#------------------------------------------------------------------------------
#$Date: 2022-07-29 03:51:23 +0300 (Fri, 29 Jul 2022) $
#$Revision: 276993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245226.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_7245226
loop_
_publ_author_name
'Hossain, Muhammad Saddam'
'Ahmed, Fiaz'
'Karakalos, Stavros G.'
'Smith, Mark D.'
'Pant, Namrata'
'Garashchuk, Sophya'
'Greytak, Andrew B.'
'Docampo, Pablo'
'Shimizu, Linda S.'
_publ_section_title
;
 Structure--property investigations in urea tethered iodinated
 triphenylamines
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D2CP01856J
_journal_year                    2022
_chemical_formula_moiety         'C39 H30 I4 N4 O, 2(C H4 O)'
_chemical_formula_sum            'C41 H30 I4 N4 O3'
_chemical_formula_weight         1134.29
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.327(3)
_cell_angle_beta                 100.187(3)
_cell_angle_gamma                114.405(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4847(12)
_cell_length_b                   9.8569(13)
_cell_length_c                   23.787(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.663
_cell_measurement_theta_min      2.282
_cell_volume                     1981.7(4)
_computing_cell_refinement       'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT+ Ver. 8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 PHOTON-II
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.702
_diffrn_reflns_theta_min         2.282
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1468 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8119.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.00062(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0180P)²+9.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6396
_reflns_number_total             8311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01856j2.cif
_cod_data_source_block           tpa_i2_la
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245226
_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_max   0.939
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 O2-C21 = O1-C1
 1.2 with sigma of 0.01
 O2S-C2S = O1S-C1S = O3S-C3S = C4S-O4S = O5S-C5S = O6S-C6S = O7S-C7S
 1.45 with sigma of 0.01
 N4-C21 \\sim N5-C21 \\sim N1-C1 \\sim N2-C1
 with sigma of 0.01
 N4_$1-C22 \\sim N5-C22 \\sim N1_$2-C2 \\sim N2-C2
 with sigma of 0.01
 N5-C21 \\sim N4-C21 \\sim N2-C1 \\sim N1-C1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 1*[Sof(O1S)+Sof(C1S)]+1*[Sof(O2S)+Sof(C2S)]+1*[Sof(O3S)+Sof(C3S)]=1 with esd
 of 0.001
 1*[Sof(O4S)+Sof(C4S)]+1*[Sof(O5S)+Sof(C5S)]+1*[Sof(O6S)+Sof(C6S)]+1*[Sof(O7S)+
 Sof(C7S)]=1 with esd of 0.001
 Sof(O1S)=Sof(C1S)=FVAR(1)
 Sof(O2S)=Sof(C2S)=FVAR(2)
 Sof(O3S)=Sof(C3S)=FVAR(3)
 Sof(O4S)=Sof(C4S)=FVAR(4)
 Sof(O5S)=Sof(C5S)=FVAR(5)
 Sof(O6S)=Sof(C6S)=FVAR(6)
 Sof(O7S)=Sof(C7S)=FVAR(7)
 Uiso(O1S)=Uiso(C1S)=Uiso(O4S)=Uiso(C4S)=Uiso(O3S)=Uiso(C3S)=Uiso(O6S)=
 Uiso(C6S)=Uiso(O2S)=Uiso(C2S)=Uiso(O5S)=Uiso(C5S)=Uiso(O7S)=Uiso(C7S)=FVAR(8)
 Fixed Sof: O1(0.5) N1(0.5) H1(0.5) N2(0.5) H2(0.5) C1(0.5) H2AA(0.5)
 H2AB(0.5) H2BC(0.5) H2BD(0.5) O2(0.5) N4(0.5) H4A(0.5) N5(0.5) H5A(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5)
5.a Riding coordinates:
 N1(H1), N2(H2), C2(H2AA,H2AB), C2(H2BC,H2BD), N4(H4A), N5(H5A), C22(H22A,
 H22B), C22(H22C,H22D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.48322(4) 0.69566(4) 0.03579(2) 0.02720(10) Uani 1 1 d . . . . .
I2 I -0.63289(4) 0.07003(4) 0.08508(2) 0.02663(10) Uani 1 1 d . . . . .
O1 O 0.6349(9) 0.4926(11) 0.5008(4) 0.045(2) Uani 0.5 1 d D . . . .
N1 N 0.5146(11) 0.6187(12) 0.5365(4) 0.058(4) Uani 0.5 1 d D . . . .
