#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:07:30 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286035 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569300.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_1569300
loop_
_publ_author_name
'Murillo, Jesse'
'Goodwin, Conrad A. P.'
'Stevens, Lauren'
'Fortier, Skye'
'Gaunt, Andrew J.'
'Scott, Brian L.'
_publ_section_title
;
 Synthesis and comparison of iso-structural f-block metal complexes (Ce,
 U, Np, Pu) featuring η⁶-arene interactions.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              7438
_journal_page_last               7446
_journal_paper_doi               10.1039/d3sc02194g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H54 I N2 Np O, C5 H12'
_chemical_formula_sum            'C51 H66 I N2 Np O'
_chemical_formula_weight         1086.95
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.630(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8802(7)
_cell_length_b                   15.5249(8)
_cell_length_c                   22.0162(12)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.34
_cell_volume                     4521.4(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27035
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.032
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1768 before and 0.0663 after correction. The Ratio of minimum to maximum transmission is 0.6020. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.00060(8)
_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   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0612
_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)+(0.0385P)²+30.2516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5501
_reflns_number_total             7780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02194g2.cif
_cod_data_source_block           3_Np
_cod_depositor_comments
'Adding full bibliography for 1569298--1569306.cif.'
_cod_database_code               1569300
_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   0.464
_shelx_estimated_absorpt_t_min   0.196
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00D) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
3.a Ternary CH refined with riding coordinates:
 C00P(H00P), C00T(H00T), C00X(H00X), C018(H018)
3.b Secondary CH2 refined with riding coordinates:
 C00E(H00B,H00D), C00J(H00E,H00F), C00K(H00I,H00J), C016(H01J,H01K), C01I(H0AA,
 HD), C01J(H1AA,HE), C01K(H2AA,HF)
3.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00G(H00G),
 C00H(H00H), C00M(H00M), C00Q(H00Q), C00U(H00U), C00W(H00W), C010(H010),
 C012(H012), C013(H013), C017(H017), C019(H019), C01B(H01O), C01C(H01P)
3.d Idealised Me refined as rotating group:
 C00S(H00K,H00L,H00N), C011(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,
 H01H,H01I), C01A(H01L,H01M,H01N), C01D(H01Z,H,HA), C01E(H01Q,H01R,H01S),
 C01F(H01T,H01U,H01V), C01G(H01,HB,HC), C01H(H01W,H01X,H01Y)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Np1 Np 0.35586(3) 0.29542(2) 0.60822(2) 0.01615(13) Uani 1 1 d . . . . .
I1 I 0.31942(5) 0.33070(4) 0.73478(3) 0.02558(19) Uani 1 1 d . . . . .
O1 O 0.4210(5) 0.1499(4) 0.6456(3) 0.0205(15) Uani 1 1 d . . . . .
N2 N 0.1974(5) 0.2278(5) 0.5446(4) 0.0172(18) Uani 1 1 d . . . . .
C1 C 0.3915(7) 0.4712(5) 0.5795(4) 0.014(2) Uani 1 1 d . . . . .
C5 C 0.2213(7) 0.4479(6) 0.5836(5) 0.022(2) Uani 1 1 d . . . . .
H006 H 0.171516 0.455719 0.604681 0.026 Uiso 1 1 calc R . . . .
N1 N 0.5334(6) 0.3444(5) 0.6275(4) 0.0181(18) Uani 1 1 d . . . . .
C3 C 0.2695(7) 0.3966(6) 0.4940(5) 0.019(2) Uani 1 1 d . . . . .
H008 H 0.252635 0.368187 0.453931 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3192(7) 0.4818(6) 0.6100(5) 0.021(2) Uani 1 1 d . . . . .
H009 H 0.335417 0.512260 0.649187 0.025 Uiso 1 1 calc R . . . .
C9 C 0.6717(7) 0.4524(6) 0.6485(5) 0.020(2) Uani 1 1 d . . . . .
H00A H 0.722447 0.409076 0.658037 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1980(7) 0.4029(6) 0.5264(5) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.5289(7) 0.5816(6) 0.6160(4) 0.019(2) Uani 1 1 d . . . . .
