#------------------------------------------------------------------------------
#$Date: 2022-07-29 03:51:23 +0300 (Fri, 29 Jul 2022) $
#$Revision: 276993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245228.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_7245228
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, 0.72(C4 H8 O2)'
_chemical_formula_sum            'C41.89 H35.78 I4 N4 O2.45'
_chemical_formula_weight         1141.92
_chemical_properties_physical    Light-sensitive
_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             2019-01-09
_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                92.092(2)
_cell_angle_beta                 100.214(2)
_cell_angle_gamma                114.586(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5202(4)
_cell_length_b                   10.0356(4)
_cell_length_c                   23.9703(9)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.360
_cell_measurement_theta_min      2.309
_cell_volume                     2033.89(15)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.399
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.249
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7998.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       needle
_exptl_crystal_F_000             1093
_exptl_crystal_preparation       'Conductive, Persistent radical'
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00083(9)
_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   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0362
_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)+9.7083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7239
_reflns_number_total             8313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp01856j2.cif
_cod_data_source_block           tpa_a
_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_original_cell_volume        2033.89(14)
_cod_database_code               7245228
_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   0.940
_shelx_estimated_absorpt_t_min   0.418
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C21 = O1-C1
 1.2 with sigma of 0.01
 O71-C72 = O51-C52 = O61-C62
 1.21 with sigma of 0.015
 C72-C71 = C52-C51 = C62-C61
 1.478 with sigma of 0.015
 O72-C72 = O62-C62 = O52-C52
 1.324 with sigma of 0.015
 O62-C63 = O52-C53 = O72-C73
 1.456 with sigma of 0.015
 C54-C53 = C74-C73 = C64-C63
 1.456 with sigma of 0.015
 O71-C71 = C51-O51 = C61-O61
 2.39 with sigma of 0.02
 O72-C71 = C51-O52 = C61-O62
 2.33 with sigma of 0.02
 O72-C74 = O52-C54 = O62-C64
 2.37 with sigma of 0.02
 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
 Sof(O51)=Sof(O52)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(O61)=Sof(O62)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(2)
 Sof(O71)=Sof(O72)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(3)
 Uiso(O51)=Uiso(O52)=Uiso(C51)=Uiso(C52)=Uiso(C53)=Uiso(C54)=Uiso(O61)=
 Uiso(O62)=Uiso(C61)=Uiso(C62)=Uiso(C63)=Uiso(C64)=Uiso(O71)=Uiso(O72)=
 Uiso(C71)=Uiso(C72)=Uiso(C73)=Uiso(C74)=FVAR(4)
 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)
 C21(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 Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C63(H63A,H63B), C73(H73A,H73B)
5.c 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)
5.d Idealised Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C64(H64A,H64B,
 H64C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C)
;
_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 0.48432(4) 0.69737(4) 0.03630(2) 0.02601(9) Uani 1 1 d . . . . .
I2 I -0.63387(4) 0.07123(4) 0.08449(2) 0.02508(9) Uani 1 1 d . . . . .
O1 O 0.6366(8) 0.4874(8) 0.4959(3) 0.0242(15) Uani 0.5 1 d D . P . .
N1 N 0.5177(9) 0.6124(9) 0.5335(3) 0.030(2) Uani 0.5 1 d D . P . .
H1 H 0.425771 0.616329 0.535228 0.036 Uiso 0.5 1 d R . P . .
N2 N 0.3688(10) 0.3961(9) 0.4767(3) 0.0256(19) Uani 0.5 1 d D . P . .
H2 H 0.287220 0.403924 0.488188 0.031 Uiso 0.5 1 d R . P . .
N3 N 0.0814(5) 0.3620(5) 0.21065(17) 0.0228(9) Uani 1 1 d . . . . .
C1 C 0.5177(11) 0.499(2) 0.5004(12) 0.019(2) Uani 0.5 1 d D U P . .
C2 C 0.3347(6) 0.2739(6) 0.4340(2) 0.0266(11) Uani 1 1 d D . . . .