H1 H 0.422720 0.622613 0.538327 0.070 Uiso 0.5 1 d R . . . .
N2 N 0.3706(11) 0.4128(12) 0.4773(4) 0.050(3) Uani 0.5 1 d D . . . .
H2 H 0.289011 0.420644 0.488789 0.060 Uiso 0.5 1 d R . . . .
N3 N 0.0776(5) 0.3553(5) 0.20959(17) 0.0228(9) Uani 1 1 d . . . . .
C1 C 0.5203(11) 0.5166(16) 0.4994(8) 0.030(3) Uani 0.5 1 d D U . . .
C2 C 0.3264(10) 0.2765(9) 0.4359(3) 0.063(2) Uani 1 1 d D . . . .
H2AA H 0.252004 0.186338 0.445980 0.075 Uiso 0.5 1 d R . . A 1
H2AB H 0.421874 0.266488 0.434770 0.075 Uiso 0.5 1 d R . . A 1
H2BC H 0.340114 0.187668 0.430770 0.075 Uiso 0.5 1 d R . . B 2
H2BD H 0.248874 0.257818 0.458970 0.075 Uiso 0.5 1 d R . . B 2
C3 C 0.2619(7) 0.3028(7) 0.3763(2) 0.0364(14) Uani 1 1 d . . . . .
C4 C 0.3369(6) 0.4290(7) 0.3515(2) 0.0296(12) Uani 1 1 d . . . . .
H4 H 0.433292 0.505616 0.372291 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2752(6) 0.4474(6) 0.2969(2) 0.0224(11) Uani 1 1 d . . . . .
H5 H 0.329297 0.536356 0.280377 0.027 Uiso 1 1 calc R . . . .
C6 C 0.1356(6) 0.3379(6) 0.2661(2) 0.0205(10) Uani 1 1 d . . . . .
C7 C 0.0570(6) 0.2115(6) 0.2912(2) 0.0262(11) Uani 1 1 d . . . . .
H7 H -0.040451 0.135499 0.270875 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1205(7) 0.1956(7) 0.3462(2) 0.0345(13) Uani 1 1 d . . . . .
H8 H 0.065019 0.108666 0.363566 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1825(5) 0.4383(6) 0.1744(2) 0.0203(10) Uani 1 1 d . . . . .
C10 C 0.2962(5) 0.3982(5) 0.1616(2) 0.0209(10) Uani 1 1 d . . . . .
H10 H 0.313071 0.319219 0.179190 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3858(5) 0.4728(5) 0.1230(2) 0.0217(11) Uani 1 1 d . . . . .
H11 H 0.466238 0.446960 0.114360 0.026 Uiso 1 1 calc R . . . .
C12 C 0.3576(5) 0.5857(5) 0.0970(2) 0.0210(10) Uani 1 1 d . . . . .
C13 C 0.2465(6) 0.6278(6) 0.1111(2) 0.0279(12) Uani 1 1 d . . . . .
H13 H 0.229488 0.707125 0.093763 0.033 Uiso 1 1 calc R . . . .
C14 C 0.1604(6) 0.5548(6) 0.1500(2) 0.0262(12) Uani 1 1 d . . . . .
H14 H 0.084493 0.584768 0.160441 0.031 Uiso 1 1 calc R . . . .
C15 C -0.0850(5) 0.2862(5) 0.1838(2) 0.0190(10) Uani 1 1 d . . . . .
C16 C -0.1290(6) 0.2252(6) 0.1271(2) 0.0239(11) Uani 1 1 d . . . . .
H16 H -0.050320 0.225645 0.107220 0.029 Uiso 1 1 calc R . . . .
C17 C -0.2848(6) 0.1638(6) 0.0990(2) 0.0233(11) Uani 1 1 d . . . . .
H17 H -0.314085 0.122451 0.059976 0.028 Uiso 1 1 calc R . . . .
C18 C -0.3963(5) 0.1634(5) 0.1279(2) 0.0192(10) Uani 1 1 d . . . . .
C19 C -0.3558(6) 0.2216(5) 0.1845(2) 0.0204(10) Uani 1 1 d . . . . .
H19 H -0.435270 0.219253 0.204383 0.024 Uiso 1 1 calc R . . . .
C20 C -0.1989(5) 0.2835(5) 0.2124(2) 0.0202(10) Uani 1 1 d . . . . .