H00C H 0.479225 0.625700 0.604680 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5685(7) 0.4280(6) 0.6282(4) 0.016(2) Uani 1 1 d . U . . .
C46 C 0.3966(7) 0.1024(6) 0.6961(5) 0.026(2) Uani 1 1 d . . . . .
H00B H 0.328936 0.075499 0.680195 0.031 Uiso 1 1 calc R . . . .
H00D H 0.398278 0.140578 0.732400 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4996(7) 0.4972(6) 0.6088(5) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.3650(7) 0.4313(6) 0.5195(4) 0.018(2) Uani 1 1 d . . . . .
H00G H 0.412643 0.428211 0.496449 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6300(8) 0.6034(6) 0.6397(5) 0.024(2) Uani 1 1 d . . . . .
H00H H 0.650469 0.661988 0.645568 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1065(7) 0.2653(6) 0.5093(5) 0.022(2) Uani 1 1 d . . . . .
C45 C 0.4783(8) 0.0348(6) 0.7154(5) 0.026(2) Uani 1 1 d . . . . .
H00E H 0.457054 -0.014468 0.736914 0.031 Uiso 1 1 calc R . . . .
H00F H 0.542017 0.059001 0.743766 0.031 Uiso 1 1 calc R . . . .
C43 C 0.4778(7) 0.0944(6) 0.6161(5) 0.021(2) Uani 1 1 d . . . . .
H00I H 0.544945 0.119674 0.620197 0.026 Uiso 1 1 calc R . . . .
H00J H 0.441211 0.086570 0.570306 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6115(7) 0.2804(6) 0.6449(5) 0.017(2) Uani 1 1 d . . . . .
C15 C 0.0179(7) 0.2186(6) 0.4786(5) 0.023(2) Uani 1 1 d . . . . .
H00M H 0.018896 0.157542 0.481385 0.028 Uiso 1 1 calc R . . . .
C24 C 0.6547(7) 0.2494(6) 0.5995(5) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.1971(7) 0.1356(6) 0.5450(5) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.6243(7) 0.2822(6) 0.5312(4) 0.020(2) Uani 1 1 d . . . . .
H00P H 0.581462 0.334446 0.529642 0.025 Uiso 1 1 calc R . . . .
C22 C 0.7539(7) 0.1489(6) 0.6768(5) 0.024(2) Uani 1 1 d . . . . .
H00Q H 0.799369 0.101605 0.686942 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2394(7) 0.0899(6) 0.5046(5) 0.025(2) Uani 1 1 d . . . . .
C39 C 0.1982(9) 0.1710(8) 0.3995(6) 0.043(3) Uani 1 1 d . . . . .
H00K H 0.155138 0.123196 0.378017 0.064 Uiso 1 1 calc GR . . . .
H00L H 0.229428 0.198139 0.369876 0.064 Uiso 1 1 calc GR . . . .
H00N H 0.157052 0.213614 0.413271 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.2810(8) 0.1368(7) 0.4577(5) 0.032(3) Uani 1 1 d . . . . .
H00T H 0.320427 0.187462 0.480318 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7254(7) 0.1821(6) 0.6166(5) 0.022(2) Uani 1 1 d . . . . .
H00U H 0.753875 0.159374 0.585783 0.026 Uiso 1 1 calc R . . . .
C36 C 0.1498(7) 0.0910(6) 0.5852(5) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.6999(7) 0.5382(6) 0.6546(5) 0.027(3) Uani 1 1 d . . . . .
H00W H 0.769692 0.552417 0.669531 0.032 Uiso 1 1 calc R . . . .
C40 C 0.0964(8) 0.1356(8) 0.6264(5) 0.035(3) Uani 1 1 d . . . . .
H00X H 0.099901 0.199194 0.620188 0.042 Uiso 1 1 calc R . . . .
C13 C 0.0997(7) 0.3553(6) 0.5003(5) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.6482(7) 0.2507(7) 0.7091(5) 0.024(2) Uani 1 1 d . . . . .
C35 C 0.1522(8) 0.0009(7) 0.5834(6) 0.036(3) Uani 1 1 d . . . . .