H2AA H 0.260316 0.183699 0.444116 0.032 Uiso 0.5 1 d R . P A 1
H2AB H 0.430186 0.263839 0.432916 0.032 Uiso 0.5 1 d R . P A 1
H2BC H 0.348426 0.185029 0.428906 0.032 Uiso 0.5 1 d R . P B 2
H2BD H 0.257186 0.255169 0.457096 0.032 Uiso 0.5 1 d R . P B 2
C3 C 0.2667(6) 0.3011(6) 0.3760(2) 0.0205(10) Uani 1 1 d . . . . .
C4 C 0.3444(6) 0.4283(6) 0.3523(2) 0.0227(11) Uani 1 1 d . . . . .
H4 H 0.442148 0.502201 0.373363 0.027 Uiso 1 1 calc R . . . .
C5 C 0.2822(6) 0.4499(5) 0.2983(2) 0.0207(10) Uani 1 1 d . . . . .
H5 H 0.336684 0.538857 0.283192 0.025 Uiso 1 1 calc R . . . .
C6 C 0.1409(5) 0.3425(5) 0.26638(19) 0.0178(10) Uani 1 1 d . . . . .
C7 C 0.0594(6) 0.2159(5) 0.2907(2) 0.0192(10) Uani 1 1 d . . . . .
H7 H -0.039701 0.142866 0.270150 0.023 Uiso 1 1 calc R . . . .
C8 C 0.1233(6) 0.1967(5) 0.3449(2) 0.0209(10) Uani 1 1 d . . . . .
H8 H 0.067164 0.109950 0.360941 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1877(5) 0.4444(5) 0.17587(19) 0.0188(10) Uani 1 1 d . . . . .
C10 C 0.3019(6) 0.4049(6) 0.1624(2) 0.0212(10) Uani 1 1 d . . . . .
H10 H 0.320093 0.328362 0.179801 0.025 Uiso 1 1 calc R . . . .
C11 C 0.3901(6) 0.4779(5) 0.1231(2) 0.0209(10) Uani 1 1 d . . . . .
H11 H 0.469004 0.451935 0.113711 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3608(6) 0.5898(5) 0.0979(2) 0.0213(10) Uani 1 1 d . . . . .
C13 C 0.2511(6) 0.6331(6) 0.1126(2) 0.0268(11) Uani 1 1 d . . . . .
H13 H 0.234569 0.711343 0.096048 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1652(6) 0.5600(6) 0.1521(2) 0.0267(11) Uani 1 1 d . . . . .
H14 H 0.090238 0.589562 0.163060 0.032 Uiso 1 1 calc R . . . .
C15 C -0.0815(5) 0.2918(5) 0.1841(2) 0.0173(9) Uani 1 1 d . . . . .
C16 C -0.1262(6) 0.2281(6) 0.1281(2) 0.0234(11) Uani 1 1 d . . . . .
H16 H -0.047700 0.226792 0.108820 0.028 Uiso 1 1 calc R . . . .
C17 C -0.2831(6) 0.1658(6) 0.0992(2) 0.0228(11) Uani 1 1 d . . . . .
H17 H -0.312027 0.123030 0.060528 0.027 Uiso 1 1 calc R . . . .
C18 C -0.3959(5) 0.1672(5) 0.1278(2) 0.0182(10) Uani 1 1 d . . . . .
C19 C -0.3545(5) 0.2288(5) 0.1843(2) 0.0178(10) Uani 1 1 d . . . . .
H19 H -0.433730 0.228596 0.203493 0.021 Uiso 1 1 calc R . . . .
C20 C -0.1975(5) 0.2906(5) 0.21296(19) 0.0172(9) Uani 1 1 d . . . . .
H20 H -0.168978 0.331892 0.251843 0.021 Uiso 1 1 calc R . . . .
I3 I 0.37151(4) 1.05535(4) 0.30249(2) 0.03196(10) Uani 1 1 d . . . . .
I4 I 0.95314(4) 0.74772(4) 0.00267(2) 0.03148(10) Uani 1 1 d . . . . .
O2 O 1.1490(7) 0.5089(8) 0.5041(3) 0.0232(15) Uani 0.5 1 d D . P . .
N4 N 0.9767(9) 0.5549(9) 0.5466(3) 0.0237(18) Uani 0.5 1 d D . P . .
H4A H 0.877365 0.545221 0.543933 0.028 Uiso 0.5 1 d R . P . .