H20 H -0.170107 0.324291 0.251498 0.024 Uiso 1 1 calc R . . . .
I3 I 0.35990(5) 1.04699(4) 0.29900(2) 0.03742(11) Uani 1 1 d . . . . .
I4 I 0.95206(4) 0.74881(4) 0.00359(2) 0.03320(11) Uani 1 1 d . . . . .
O2 O 1.1339(8) 0.5201(9) 0.4995(4) 0.0385(19) Uani 0.5 1 d D . . . .
N4 N 0.9719(10) 0.5653(10) 0.5457(3) 0.033(2) Uani 0.5 1 d D . . . .
H4A H 0.872598 0.555648 0.543065 0.040 Uiso 0.5 1 d R . . . .
N5 N 0.8690(9) 0.4157(10) 0.4612(3) 0.032(2) Uani 0.5 1 d D . . . .
H5A H 0.771711 0.392926 0.467522 0.039 Uiso 0.5 1 d R . . . .
N6 N 0.8070(5) 0.7594(5) 0.24874(19) 0.0287(10) Uani 1 1 d . . . . .
C21 C 1.000000 0.500000 0.500000 0.0313(18) Uani 1 2 d DS TU P . .
C22 C 0.8922(8) 0.3590(7) 0.4056(2) 0.0401(15) Uani 1 1 d D . . . .
H22A H 0.813357 0.259868 0.392906 0.048 Uiso 0.5 1 d R . . C 1
H22B H 0.994417 0.360058 0.408046 0.048 Uiso 0.5 1 d R . . C 1
H22C H 0.919677 0.289728 0.386966 0.048 Uiso 0.5 1 d R . . D 2
H22D H 0.794087 0.304278 0.416926 0.048 Uiso 0.5 1 d R . . D 2
C23 C 0.8696(6) 0.4608(6) 0.3616(2) 0.0257(11) Uani 1 1 d . . . . .
C24 C 0.7223(6) 0.4549(6) 0.3424(2) 0.0297(12) Uani 1 1 d . . . . .
H24 H 0.634306 0.383968 0.355535 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7006(6) 0.5502(6) 0.3046(2) 0.0321(13) Uani 1 1 d . . . . .
H25 H 0.597578 0.544597 0.291497 0.039 Uiso 1 1 calc R . . . .
C26 C 0.8266(6) 0.6541(5) 0.2853(2) 0.0228(11) Uani 1 1 d . . . . .
C27 C 0.9750(6) 0.6569(6) 0.3034(2) 0.0246(11) Uani 1 1 d . . . . .
H27 H 1.062907 0.725742 0.289596 0.029 Uiso 1 1 calc R . . . .
C28 C 0.9947(6) 0.5610(6) 0.3409(2) 0.0264(12) Uani 1 1 d . . . . .
H28 H 1.096766 0.563485 0.352995 0.032 Uiso 1 1 calc R . . . .
C29 C 0.7058(6) 0.8239(6) 0.2593(2) 0.0250(11) Uani 1 1 d . . . . .
C30 C 0.7150(7) 0.8774(7) 0.3146(2) 0.0340(13) Uani 1 1 d . . . . .
H30 H 0.790660 0.870781 0.345085 0.041 Uiso 1 1 calc R . . . .
C31 C 0.6174(6) 0.9398(6) 0.3263(2) 0.0329(13) Uani 1 1 d . . . . .
H31 H 0.625529 0.976292 0.364568 0.039 Uiso 1 1 calc R . . . .
C32 C 0.5078(6) 0.9494(6) 0.2825(2) 0.0288(12) Uani 1 1 d . . . . .
C33 C 0.4971(7) 0.8969(6) 0.2274(2) 0.0306(13) Uani 1 1 d . . . . .
H33 H 0.420773 0.903207 0.197030 0.037 Uiso 1 1 calc R . . . .
C34 C 0.5969(7) 0.8346(6) 0.2156(2) 0.0297(12) Uani 1 1 d . . . . .
H34 H 0.589866 0.799406 0.177258 0.036 Uiso 1 1 calc R . . . .
C35 C 0.8406(6) 0.7556(6) 0.1932(2) 0.0246(11) Uani 1 1 d . . . . .
C36 C 0.9124(7) 0.8879(6) 0.1701(3) 0.0379(15) Uani 1 1 d . . . . .
H36 H 0.939956 0.980865 0.191617 0.045 Uiso 1 1 calc R . . . .
