0329(15) Uani 1 1 d . . . . .
H22 H -0.403695 0.586316 0.361277 0.039 Uiso 1 1 calc R U . . .
C23 C -0.2047(8) 0.5911(3) 0.6152(5) 0.0264(13) Uani 1 1 d . . . . .
C24 C 0.3088(7) 0.4333(3) 1.2672(4) 0.0231(13) Uani 1 1 d . . . . .
C25 C -0.2372(7) 0.4268(3) 0.9256(5) 0.0253(13) Uani 1 1 d . . . . .
C26 C -0.2769(8) 0.4954(4) 0.4286(5) 0.0349(15) Uani 1 1 d . . . . .
H26 H -0.301843 0.462841 0.365873 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2298(8) 0.5818(3) 1.2505(4) 0.0237(12) Uani 1 1 d . . . . .
C28 C -0.1787(9) 0.4712(4) 0.5237(5) 0.0329(15) Uani 1 1 d . . . . .
H28 H -0.136819 0.421499 0.526012 0.039 Uiso 1 1 calc R U . . .
C29 C -0.3038(8) 0.6154(4) 0.5207(5) 0.0302(14) Uani 1 1 d . . . . .
H29 H -0.348962 0.664618 0.519799 0.036 Uiso 1 1 calc R U . . .
C31 C -0.1912(8) 0.5338(4) 1.0968(5) 0.0323(15) Uani 1 1 d . . . . .
H31 H -0.175152 0.570332 1.155128 0.039 Uiso 1 1 calc R U . . .
C32 C -0.2809(8) 0.5510(4) 0.9932(5) 0.0318(14) Uani 1 1 d . . . . .
H32 H -0.325981 0.599607 0.980780 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3293(8) 0.5705(4) 0.7087(5) 0.0331(15) Uani 1 1 d . . . . .
H33 H 0.365323 0.613897 0.668826 0.040 Uiso 1 1 calc R U . . .
C34 C -0.1519(8) 0.4094(3) 1.0286(5) 0.0286(13) Uani 1 1 d . . . . .
H34 H -0.110338 0.360342 1.041988 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2480(8) 0.5771(4) 0.8136(5) 0.0329(14) Uani 1 1 d . . . . .
C37 C 0.3023(8) 0.4374(4) 0.7145(6) 0.0379(16) Uani 1 1 d . . . . .
H37 H 0.320833 0.390131 0.680552 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2180(8) 0.4435(4) 0.8189(6) 0.0345(15) Uani 1 1 d . . . . .
H38 H 0.179078 0.400048 0.857387 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3593(8) 0.5010(4) 0.6602(5) 0.0348(15) Uani 1 1 d . . . . .
H39 H 0.419605 0.497377 0.589052 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1899(8) 0.5122(4) 0.8679(5) 0.0351(16) Uani 1 1 d . . . . .
H40 H 0.130491 0.515637 0.939378 0.042 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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
O48 S1 O65 113.3(2) . . ?
O48 S1 O3 111.8(2) . . ?
O65 S1 O3 112.7(2) . . ?
O48 S1 C24 106.6(2) . . ?
O65 S1 C24 107.4(3) . . ?
O3 S1 C24 104.3(3) . . ?
O35 S2 O4 113.0(2) . . ?
O35 S2 O14 111.4(2) . . ?
O4 S2 O14 111.3(2) . . ?
O35 S2 C27 107.4(2) . . ?
O4 S2 C27 106.3(3) . . ?
O14 S2 C27 107.0(3) . . ?
N5 C8 N21 120.8(5) . . ?
N5 C8 N15 120.1(6) . . ?
N21 C8 N15 119.1(6) . . ?
C27 C11 C18 119.3(6) . . ?
C27 C11 H11 120.4 . . ?
C18 C11 H11 120.4 . . ?
C24 C12 C16 119.8(5) . . ?
C24 C12 H12 120.1 . . ?
C16 C12 H12 120.1 . . ?