N5 N 0.8901(10) 0.4187(9) 0.4596(3) 0.0222(18) Uani 0.5 1 d D . P . .
H5A H 0.792771 0.395925 0.466005 0.027 Uiso 0.5 1 d R . P . .
N6 N 0.8145(5) 0.7658(5) 0.24905(18) 0.0247(9) Uani 1 1 d . . . . .
C21 C 1.0169(12) 0.497(2) 0.5030(6) 0.015(3) Uani 0.5 1 d D U P . .
C22 C 0.9035(6) 0.3688(6) 0.40311(19) 0.0241(11) Uani 1 1 d D . . . .
H22A H 0.824589 0.269665 0.390410 0.029 Uiso 0.5 1 d R . P C 1
H22B H 1.005659 0.369845 0.405520 0.029 Uiso 0.5 1 d R . P C 1
H22C H 0.930919 0.299515 0.384470 0.029 Uiso 0.5 1 d R . P D 2
H22D H 0.805319 0.314055 0.414400 0.029 Uiso 0.5 1 d R . P D 2
C23 C 0.8808(6) 0.4716(5) 0.36064(19) 0.0197(10) Uani 1 1 d . . . . .
C24 C 0.7310(6) 0.4658(6) 0.3411(2) 0.0230(11) Uani 1 1 d . . . . .
H24 H 0.643147 0.396284 0.353982 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7084(6) 0.5587(6) 0.3038(2) 0.0242(11) Uani 1 1 d . . . . .
H25 H 0.605031 0.551570 0.290500 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8359(6) 0.6639(5) 0.2850(2) 0.0208(10) Uani 1 1 d . . . . .
C27 C 0.9853(6) 0.6672(5) 0.3032(2) 0.0224(11) Uani 1 1 d . . . . .
H27 H 1.073122 0.735443 0.289951 0.027 Uiso 1 1 calc R . . . .
C28 C 1.0058(6) 0.5723(6) 0.3401(2) 0.0232(11) Uani 1 1 d . . . . .
H28 H 1.107990 0.575656 0.351848 0.028 Uiso 1 1 calc R . . . .
C29 C 0.7146(6) 0.8315(5) 0.2602(2) 0.0211(10) Uani 1 1 d . . . . .
C30 C 0.7224(6) 0.8807(6) 0.3166(2) 0.0266(11) Uani 1 1 d . . . . .
H30 H 0.795722 0.870820 0.346768 0.032 Uiso 1 1 calc R . . . .
C31 C 0.6256(6) 0.9434(6) 0.3292(2) 0.0293(12) Uani 1 1 d . . . . .
H31 H 0.632653 0.977012 0.367596 0.035 Uiso 1 1 calc R . . . .
C32 C 0.5180(6) 0.9567(5) 0.2852(2) 0.0232(11) Uani 1 1 d . . . . .
C33 C 0.5076(6) 0.9070(5) 0.2294(2) 0.0255(11) Uani 1 1 d . . . . .
H33 H 0.433042 0.915559 0.199419 0.031 Uiso 1 1 calc R . . . .
C34 C 0.6062(6) 0.8445(5) 0.2171(2) 0.0247(11) Uani 1 1 d . . . . .
H34 H 0.598606 0.810578 0.178687 0.030 Uiso 1 1 calc R . . . .
C35 C 0.8466(6) 0.7613(6) 0.1931(2) 0.0213(10) Uani 1 1 d . . . . .
C36 C 0.9159(7) 0.8908(6) 0.1699(2) 0.0342(14) Uani 1 1 d . . . . .
H36 H 0.942681 0.982785 0.191259 0.041 Uiso 1 1 calc R . . . .
C37 C 0.9465(7) 0.8873(6) 0.1155(2) 0.0291(12) Uani 1 1 d . . . . .
H37 H 0.992986 0.976519 0.099435 0.035 Uiso 1 1 calc R . . . .
C38 C 0.9092(5) 0.7538(6) 0.0850(2) 0.0215(10) Uani 1 1 d . . . . .
C39 C 0.8408(6) 0.6250(5) 0.1077(2) 0.0198(10) Uani 1 1 d . . . . .