C37 C 0.9439(7) 0.8853(6) 0.1163(2) 0.0375(14) Uani 1 1 d . . . . .
H37 H 0.991717 0.976466 0.100060 0.045 Uiso 1 1 calc R . . . .
C38 C 0.9066(6) 0.7522(6) 0.0860(2) 0.0235(11) Uani 1 1 d . . . . .
C39 C 0.8362(5) 0.6213(6) 0.1081(2) 0.0221(11) Uani 1 1 d . . . . .
H39 H 0.809279 0.528677 0.086484 0.027 Uiso 1 1 calc R . . . .
C40 C 0.8041(6) 0.6234(6) 0.1619(2) 0.0226(11) Uani 1 1 d . . . . .
H40 H 0.755822 0.531682 0.177731 0.027 Uiso 1 1 calc R . . . .
O1S O 0.3496(16) 0.8064(15) 0.4958(5) 0.0793(19) Uiso 0.460(9) 1 d D . . E 1
C1S C 0.394(3) 0.823(3) 0.4401(7) 0.0793(19) Uiso 0.460(9) 1 d D . . E 1
O4S O 0.927(3) 0.947(3) 0.4424(11) 0.0793(19) Uiso 0.260(11) 1 d D . . F 1
C4S C 0.897(5) 0.791(3) 0.4472(17) 0.0793(19) Uiso 0.260(11) 1 d D . . F 1
O3S O 0.563(3) 0.951(3) 0.4625(9) 0.0793(19) Uiso 0.270(7) 1 d D . . G 3
C3S C 0.728(3) 1.038(4) 0.4887(14) 0.0793(19) Uiso 0.270(7) 1 d D . . G 3
O6S O 0.987(3) 0.832(2) 0.4504(8) 0.0793(19) Uiso 0.378(15) 1 d D . . H 3
C6S C 1.104(3) 0.929(3) 0.5002(10) 0.0793(19) Uiso 0.378(15) 1 d D . . H 3
O2S O 0.471(3) 0.812(3) 0.4437(10) 0.0793(19) Uiso 0.271(9) 1 d D . . I 2
C2S C 0.338(4) 0.846(4) 0.4475(16) 0.0793(19) Uiso 0.271(9) 1 d D . . I 2
O5S O 1.073(5) 0.853(4) 0.4465(14) 0.0793(19) Uiso 0.198(12) 1 d D . . J 2
C5S C 0.965(6) 0.902(7) 0.468(2) 0.0793(19) Uiso 0.198(12) 1 d D . . J 2
O7S O 1.142(5) 0.949(5) 0.4903(18) 0.0793(19) Uiso 0.164(13) 1 d D . . K 4
C7S C 1.019(7) 0.943(8) 0.443(2) 0.0793(19) Uiso 0.164(13) 1 d D . . K 4
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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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
C1 N1 H1 120.9 . . ?
C1 N2 H2 119.4 . . ?
C1 N2 C2 125.7(9) . . ?
C2 N2 H2 114.9 . . ?
C6 N3 C9 120.8(4) . . ?
C6 N3 C15 122.5(4) . . ?
C15 N3 C9 116.6(4) . . ?
O1 C1 N1 123.4(11) . . ?
O1 C1 N2 123.1(10) . . ?
N1 C1 N2 109.1(10) . . ?
N1 C2 H2BC 101.1 2_666 . ?
N1 C2 H2BD 114.8 2_666 . ?
N1 C2 C3 117.3(7) 2_666 . ?
N2 C2 H2AA 114.4 . . ?
N2 C2 H2AB 106.8 . . ?
N2 C2 H2BC 143.8 . . ?
N2 C2 H2BD 69.7 . . ?
N2 C2 C3 109.4(6) . . ?
H2AA C2 H2AB 109.0 . . ?
H2BC C2 H2BD 107.7 . . ?
C3 C2 H2AA 109.1 . . ?
C3 C2 H2AB 107.8 . . ?
C3 C2 H2BC 105.3 . . ?
C3 C2 H2BD 109.4 . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 C8 118.5(5) . . ?
C8 C3 C2 118.6(6) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 N3 119.8(4) . . ?
C7 C6 N3 121.2(4) . . ?
C7 C6 C5 119.0(5) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 C7 121.4(6) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 N3 121.4(4) . . ?
C10 C9 C14 120.3(5) . . ?
C14 C9 N3 118.2(4) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 I1 120.8(4) . . ?