H010 H 0.120845 -0.030791 0.609169 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5599(9) 0.2177(7) 0.4858(5) 0.040(3) Uani 1 1 d . . . . .
H01A H 0.594006 0.161692 0.492057 0.060 Uiso 1 1 calc GR . . . .
H01B H 0.549244 0.237105 0.441888 0.060 Uiso 1 1 calc GR . . . .
H01C H 0.494503 0.212358 0.493864 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.2409(9) 0.0014(7) 0.5073(5) 0.035(3) Uani 1 1 d . . . . .
H012 H 0.272784 -0.029567 0.481418 0.042 Uiso 1 1 calc R . . . .
C21 C 0.7173(7) 0.1832(6) 0.7224(5) 0.024(2) Uani 1 1 d . . . . .
H013 H 0.739639 0.160349 0.764357 0.029 Uiso 1 1 calc R . . . .
C41 C 0.1411(8) 0.1156(8) 0.6978(5) 0.041(3) Uani 1 1 d . . . . .
H01D H 0.144131 0.053112 0.704143 0.061 Uiso 1 1 calc GR . . . .
H01E H 0.098193 0.141231 0.721076 0.061 Uiso 1 1 calc GR . . . .
H01F H 0.209315 0.139845 0.713573 0.061 Uiso 1 1 calc GR . . . .
C38 C 0.3516(8) 0.0830(7) 0.4310(6) 0.041(3) Uani 1 1 d . . . . .
H01G H 0.406431 0.059291 0.466305 0.062 Uiso 1 1 calc GR . . . .
H01H H 0.380085 0.119481 0.404426 0.062 Uiso 1 1 calc GR . . . .
H01I H 0.313312 0.035691 0.405207 0.062 Uiso 1 1 calc GR . . . .
C44 C 0.4895(9) 0.0082(6) 0.6509(6) 0.035(3) Uani 1 1 d . . . . .
H01J H 0.556620 -0.017713 0.655831 0.042 Uiso 1 1 calc R . . . .
H01K H 0.436088 -0.032908 0.628473 0.042 Uiso 1 1 calc R . . . .
C18 C 0.0118(8) 0.3954(7) 0.4655(5) 0.035(3) Uani 1 1 d . . . . .
H017 H 0.010277 0.456228 0.460662 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6204(7) 0.2946(7) 0.7625(5) 0.028(2) Uani 1 1 d . . . . .
H018 H 0.557929 0.329253 0.743099 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0700(8) 0.2593(7) 0.4446(5) 0.031(3) Uani 1 1 d . . . . .
H019 H -0.128630 0.225708 0.425746 0.037 Uiso 1 1 calc R . . . .
C26 C 0.5990(9) 0.2342(7) 0.8110(5) 0.036(3) Uani 1 1 d . . . . .
H01L H 0.660822 0.202823 0.833433 0.055 Uiso 1 1 calc GR . . . .
H01M H 0.546237 0.193167 0.789253 0.055 Uiso 1 1 calc GR . . . .
H01N H 0.576181 0.267714 0.841839 0.055 Uiso 1 1 calc GR . . . .
C17 C -0.0751(8) 0.3472(7) 0.4373(6) 0.036(3) Uani 1 1 d . . . . .
H01O H -0.136214 0.374404 0.413600 0.044 Uiso 1 1 calc R . . . .
C34 C 0.1981(9) -0.0434(7) 0.5459(6) 0.043(3) Uani 1 1 d . . . . .
H01P H 0.200130 -0.104516 0.546756 0.051 Uiso 1 1 calc R . . . .
C47 C 0.0399(13) 0.0006(12) 0.1960(9) 0.095(6) Uani 1 1 d . . . . .
H01Z H 0.034359 -0.051612 0.170085 0.143 Uiso 1 1 calc GR . . . .
H H 0.016421 -0.011662 0.232795 0.143 Uiso 1 1 calc GR . . . .
HA H 0.110595 0.019360 0.210735 0.143 Uiso 1 1 calc GR . . . .