N7 C13 N6 120.2(5) . . ?
N7 C13 N10 120.4(5) . . ?
N6 C13 N10 119.5(5) . . ?
C27 C16 C12 119.0(5) . . ?
C27 C16 H16 120.5 . . ?
C12 C16 H16 120.5 . . ?
C28 C17 C23 120.1(6) . . ?
C28 C17 H17 119.9 . . ?
C23 C17 H17 119.9 . . ?
C24 C18 C11 119.3(6) . . ?
C24 C18 H18 120.4 . . ?
C11 C18 H18 120.4 . . ?
C31 C19 C34 120.8(6) . . ?
C31 C19 H19 119.6 . . ?
C34 C19 H19 119.6 . . ?
C32 C20 C25 120.8(5) . . ?
C32 C20 H20 119.6 . . ?
C25 C20 H20 119.6 . . ?
C26 C22 C29 119.9(6) . . ?
C26 C22 H22 120.0 . . ?
C29 C22 H22 120.0 . . ?
C29 C23 C17 119.0(5) . . ?
C29 C23 N30 121.1(6) . . ?
C17 C23 N30 119.7(5) . . ?
C12 C24 C18 121.1(6) . . ?
C12 C24 S1 119.7(4) . . ?
C18 C24 S1 119.0(4) . . ?
C34 C25 C20 119.2(5) . . ?
C34 C25 N9 120.0(5) . . ?
C20 C25 N9 120.7(5) . . ?
C28 C26 C22 118.9(6) . . ?
C28 C26 H26 120.5 . . ?
C22 C26 H26 120.5 . . ?
C16 C27 C11 121.5(6) . . ?
C16 C27 S2 120.2(4) . . ?
C11 C27 S2 118.2(4) . . ?
C26 C28 C17 121.1(6) . . ?
C26 C28 H28 119.5 . . ?
C17 C28 H28 119.5 . . ?
C23 C29 C22 120.9(6) . . ?
C23 C29 H29 119.6 . . ?
C22 C29 H29 119.6 . . ?
C19 C31 C32 119.1(6) . . ?
C19 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C20 C32 C31 119.9(6) . . ?
C20 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C36 C33 C39 120.8(6) . . ?
C36 C33 H33 119.6 . . ?
C39 C33 H33 119.6 . . ?
C25 C34 C19 120.1(6) . . ?
C25 C34 H34 120.0 . . ?
C19 C34 H34 120.0 . . ?
C33 C36 C40 118.2(6) . . ?
C33 C36 N42 121.1(6) . . ?
C40 C36 N42 120.4(6) . . ?
C38 C37 C39 119.0(6) . . ?
C38 C37 H37 120.5 . . ?
C39 C37 H37 120.5 . . ?
C37 C38 C40 120.5(6) . . ?
C37 C38 H38 119.8 . . ?
C40 C38 H38 119.8 . . ?
C37 C39 C33 120.6(6) . . ?
C37 C39 H39 119.7 . . ?
C33 C39 H39 119.7 . . ?
C38 C40 C36 120.8(6) . . ?
C38 C40 H40 119.6 . . ?
C36 C40 H40 119.6 . . ?
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
S1 O48 1.454(4) . ?
S1 O65 1.457(4) . ?
S1 O3 1.465(4) . ?
S1 C24 1.760(6) . ?
S2 O35 1.456(4) . ?
S2 O4 1.460(4) . ?
S2 O14 1.461(4) . ?
S2 C27 1.758(6) . ?
N5 C8 1.321(7) . ?
N6 C13 1.331(7) . ?
N7 C13 1.330(7) . ?
N9 C25 1.425(7) . ?
N10 C13 1.333(7) . ?
N15 C8 1.344(7) . ?
N21 C8 1.342(7) . ?
N30 C23 1.397(7) . ?
N42 C36 1.423(9) . ?
C11 C27 1.387(7) . ?
C11 C18 1.391(8) . ?