C13 C12 I1 118.5(4) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 N3 118.7(4) . . ?
C20 C15 N3 122.0(4) . . ?
C20 C15 C16 119.2(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 I2 118.8(4) . . ?
C17 C18 C19 121.2(4) . . ?
C19 C18 I2 120.0(4) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.0(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 N4 C22 116.5(6) . 2_766 ?
C22 N4 H4A 127.3 2_766 . ?
H5A N5 H22D 85.1 . . ?
C21 N5 H5A 122.3 . . ?
C21 N5 C22 116.7(6) . . ?
C21 N5 H22D 149.3 . . ?
C22 N5 H5A 121.0 . . ?
C22 N5 H22D 38.4 . . ?
C29 N6 C26 118.4(4) . . ?
C29 N6 C35 119.6(4) . . ?
C35 N6 C26 118.1(4) . . ?
O2 C21 N4 118.6(5) . . ?
O2 C21 N5 127.6(5) . . ?
N5 C21 N4 113.8(5) . . ?
N4 C22 H22A 137.4 2_766 . ?
N4 C22 H22B 55.3 2_766 . ?
N4 C22 H22C 103.6 2_766 . ?
N4 C22 H22D 114.1 2_766 . ?
N4 C22 C23 114.6(6) 2_766 . ?
N5 C22 H22A 110.4 . . ?
N5 C22 H22B 113.7 . . ?
N5 C22 H22C 146.7 . . ?
N5 C22 H22D 62.5 . . ?
N5 C22 C23 106.3(5) . . ?
H22A C22 H22B 109.0 . . ?
H22C C22 H22D 108.3 . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 H22C 106.9 . . ?
C23 C22 H22D 108.8 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 C28 118.9(5) . . ?
C28 C23 C22 121.4(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 N6 121.1(5) . . ?
C25 C26 C27 118.7(5) . . ?
C27 C26 N6 120.2(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.2(5) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 N6 119.9(5) . . ?
C34 C29 N6 121.1(5) . . ?
C34 C29 C30 119.0(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 I3 120.5(4) . . ?
C31 C32 C33 119.8(5) . . ?
C33 C32 I3 119.7(4) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.0(5) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 N6 119.5(5) . . ?
C40 C35 N6 121.5(5) . . ?
C40 C35 C36 119.0(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 I4 119.7(4) . . ?
C39 C38 I4 119.4(4) . . ?
C39 C38 C37 120.8(5) . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 120.8(5) . . ?
C35 C40 H40 119.6 . . ?
C39 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
I1 C12 2.082(5) . ?
I2 C18 2.089(5) . ?
O1 N1 1.493(12) 2_666 ?
O1 N2 1.082(11) 2_666 ?
O1 H2 0.854(14) 2_666 ?
O1 C1 1.200(9) . ?
O1 C1 1.436(15) 2_666 ?
N1 H1 0.8964 . ?
N1 N2 1.339(13) 2_666 ?
N1 C1 1.450(17) 2_666 ?
N1 C1 1.348(9) . ?
N1 C2 1.450(9) 2_666 ?
N2 H2 0.8957 . ?
N2 C1 1.360(9) . ?
N2 C1 1.023(16) 2_666 ?
N2 C2 1.510(9) . ?
N3 C6 1.402(6) . ?
N3 C9 1.419(6) . ?
N3 C15 1.413(6) . ?
C1 C1 0.39(3) 2_666 ?
C2 H2AA 0.9472 . ?
C2 H2AB 0.9556 . ?
C2 H2BC 0.9454 . ?
C2 H2BD 0.9547 . ?
C2 C3 1.513(8) . ?
C3 C4 1.360(8) . ?
C3 C8 1.372(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(7) . ?
C6 C7 1.375(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(7) . ?
C9 C14 1.372(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(7) . ?
C12 C13 1.369(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C15 C20 1.368(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(7) . ?
C18 C19 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9500 . ?
I3 C32 2.083(5) . ?
I4 C38 2.082(5) . ?
O2 C21 1.204(6) . ?
N4 H4A 0.8974 . ?
N4 C21 1.371(7) . ?
N4 C22 1.481(8) 2_766 ?
N5 H5A 0.8970 . ?
N5 C21 1.339(7) . ?
N5 C22 1.509(8) . ?
N6 C26 1.418(6) . ?
N6 C29 1.404(7) . ?
N6 C35 1.416(7) . ?
C22 H22A 0.9530 . ?