C27 C 0.7060(8) 0.3580(7) 0.7979(5) 0.033(3) Uani 1 1 d . . . . .
H01Q H 0.688988 0.384185 0.833861 0.049 Uiso 1 1 calc GR . . . .
H01R H 0.712810 0.403196 0.768416 0.049 Uiso 1 1 calc GR . . . .
H01S H 0.769883 0.326507 0.813712 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.7148(8) 0.3107(8) 0.5123(6) 0.039(3) Uani 1 1 d . . . . .
H01T H 0.752310 0.354411 0.542410 0.059 Uiso 1 1 calc GR . . . .
H01U H 0.692362 0.335266 0.469287 0.059 Uiso 1 1 calc GR . . . .
H01V H 0.758800 0.261148 0.512934 0.059 Uiso 1 1 calc GR . . . .
C51 C -0.0166(15) 0.2461(14) 0.2834(9) 0.106(7) Uani 1 1 d . . . . .
H01 H -0.050797 0.292462 0.254724 0.160 Uiso 1 1 calc GR . . . .
HB H 0.056619 0.255913 0.296543 0.160 Uiso 1 1 calc GR . . . .
HC H -0.040102 0.245343 0.321097 0.160 Uiso 1 1 calc GR . . . .
C42 C -0.0166(9) 0.1085(11) 0.6080(6) 0.064(4) Uani 1 1 d . . . . .
H01W H -0.047198 0.113910 0.561800 0.095 Uiso 1 1 calc GR . . . .
H01X H -0.052423 0.145850 0.629843 0.095 Uiso 1 1 calc GR . . . .
H01Y H -0.021399 0.048522 0.620739 0.095 Uiso 1 1 calc GR . . . .
C48 C -0.0226(15) 0.0691(12) 0.1573(9) 0.102(7) Uani 1 1 d . . . . .
H0AA H -0.094134 0.050287 0.143752 0.123 Uiso 1 1 calc R . . . .
HD H -0.002034 0.077704 0.118451 0.123 Uiso 1 1 calc R . . . .
C50 C -0.0430(17) 0.151(2) 0.2453(13) 0.161(13) Uani 1 1 d . . . . .
H1AA H -0.006098 0.103975 0.273105 0.193 Uiso 1 1 calc R . . . .
HE H -0.116325 0.138937 0.233830 0.193 Uiso 1 1 calc R . . . .
C49 C -0.0143(18) 0.1561(13) 0.1931(12) 0.121(9) Uani 1 1 d . . . . .
H2AA H 0.056658 0.176314 0.204923 0.145 Uiso 1 1 calc R . . . .
HF H -0.056712 0.199421 0.163961 0.145 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Np Np -11.4937 4.1493 '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
O1 Np1 I1 90.27(16) . . ?
O1 Np1 C1 150.1(2) . . ?
O1 Np1 C5 159.3(2) . . ?
O1 Np1 N1 88.8(2) . . ?
O1 Np1 C3 142.7(3) . . ?
O1 Np1 C6 160.0(2) . . ?
O1 Np1 C4 149.3(2) . . ?
O1 Np1 C2 143.1(2) . . ?
N2 Np1 I1 103.39(19) . . ?
N2 Np1 O1 88.5(2) . . ?
N2 Np1 C1 117.6(2) . . ?
N2 Np1 C5 80.3(3) . . ?
N2 Np1 N1 153.7(3) . . ?
N2 Np1 C3 70.9(2) . . ?
N2 Np1 C6 107.4(2) . . ?
N2 Np1 C4 61.0(3) . . ?
N2 Np1 C2 98.1(3) . . ?
C1 Np1 I1 96.79(18) . . ?
C1 Np1 C5 48.9(3) . . ?
C1 Np1 C3 49.4(3) . . ?
C1 Np1 C6 27.3(3) . . ?
C1 Np1 C4 57.8(3) . . ?
C1 Np1 C2 28.1(2) . . ?
C5 Np1 I1 75.7(2) . . ?
N1 Np1 I1 102.74(18) . . ?
N1 Np1 C1 61.3(2) . . ?
N1 Np1 C5 108.9(3) . . ?