C11 H11 0.9500 . ?
C12 C24 1.371(7) . ?
C12 C16 1.403(8) . ?
C12 H12 0.9500 . ?
C16 C27 1.375(7) . ?
C16 H16 0.9500 . ?
C17 C28 1.393(8) . ?
C17 C23 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C24 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C31 1.368(9) . ?
C19 C34 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C32 1.374(8) . ?
C20 C25 1.382(8) . ?
C20 H20 0.9500 . ?
C22 C26 1.398(9) . ?
C22 C29 1.402(8) . ?
C22 H22 0.9500 . ?
C23 C29 1.385(8) . ?
C25 C34 1.381(8) . ?
C26 C28 1.386(9) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.402(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C36 1.376(8) . ?
C33 C39 1.394(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C40 1.402(9) . ?
C37 C38 1.381(9) . ?
C37 C39 1.381(9) . ?
C37 H37 0.9500 . ?
C38 C40 1.382(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
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
C24 C12 C16 C27 -1.0(8) . . . . ?
C27 C11 C18 C24 -1.3(8) . . . . ?
C28 C17 C23 C29 -1.1(9) . . . . ?
C28 C17 C23 N30 174.0(5) . . . . ?
C16 C12 C24 C18 2.7(8) . . . . ?
C16 C12 C24 S1 -171.9(4) . . . . ?
C11 C18 C24 C12 -1.6(9) . . . . ?
C11 C18 C24 S1 173.0(4) . . . . ?
O48 S1 C24 C12 -31.4(5) . . . . ?
O65 S1 C24 C12 -153.2(4) . . . . ?
O3 S1 C24 C12 87.0(5) . . . . ?
O48 S1 C24 C18 153.9(4) . . . . ?
O65 S1 C24 C18 32.2(5) . . . . ?
O3 S1 C24 C18 -87.7(5) . . . . ?
C32 C20 C25 C34 1.9(9) . . . . ?
C32 C20 C25 N9 178.5(5) . . . . ?
C29 C22 C26 C28 -1.4(9) . . . . ?
C12 C16 C27 C11 -1.8(8) . . . . ?
C12 C16 C27 S2 -178.8(4) . . . . ?
C18 C11 C27 C16 3.0(9) . . . . ?
C18 C11 C27 S2 -180.0(4) . . . . ?
O35 S2 C27 C16 -148.8(5) . . . . ?
O4 S2 C27 C16 -27.6(5) . . . . ?
O14 S2 C27 C16 91.5(5) . . . . ?
O35 S2 C27 C11 34.1(5) . . . . ?
O4 S2 C27 C11 155.3(4) . . . . ?
O14 S2 C27 C11 -85.6(5) . . . . ?
C22 C26 C28 C17 -0.3(9) . . . . ?
C23 C17 C28 C26 1.5(9) . . . . ?
C17 C23 C29 C22 -0.6(9) . . . . ?
N30 C23 C29 C22 -175.6(5) . . . . ?
C26 C22 C29 C23 1.8(10) . . . . ?
C34 C19 C31 C32 -0.9(9) . . . . ?
C25 C20 C32 C31 -0.6(9) . . . . ?
C19 C31 C32 C20 0.1(9) . . . . ?
C20 C25 C34 C19 -2.7(9) . . . . ?
N9 C25 C34 C19 -179.3(5) . . . . ?
C31 C19 C34 C25 2.2(9) . . . . ?
C39 C33 C36 C40 -2.5(9) . . . . ?
C39 C33 C36 N42 -177.5(6) . . . . ?
C39 C37 C38 C40 0.5(9) . . . . ?
C38 C37 C39 C33 -1.3(9) . . . . ?
C36 C33 C39 C37 2.3(9) . . . . ?
C37 C38 C40 C36 -0.7(9) . . . . ?
C33 C36 C40 C38 1.7(9) . . . . ?
N42 C36 C40 C38 176.8(6) . . . . ?