H39 H 0.814190 0.533118 0.086329 0.024 Uiso 1 1 calc R . . . .
C40 C 0.8103(5) 0.6288(5) 0.1620(2) 0.0198(10) Uani 1 1 d . . . . .
H40 H 0.764019 0.539311 0.177956 0.024 Uiso 1 1 calc R . . . .
O51 O 0.155(2) 0.944(2) 0.5365(8) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
O52 O 0.215(3) 0.860(6) 0.4601(17) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
C51 C -0.044(2) 0.836(4) 0.4519(11) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
H51A H -0.121383 0.761190 0.469310 0.068 Uiso 0.202(6) 1 calc R . P E -1
H51B H -0.046791 0.795263 0.413756 0.068 Uiso 0.202(6) 1 calc R . P E -1
H51C H -0.068570 0.921698 0.448789 0.068 Uiso 0.202(6) 1 calc R . P E -1
C52 C 0.117(3) 0.884(4) 0.4880(9) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
C53 C 0.374(3) 0.883(4) 0.4872(11) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
H53A H 0.372334 0.836165 0.522943 0.054 Uiso 0.202(6) 1 calc R . P E -1
H53B H 0.444191 0.989759 0.496868 0.054 Uiso 0.202(6) 1 calc R . P E -1
C54 C 0.434(3) 0.815(4) 0.4467(14) 0.0451(16) Uiso 0.202(6) 1 d D . P E -1
H54A H 0.386572 0.819476 0.407474 0.068 Uiso 0.202(6) 1 calc R . P E -1
H54B H 0.406379 0.712198 0.452883 0.068 Uiso 0.202(6) 1 calc R . P E -1
H54C H 0.549444 0.869785 0.453072 0.068 Uiso 0.202(6) 1 calc R . P E -1
O61 O 0.067(2) 0.9590(17) 0.5528(6) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
O62 O 0.0003(19) 0.9538(17) 0.4592(6) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
C61 C -0.017(3) 1.138(2) 0.5160(9) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
H61A H -0.107492 1.111453 0.534576 0.068 Uiso 0.269(5) 1 calc R . P F -2
H61B H -0.045894 1.161111 0.477417 0.068 Uiso 0.269(5) 1 calc R . P F -2
H61C H 0.072798 1.224747 0.538299 0.068 Uiso 0.269(5) 1 calc R . P F -2
C62 C 0.026(3) 1.012(2) 0.5124(6) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
C63 C 0.024(3) 0.821(2) 0.4513(12) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
H63A H -0.033073 0.767886 0.412743 0.054 Uiso 0.269(5) 1 calc R . P F -2
H63B H -0.019679 0.754986 0.479781 0.054 Uiso 0.269(5) 1 calc R . P F -2
C64 C 0.192(3) 0.859(5) 0.4581(17) 0.0451(16) Uiso 0.269(5) 1 d D . P F -2
H64A H 0.218027 0.858141 0.420434 0.068 Uiso 0.269(5) 1 calc R . P F -2
H64B H 0.217136 0.787701 0.479274 0.068 Uiso 0.269(5) 1 calc R . P F -2
H64C H 0.253666 0.958444 0.479290 0.068 Uiso 0.269(5) 1 calc R . P F -2
O71 O 0.603(2) 1.160(2) 0.5522(7) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
O72 O 0.3552(15) 0.9909(19) 0.5074(7) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
C71 C 0.568(3) 0.994(3) 0.4727(10) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
H71A H 0.629316 1.072134 0.451457 0.068 Uiso 0.251(5) 1 calc R . P G -3
H71B H 0.478657 0.916884 0.446025 0.068 Uiso 0.251(5) 1 calc R . P G -3
H71C H 0.636175 0.952202 0.492729 0.068 Uiso 0.251(5) 1 calc R . P G -3
C72 C 0.5102(18) 1.057(2) 0.5141(9) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
C73 C 0.249(2) 0.872(4) 0.4633(15) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
H73A H 0.261310 0.780475 0.470932 0.054 Uiso 0.251(5) 1 calc R . P G -3
H73B H 0.274969 0.896910 0.425726 0.054 Uiso 0.251(5) 1 calc R . P G -3
C74 C 0.085(2) 0.847(3) 0.4621(12) 0.0451(16) Uiso 0.251(5) 1 d D . P G -3
H74A H 0.027422 0.829561 0.422395 0.068 Uiso 0.251(5) 1 calc R . P G -3
H74B H 0.084280 0.933820 0.481785 0.068 Uiso 0.251(5) 1 calc R . P G -3
H74C H 0.033664 0.760381 0.481384 0.068 Uiso 0.251(5) 1 calc R . P G -3
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 120.0 . . ?