N1 Np1 C3 96.3(2) . . ?
N1 Np1 C6 82.1(3) . . ?
N1 Np1 C4 116.9(3) . . ?
N1 Np1 C2 69.5(2) . . ?
C3 Np1 I1 124.04(19) . . ?
C3 Np1 C5 48.4(3) . . ?
C3 Np1 C6 56.7(3) . . ?
C3 Np1 C4 27.7(3) . . ?
C3 Np1 C2 27.6(2) . . ?
C6 Np1 I1 74.5(2) . . ?
C6 Np1 C5 27.6(3) . . ?
C4 Np1 I1 99.3(2) . . ?
C4 Np1 C5 27.4(3) . . ?
C4 Np1 C6 48.8(3) . . ?
C2 Np1 I1 122.73(19) . . ?
C2 Np1 C5 56.6(3) . . ?
C2 Np1 C6 48.4(3) . . ?
C2 Np1 C4 49.0(3) . . ?
C46 O1 Np1 124.7(5) . . ?
C43 O1 Np1 125.9(5) . . ?
C43 O1 C46 108.9(7) . . ?
C14 N2 Np1 130.0(6) . . ?
C14 N2 C31 114.7(7) . . ?
C31 N2 Np1 115.3(5) . . ?
C6 C1 Np1 78.9(5) . . ?
C6 C1 C7 122.8(9) . . ?
C6 C1 C2 119.3(9) . . ?
C7 C1 Np1 112.2(6) . . ?
C2 C1 Np1 77.0(5) . . ?
C2 C1 C7 117.9(8) . . ?
Np1 C5 H006 121.6 . . ?
C6 C5 Np1 75.3(5) . . ?
C6 C5 H006 120.2 . . ?
C4 C5 Np1 74.1(5) . . ?
C4 C5 H006 120.2 . . ?
C4 C5 C6 119.5(9) . . ?
C8 N1 Np1 128.0(6) . . ?
C8 N1 C19 114.3(7) . . ?
C19 N1 Np1 117.5(5) . . ?
Np1 C3 H008 118.3 . . ?
C4 C3 Np1 76.4(5) . . ?
C4 C3 H008 119.7 . . ?
C2 C3 Np1 76.4(6) . . ?
C2 C3 H008 119.7 . . ?
C2 C3 C4 120.6(9) . . ?
Np1 C6 H009 120.5 . . ?
C1 C6 Np1 73.8(5) . . ?
C1 C6 C5 120.7(9) . . ?
C1 C6 H009 119.7 . . ?
C5 C6 Np1 77.1(5) . . ?
C5 C6 H009 119.7 . . ?
C8 C9 H00A 119.4 . . ?
C10 C9 H00A 119.4 . . ?
C10 C9 C8 121.1(9) . . ?
C5 C4 Np1 78.6(5) . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 C13 121.9(9) . . ?
C3 C4 Np1 75.9(5) . . ?
C3 C4 C13 118.3(9) . . ?
C13 C4 Np1 112.4(6) . . ?
C7 C12 H00C 119.7 . . ?
C7 C12 C11 120.7(9) . . ?
C11 C12 H00C 119.7 . . ?
N1 C8 C9 124.9(8) . . ?
N1 C8 C7 120.3(8) . . ?
C7 C8 C9 114.8(8) . . ?
O1 C46 H00B 111.0 . . ?
O1 C46 H00D 111.0 . . ?
O1 C46 C45 103.8(8) . . ?
H00B C46 H00D 109.0 . . ?
C45 C46 H00B 111.0 . . ?
C45 C46 H00D 111.0 . . ?
C12 C7 C1 122.1(8) . . ?
C12 C7 C8 122.9(9) . . ?
C8 C7 C1 115.0(8) . . ?
Np1 C2 H00G 120.1 . . ?
C1 C2 Np1 74.9(5) . . ?
C1 C2 H00G 120.0 . . ?
C3 C2 Np1 76.0(5) . . ?
C3 C2 C1 120.1(9) . . ?
C3 C2 H00G 120.0 . . ?
C12 C11 H00H 120.9 . . ?