C22 H22B 0.9564 . ?
C22 H22C 0.9511 . ?
C22 H22D 0.9540 . ?
C22 C23 1.516(8) . ?
C23 C24 1.367(7) . ?
C23 C28 1.373(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(7) . ?
C26 C27 1.386(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(8) . ?
C29 C34 1.369(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.365(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(8) . ?
C32 C33 1.370(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(7) . ?
C35 C40 1.364(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.360(8) . ?
C38 C39 1.354(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(7) . ?
C40 H40 0.9500 . ?
O1S C1S 1.451(10) . ?
O4S C4S 1.448(10) . ?
O3S C3S 1.449(10) . ?
O6S C6S 1.464(10) . ?
O2S C2S 1.447(10) . ?
O5S C5S 1.454(10) . ?
O7S C7S 1.455(10) . ?
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
N1 H1 O2 0.90 2.48 3.271(12) 147.2 1_455 yes
N2 H2 O2 0.90 2.12 2.965(11) 156.5 1_455 yes
N4 H4A O1 0.90 2.12 2.956(11) 154.8 . yes
N5 H5A O1 0.90 2.16 2.914(12) 141.5 . 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
I1 C12 C13 C14 178.4(4) . . . . ?
I2 C18 C19 C20 -179.8(3) . . . . ?
O1 N1 C1 O1 -167(2) 2_666 . . . ?
O1 N1 C1 N1 -35(5) 2_666 . . 2_666 ?
O1 N1 C1 N2 -10.1(11) 2_666 . . . ?
O1 N1 C1 N2 179.9(18) 2_666 . . 2_666 ?
O1 N1 C1 C1 -35(5) 2_666 . . 2_666 ?
O1 N2 C1 O1 170(2) 2_666 . . . ?
O1 N2 C1 N1 -174.9(13) 2_666 . . 2_666 ?
O1 N2 C1 N1 12.9(14) 2_666 . . . ?
O1 N2 C1 N2 79(6) 2_666 . . 2_666 ?
O1 N2 C1 C1 79(6) 2_666 . . 2_666 ?
O1 N2 C2 N1 154(4) 2_666 . . 2_666 ?
O1 N2 C2 C3 44(4) 2_666 . . . ?
N1 O1 C1 O1 45(6) 2_666 . . 2_666 ?
N1 O1 C1 N1 168(2) 2_666 . . . ?
N1 O1 C1 N2 -178.2(17) 2_666 . . 2_666 ?
N1 O1 C1 N2 13.6(15) 2_666 . . . ?
N1 O1 C1 C1 45(6) 2_666 . . 2_666 ?
N1 N2 C1 O1 -15.1(17) 2_666 . . . ?
N1 N2 C1 O1 174.9(13) 2_666 . . 2_666 ?
N1 N2 C1 N1 -172.3(18) 2_666 . . . ?
N1 N2 C1 N2 -106(7) 2_666 . . 2_666 ?
N1 N2 C1 C1 -106(7) 2_666 . . 2_666 ?
N1 N2 C2 C3 -110.1(8) 2_666 . . . ?
N1 C2 C3 C4 -9.1(10) 2_666 . . . ?
N1 C2 C3 C8 171.8(7) 2_666 . . . ?
N2 O1 C1 O1 -137(7) 2_666 . . 2_666 ?
N2 O1 C1 N1 -14.2(15) 2_666 . . . ?
N2 O1 C1 N1 178.2(17) 2_666 . . 2_666 ?
N2 O1 C1 N2 -168(3) 2_666 . . . ?
N2 O1 C1 C1 -137(7) 2_666 . . 2_666 ?
N2 N1 C1 O1 -179.9(18) 2_666 . . 2_666 ?
N2 N1 C1 O1 13.0(13) 2_666 . . . ?
N2 N1 C1 N1 145(7) 2_666 . . 2_666 ?
N2 N1 C1 N2 170(2) 2_666 . . . ?
N2 N1 C1 C1 145(7) 2_666 . . 2_666 ?
N2 C2 C3 C4 49.3(9) . . . . ?
N2 C2 C3 C8 -129.7(7) . . . . ?
N3 C6 C7 C8 177.6(5) . . . . ?
N3 C9 C10 C11 173.9(4) . . . . ?
N3 C9 C14 C13 -172.9(5) . . . . ?
N3 C15 C16 C17 -176.5(5) . . . . ?
N3 C15 C20 C19 176.6(4) . . . . ?