C1 N1 C2 120.0(7) . 2_666 ?
C2 N1 H1 120.0 2_666 . ?
C1 N2 H2 118.2 . . ?
C1 N2 C2 123.5(8) . . ?
C2 N2 H2 118.3 . . ?
C6 N3 C9 120.2(4) . . ?
C6 N3 C15 123.0(4) . . ?
C15 N3 C9 116.5(4) . . ?
O1 C1 N1 123.5(9) . . ?
O1 C1 N2 124.1(9) . . ?
N1 C1 N2 112.3(8) . . ?
N2 C2 H2AA 109.7 . . ?
N2 C2 H2AB 109.4 . . ?
N2 C2 C3 110.1(5) . . ?
H2AA C2 H2AB 108.3 . . ?
H2BC C2 H2BD 107.2 . . ?
C3 C2 H2AA 109.5 . . ?
C3 C2 H2AB 109.8 . . ?
C3 C2 H2BC 107.6 . . ?
C3 C2 H2BD 107.8 . . ?
C4 C3 C2 122.0(5) . . ?
C8 C3 C2 119.8(4) . . ?
C8 C3 C4 118.2(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 N3 120.3(4) . . ?
C5 C6 C7 118.7(4) . . ?
C7 C6 N3 121.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.5(5) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 N3 122.0(4) . . ?
C10 C9 C14 120.2(4) . . ?
C14 C9 N3 117.7(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 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 I1 120.6(4) . . ?
C13 C12 I1 118.1(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(5) . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 120.8(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 N3 119.4(4) . . ?
C16 C15 C20 119.2(4) . . ?
C20 C15 N3 121.3(4) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 I2 118.8(3) . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 I2 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 N4 H4A 120.8 . . ?
C21 N4 C22 118.4(7) . 2_766 ?
C21 N5 H5A 118.2 . . ?
C21 N5 C22 123.7(8) . . ?
C21 N5 H22D 155.7 . . ?
C22 N5 H5A 118.2 . . ?
C22 N5 H22D 39.4 . . ?
C26 N6 C29 119.0(4) . . ?
C26 N6 C35 118.2(4) . . ?
C29 N6 C35 119.2(4) . . ?
O2 C21 N4 123.4(8) . . ?
O2 C21 N5 124.2(9) . . ?
N4 C21 N5 112.3(8) . . ?
N5 C22 H22A 110.0 . . ?
N5 C22 H22B 109.7 . . ?
N5 C22 H22C 141.7 . . ?
N5 C22 H22D 63.6 . . ?
N5 C22 C23 109.2(5) . . ?
H22A C22 H22B 108.3 . . ?
H22C C22 H22D 107.8 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.9 . . ?
C23 C22 H22C 108.8 . . ?
C23 C22 H22D 109.0 . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 121.9(4) . . ?
C28 C23 C24 117.9(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 N6 120.7(5) . . ?
C25 C26 C27 118.3(5) . . ?
C27 C26 N6 120.9(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(5) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 N6 119.6(5) . . ?
C34 C29 N6 121.6(4) . . ?
C34 C29 C30 118.7(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.3(5) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 I3 120.4(4) . . ?
C33 C32 I3 119.4(4) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(5) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.5(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 N6 119.9(5) . . ?
C40 C35 N6 120.8(4) . . ?
C40 C35 C36 119.3(5) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 I4 119.8(4) . . ?
C39 C38 I4 119.8(4) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 120.5(4) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C52 O52 C53 124(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O51 C52 O52 124(2) . . ?
O51 C52 C51 123.2(18) . . ?
O52 C52 C51 112.6(16) . . ?
O52 C53 H53A 110.1 . . ?
O52 C53 H53B 110.1 . . ?