C10 C11 C12 118.2(9) . . ?
C10 C11 H00H 120.9 . . ?
N2 C14 C15 124.4(8) . . ?
N2 C14 C13 120.2(8) . . ?
C13 C14 C15 115.4(9) . . ?
C46 C45 H00E 111.4 . . ?
C46 C45 H00F 111.4 . . ?
C46 C45 C44 101.9(8) . . ?
H00E C45 H00F 109.3 . . ?
C44 C45 H00E 111.4 . . ?
C44 C45 H00F 111.4 . . ?
O1 C43 H00I 110.4 . . ?
O1 C43 H00J 110.4 . . ?
O1 C43 C44 106.6(8) . . ?
H00I C43 H00J 108.6 . . ?
C44 C43 H00I 110.4 . . ?
C44 C43 H00J 110.4 . . ?
C24 C19 N1 120.1(9) . . ?
C24 C19 C20 119.7(9) . . ?
C20 C19 N1 120.2(8) . . ?
C14 C15 H00M 119.1 . . ?
C16 C15 C14 121.7(9) . . ?
C16 C15 H00M 119.1 . . ?
C19 C24 C28 122.7(9) . . ?
C19 C24 C23 118.7(9) . . ?
C23 C24 C28 118.5(9) . . ?
C32 C31 N2 120.0(9) . . ?
C32 C31 C36 120.5(9) . . ?
C36 C31 N2 119.4(9) . . ?
C24 C28 H00P 106.8 . . ?
C29 C28 C24 111.4(8) . . ?
C29 C28 H00P 106.8 . . ?
C29 C28 C30 113.0(9) . . ?
C30 C28 C24 111.5(8) . . ?
C30 C28 H00P 106.8 . . ?
C23 C22 H00Q 119.8 . . ?
C21 C22 H00Q 119.8 . . ?
C21 C22 C23 120.4(9) . . ?
C31 C32 C37 120.7(9) . . ?
C33 C32 C31 119.0(10) . . ?
C33 C32 C37 120.3(10) . . ?
H00K C39 H00L 109.5 . . ?
H00K C39 H00N 109.5 . . ?
H00L C39 H00N 109.5 . . ?
C37 C39 H00K 109.5 . . ?
C37 C39 H00L 109.5 . . ?
C37 C39 H00N 109.5 . . ?
C32 C37 C39 113.1(9) . . ?
C32 C37 H00T 107.6 . . ?
C32 C37 C38 114.8(9) . . ?
C39 C37 H00T 107.6 . . ?
C38 C37 C39 105.8(9) . . ?
C38 C37 H00T 107.6 . . ?
C24 C23 H00U 119.5 . . ?
C22 C23 C24 121.0(9) . . ?
C22 C23 H00U 119.5 . . ?
C31 C36 C40 123.6(9) . . ?
C35 C36 C31 116.6(11) . . ?
C35 C36 C40 119.8(11) . . ?
C9 C10 H00W 119.0 . . ?
C11 C10 C9 121.9(9) . . ?
C11 C10 H00W 119.0 . . ?
C36 C40 H00X 108.6 . . ?
C36 C40 C41 113.9(9) . . ?
C36 C40 C42 111.2(10) . . ?
C41 C40 H00X 108.6 . . ?
C41 C40 C42 106.0(9) . . ?
C42 C40 H00X 108.6 . . ?
C14 C13 C4 114.7(8) . . ?
C18 C13 C4 122.6(9) . . ?
C18 C13 C14 122.4(9) . . ?
C19 C20 C25 121.9(9) . . ?
C21 C20 C19 118.0(10) . . ?
C21 C20 C25 120.0(9) . . ?
C36 C35 H010 118.8 . . ?
C34 C35 C36 122.5(11) . . ?
C34 C35 H010 118.8 . . ?
C28 C29 H01A 109.5 . . ?
C28 C29 H01B 109.5 . . ?
C28 C29 H01C 109.5 . . ?
H01A C29 H01B 109.5 . . ?
H01A C29 H01C 109.5 . . ?
H01B C29 H01C 109.5 . . ?