C1 O1 C1 O1 -0.01(2) 2_666 . . 2_666 ?
C1 O1 C1 N1 123(8) 2_666 . . . ?
C1 O1 C1 N1 -45(6) 2_666 . . 2_666 ?
C1 O1 C1 N2 137(7) 2_666 . . 2_666 ?
C1 O1 C1 N2 -31(5) 2_666 . . . ?
C1 N1 C1 O1 -132(8) 2_666 . . . ?
C1 N1 C1 O1 35(5) 2_666 . . 2_666 ?
C1 N1 C1 N1 0.00(3) 2_666 . . 2_666 ?
C1 N1 C1 N2 25(5) 2_666 . . . ?
C1 N1 C1 N2 -145(7) 2_666 . . 2_666 ?
C1 N2 C1 O1 -79(6) 2_666 . . 2_666 ?
C1 N2 C1 O1 91(7) 2_666 . . . ?
C1 N2 C1 N1 -67(6) 2_666 . . . ?
C1 N2 C1 N1 106(7) 2_666 . . 2_666 ?
C1 N2 C1 N2 0.02(7) 2_666 . . 2_666 ?
C1 N2 C2 N1 5.5(14) . . . 2_666 ?
C1 N2 C2 N1 -7(2) 2_666 . . 2_666 ?
C1 N2 C2 C3 -117(2) 2_666 . . . ?
C1 N2 C2 C3 -104.6(15) . . . . ?
C2 N1 C1 O1 18(3) 2_666 . . . ?
C2 N1 C1 O1 -174.5(10) 2_666 . . 2_666 ?
C2 N1 C1 N1 151(6) 2_666 . . 2_666 ?
C2 N1 C1 N2 5.3(16) 2_666 . . 2_666 ?
C2 N1 C1 N2 175.4(12) 2_666 . . . ?
C2 N1 C1 C1 151(6) 2_666 . . 2_666 ?
C2 N2 C1 O1 169.6(14) . . . 2_666 ?
C2 N2 C1 O1 -20(3) . . . . ?
C2 N2 C1 N1 -5.3(14) . . . 2_666 ?
C2 N2 C1 N1 -177.5(11) . . . . ?
C2 N2 C1 N2 -111(6) . . . 2_666 ?
C2 N2 C1 C1 -111(6) . . . 2_666 ?
C2 C3 C4 C5 179.1(5) . . . . ?
C2 C3 C8 C7 -178.6(5) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C3 C8 C7 2.3(9) . . . . ?
C4 C5 C6 N3 -177.3(5) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 N3 C9 C10 59.5(7) . . . . ?
C6 N3 C9 C14 -124.9(5) . . . . ?
C6 N3 C15 C16 -139.4(5) . . . . ?
C6 N3 C15 C20 43.4(7) . . . . ?
C6 C7 C8 C3 -0.8(8) . . . . ?
C8 C3 C4 C5 -1.9(8) . . . . ?
C9 N3 C6 C5 29.5(7) . . . . ?
C9 N3 C6 C7 -149.2(5) . . . . ?
C9 N3 C15 C16 37.5(6) . . . . ?
C9 N3 C15 C20 -139.8(5) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C9 C14 C13 2.8(8) . . . . ?
C10 C11 C12 I1 -177.3(3) . . . . ?
C10 C11 C12 C13 2.7(7) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C13 C14 C9 -1.2(8) . . . . ?
C14 C9 C10 C11 -1.6(7) . . . . ?
C15 N3 C6 C5 -153.7(5) . . . . ?
C15 N3 C6 C7 27.6(7) . . . . ?
C15 N3 C9 C10 -117.4(5) . . . . ?
C15 N3 C9 C14 58.2(6) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
C16 C17 C18 I2 -180.0(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C19 C20 C15 -0.2(7) . . . . ?
C20 C15 C16 C17 0.8(7) . . . . ?
I3 C32 C33 C34 178.6(4) . . . . ?
I4 C38 C39 C40 -179.0(3) . . . . ?
O2 N4 C21 O2 180.002(7) 2_766 . . . ?
O2 N4 C21 N5 178.2(8) 2_766 . . 2_766 ?
O2 N4 C21 N5 -1.8(8) 2_766 . . . ?
O2 N5 C21 O2 179.998(7) 2_766 . . . ?
O2 N5 C21 N4 -178.0(8) 2_766 . . 2_766 ?