O52 C53 C54 108.2(15) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 O62 C63 116.7(17) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
O61 C62 O62 122.3(16) . . ?
O61 C62 C61 125.0(14) . . ?
O62 C62 C61 112.4(13) . . ?
O62 C63 H63A 109.7 . . ?
O62 C63 H63B 109.7 . . ?
O62 C63 C64 110.0(16) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 O72 C73 125.5(16) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O71 C72 O72 126.0(16) . . ?
O71 C72 C71 121.2(15) . . ?
O72 C72 C71 112.7(13) . . ?
O72 C73 H73A 109.7 . . ?
O72 C73 H73B 109.7 . . ?
O72 C73 C74 109.7(15) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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 2.098(5) . ?
I2 C18 2.101(5) . ?
O1 C1 1.209(9) . ?
N1 H1 0.9002 . ?
N1 C1 1.361(8) . ?
N1 C2 1.448(7) 2_666 ?
N2 H2 0.9000 . ?
N2 C1 1.362(8) . ?
N2 C2 1.455(7) . ?
N3 C6 1.409(6) . ?
N3 C9 1.434(6) . ?
N3 C15 1.419(6) . ?
C2 H2AA 0.9603 . ?
C2 H2AB 0.9601 . ?
C2 H2BC 0.9600 . ?
C2 H2BD 0.9605 . ?
C2 C3 1.512(7) . ?
C3 C4 1.383(7) . ?
C3 C8 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 C7 1.396(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(7) . ?
C9 C14 1.388(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(7) . ?
C12 C13 1.379(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(7) . ?
C15 C20 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(6) . ?
C20 H20 0.9500 . ?
I3 C32 2.103(5) . ?
I4 C38 2.093(5) . ?
O2 C21 1.207(9) . ?
N4 H4A 0.9001 . ?
N4 C21 1.363(8) . ?
N4 C22 1.435(7) 2_766 ?
N5 H5A 0.9001 . ?
N5 C21 1.365(8) . ?
N5 C22 1.473(7) . ?
N6 C26 1.416(6) . ?
N6 C29 1.417(6) . ?
N6 C35 1.431(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22D 0.9599 . ?
C22 C23 1.527(7) . ?
C23 C24 1.396(7) . ?
C23 C28 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(7) . ?
C26 C27 1.398(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(7) . ?
C29 C34 1.377(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C32 C33 1.382(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 C40 1.376(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C38 C39 1.367(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(7) . ?
C40 H40 0.9500 . ?
O51 C52 1.209(14) . ?
O52 C52 1.332(14) . ?
O52 C53 1.458(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.485(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.482(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O61 C62 1.206(13) . ?
O62 C62 1.322(13) . ?
O62 C63 1.451(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.488(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.459(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O71 C72 1.253(13) . ?
O72 C72 1.318(13) . ?
O72 C73 1.446(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.459(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.470(14) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
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 2.35 3.151(10) 147.6 1_455 yes
N2 H2 O2 0.90 2.07 2.915(10) 155.7 1_455 yes
N4 H4A O1 0.90 2.20 3.023(10) 152.4 . yes
N5 H5A O1 0.90 2.24 3.023(10) 144.7 . 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 178.2(4) . . . . ?
I2 C18 C19 C20 179.3(3) . . . . ?
N2 C2 C3 C4 55.1(7) . . . . ?
N2 C2 C3 C8 -125.3(6) . . . . ?
N3 C6 C7 C8 177.6(4) . . . . ?
N3 C9 C10 C11 172.6(4) . . . . ?
N3 C9 C14 C13 -172.2(5) . . . . ?
N3 C15 C16 C17 -176.2(5) . . . . ?
N3 C15 C20 C19 176.0(4) . . . . ?
C2 N2 C1 N1 172.0(14) . . . . ?
C2 C3 C4 C5 178.4(4) . . . . ?
C2 C3 C8 C7 -178.1(4) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C4 C3 C8 C7 1.6(7) . . . . ?
C4 C5 C6 N3 -177.3(4) . . . . ?
C4 C5 C6 C7 3.0(7) . . . . ?
C5 C6 C7 C8 -2.6(7) . . . . ?
C6 N3 C9 C10 58.1(7) . . . . ?
C6 N3 C9 C14 -126.7(5) . . . . ?
C6 N3 C15 C16 -135.7(5) . . . . ?
C6 N3 C15 C20 46.7(7) . . . . ?
C6 C7 C8 C3 0.3(7) . . . . ?
C8 C3 C4 C5 -1.2(7) . . . . ?
C9 N3 C6 C5 30.9(7) . . . . ?
C9 N3 C6 C7 -149.3(5) . . . . ?
C9 N3 C15 C16 38.4(6) . . . . ?
C9 N3 C15 C20 -139.2(5) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C9 C14 C13 3.1(8) . . . . ?
C10 C11 C12 I1 -177.7(3) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C9 -0.8(8) . . . . ?
C14 C9 C10 C11 -2.5(7) . . . . ?
C15 N3 C6 C5 -155.2(5) . . . . ?
C15 N3 C6 C7 24.6(7) . . . . ?
C15 N3 C9 C10 -116.1(5) . . . . ?
C15 N3 C9 C14 59.1(6) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C16 C15 C20 C19 -1.5(7) . . . . ?
C16 C17 C18 I2 -179.4(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C15 0.7(7) . . . . ?
C20 C15 C16 C17 1.5(8) . . . . ?
I3 C32 C33 C34 178.5(4) . . . . ?
I4 C38 C39 C40 -179.4(3) . . . . ?
N5 C22 C23 C24 -72.8(6) . . . . ?
N5 C22 C23 C28 107.4(6) . . . . ?
N6 C26 C27 C28 177.0(4) . . . . ?
N6 C29 C30 C31 -179.1(5) . . . . ?
N6 C29 C34 C33 178.8(5) . . . . ?
N6 C35 C36 C37 -179.6(5) . . . . ?
N6 C35 C40 C39 179.6(4) . . . . ?
C22 N5 C21 N4 167.8(11) . . . . ?
C22 C23 C24 C25 178.9(4) . . . . ?
C22 C23 C28 C27 -178.1(4) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C24 C23 C28 C27 2.1(7) . . . . ?
C24 C25 C26 N6 -176.2(5) . . . . ?
C24 C25 C26 C27 2.9(7) . . . . ?
C25 C26 C27 C28 -2.1(7) . . . . ?
C26 N6 C29 C30 42.5(7) . . . . ?
C26 N6 C29 C34 -135.6(5) . . . . ?
C26 N6 C35 C36 -142.6(5) . . . . ?
C26 N6 C35 C40 36.9(7) . . . . ?
C26 C27 C28 C23 -0.4(7) . . . . ?
C28 C23 C24 C25 -1.3(7) . . . . ?
C29 N6 C26 C25 41.3(7) . . . . ?
C29 N6 C26 C27 -137.8(5) . . . . ?
C29 N6 C35 C36 58.8(7) . . . . ?
C29 N6 C35 C40 -121.7(5) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C30 C29 C34 C33 0.7(7) . . . . ?
C30 C31 C32 I3 -178.8(4) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C32 C33 C34 C29 0.0(8) . . . . ?
C34 C29 C30 C31 -1.0(8) . . . . ?
C35 N6 C26 C25 -117.4(5) . . . . ?
C35 N6 C26 C27 63.5(6) . . . . ?
C35 N6 C29 C30 -159.0(5) . . . . ?
C35 N6 C29 C34 22.9(7) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C36 C35 C40 C39 -0.9(8) . . . . ?
C36 C37 C38 I4 179.4(4) . . . . ?
C36 C37 C38 C39 0.7(8) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C38 C39 C40 C35 0.8(7) . . . . ?
C40 C35 C36 C37 0.9(9) . . . . ?
C52 O52 C53 C54 168(5) . . . . ?
C53 O52 C52 O51 10(8) . . . . ?
C53 O52 C52 C51 -173(4) . . . . ?
C62 O62 C63 C64 -79(3) . . . . ?
C63 O62 C62 O61 0(4) . . . . ?
C63 O62 C62 C61 -174(2) . . . . ?
C72 O72 C73 C74 -169(3) . . . . ?
C73 O72 C72 O71 -180(3) . . . . ?
C73 O72 C72 C71 -2(4) . . . . ?