O2 N5 C21 N4 2.0(8) 2_766 . . . ?
O2 N5 C22 N4 65(4) 2_766 . . 2_766 ?
O2 N5 C22 C23 -44(5) 2_766 . . . ?
N4 O2 C21 N4 180.000(5) 2_766 . . . ?
N4 O2 C21 N5 -177.9(9) 2_766 . . 2_766 ?
N4 O2 C21 N5 2.1(9) 2_766 . . . ?
N4 N5 C21 O2 178.0(8) 2_766 . . 2_766 ?
N4 N5 C21 O2 -2.0(8) 2_766 . . . ?
N4 N5 C21 N4 180.000(5) 2_766 . . . ?
N4 N5 C22 C23 -109.3(6) 2_766 . . . ?
N4 C22 C23 C24 -133.0(6) 2_766 . . . ?
N4 C22 C23 C28 46.0(7) 2_766 . . . ?
N5 O2 C21 N4 177.9(9) 2_766 . . 2_766 ?
N5 O2 C21 N4 -2.1(9) 2_766 . . . ?
N5 O2 C21 N5 180.001(4) 2_766 . . . ?
N5 N4 C21 O2 -178.2(8) 2_766 . . 2_766 ?
N5 N4 C21 O2 1.8(8) 2_766 . . . ?
N5 N4 C21 N5 180.000(6) 2_766 . . . ?
N5 C22 C23 C24 -69.8(7) . . . . ?
N5 C22 C23 C28 109.2(6) . . . . ?
N6 C26 C27 C28 176.5(5) . . . . ?
N6 C29 C30 C31 -179.6(5) . . . . ?
N6 C29 C34 C33 179.1(5) . . . . ?
N6 C35 C36 C37 -179.3(5) . . . . ?
N6 C35 C40 C39 179.5(4) . . . . ?
C21 N5 C22 N4 8.6(6) . . . 2_766 ?
C21 N5 C22 C23 -100.7(7) . . . . ?
C22 N4 C21 O2 172.9(10) 2_766 . . 2_766 ?
C22 N4 C21 O2 -7.1(10) 2_766 . . . ?
C22 N4 C21 N5 171.1(7) 2_766 . . . ?
C22 N4 C21 N5 -8.9(7) 2_766 . . 2_766 ?
C22 N5 C21 O2 169.2(11) . . . 2_766 ?
C22 N5 C21 O2 -10.8(11) . . . . ?
C22 N5 C21 N4 171.2(7) . . . . ?
C22 N5 C21 N4 -8.8(7) . . . 2_766 ?
C22 C23 C24 C25 177.2(5) . . . . ?
C22 C23 C28 C27 -176.9(5) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C23 C28 C27 2.1(8) . . . . ?
C24 C25 C26 N6 -176.2(5) . . . . ?
C24 C25 C26 C27 2.2(8) . . . . ?
C25 C26 C27 C28 -2.0(8) . . . . ?
C26 N6 C29 C30 46.0(7) . . . . ?
C26 N6 C29 C34 -133.9(5) . . . . ?
C26 N6 C35 C36 -142.2(5) . . . . ?
C26 N6 C35 C40 37.5(7) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
C28 C23 C24 C25 -1.9(8) . . . . ?
C29 N6 C26 C25 39.5(7) . . . . ?
C29 N6 C26 C27 -138.9(5) . . . . ?
C29 N6 C35 C36 60.4(7) . . . . ?
C29 N6 C35 C40 -119.9(5) . . . . ?
C29 C30 C31 C32 0.1(9) . . . . ?
C30 C29 C34 C33 -0.8(8) . . . . ?
C30 C31 C32 I3 -179.1(4) . . . . ?
C30 C31 C32 C33 -0.2(8) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C32 C33 C34 C29 0.7(8) . . . . ?
C34 C29 C30 C31 0.3(9) . . . . ?
C35 N6 C26 C25 -118.2(6) . . . . ?
C35 N6 C26 C27 63.4(6) . . . . ?
C35 N6 C29 C30 -156.7(5) . . . . ?
C35 N6 C29 C34 23.4(7) . . . . ?
C35 C36 C37 C38 -1.1(10) . . . . ?
C36 C35 C40 C39 -0.8(8) . . . . ?
C36 C37 C38 I4 179.2(5) . . . . ?
C36 C37 C38 C39 1.0(9) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 C35 0.7(7) . . . . ?
C40 C35 C36 C37 1.0(9) . . . . ?