C32 C33 H012 119.0 . . ?
C34 C33 C32 122.0(12) . . ?
C34 C33 H012 119.0 . . ?
C22 C21 C20 121.7(10) . . ?
C22 C21 H013 119.1 . . ?
C20 C21 H013 119.1 . . ?
C40 C41 H01D 109.5 . . ?
C40 C41 H01E 109.5 . . ?
C40 C41 H01F 109.5 . . ?
H01D C41 H01E 109.5 . . ?
H01D C41 H01F 109.5 . . ?
H01E C41 H01F 109.5 . . ?
C37 C38 H01G 109.5 . . ?
C37 C38 H01H 109.5 . . ?
C37 C38 H01I 109.5 . . ?
H01G C38 H01H 109.5 . . ?
H01G C38 H01I 109.5 . . ?
H01H C38 H01I 109.5 . . ?
C45 C44 H01J 111.4 . . ?
C45 C44 H01K 111.4 . . ?
C43 C44 C45 101.8(8) . . ?
C43 C44 H01J 111.4 . . ?
C43 C44 H01K 111.4 . . ?
H01J C44 H01K 109.3 . . ?
C13 C18 H017 119.8 . . ?
C13 C18 C17 120.4(10) . . ?
C17 C18 H017 119.8 . . ?
C20 C25 H018 107.7 . . ?
C20 C25 C26 115.0(9) . . ?
C20 C25 C27 109.9(8) . . ?
C26 C25 H018 107.7 . . ?
C26 C25 C27 108.6(9) . . ?
C27 C25 H018 107.7 . . ?
C15 C16 H019 119.1 . . ?
C17 C16 C15 121.7(10) . . ?
C17 C16 H019 119.1 . . ?
C25 C26 H01L 109.5 . . ?
C25 C26 H01M 109.5 . . ?
C25 C26 H01N 109.5 . . ?
H01L C26 H01M 109.5 . . ?
H01L C26 H01N 109.5 . . ?
H01M C26 H01N 109.5 . . ?
C18 C17 H01O 120.9 . . ?
C16 C17 C18 118.3(10) . . ?
C16 C17 H01O 120.9 . . ?
C35 C34 H01P 120.3 . . ?
C33 C34 C35 119.3(11) . . ?
C33 C34 H01P 120.3 . . ?
H01Z C47 H 109.5 . . ?
H01Z C47 HA 109.5 . . ?
H C47 HA 109.5 . . ?
C48 C47 H01Z 109.5 . . ?
C48 C47 H 109.5 . . ?
C48 C47 HA 109.5 . . ?
C25 C27 H01Q 109.5 . . ?
C25 C27 H01R 109.5 . . ?
C25 C27 H01S 109.5 . . ?
H01Q C27 H01R 109.5 . . ?
H01Q C27 H01S 109.5 . . ?
H01R C27 H01S 109.5 . . ?
C28 C30 H01T 109.5 . . ?
C28 C30 H01U 109.5 . . ?
C28 C30 H01V 109.5 . . ?
H01T C30 H01U 109.5 . . ?
H01T C30 H01V 109.5 . . ?
H01U C30 H01V 109.5 . . ?
H01 C51 HB 109.5 . . ?
H01 C51 HC 109.5 . . ?
HB C51 HC 109.5 . . ?
C50 C51 H01 109.5 . . ?
C50 C51 HB 109.5 . . ?
C50 C51 HC 109.5 . . ?
C40 C42 H01W 109.5 . . ?
C40 C42 H01X 109.5 . . ?
C40 C42 H01Y 109.5 . . ?
H01W C42 H01X 109.5 . . ?
H01W C42 H01Y 109.5 . . ?
H01X C42 H01Y 109.5 . . ?
C47 C48 H0AA 108.9 . . ?
C47 C48 HD 108.9 . . ?
C47 C48 C49 113.4(16) . . ?
H0AA C48 HD 107.7 . . ?
C49 C48 H0AA 108.9 . . ?
C49 C48 HD 108.9 . . ?
C51 C50 H1AA 110.2 . . ?
C51 C50 HE 110.2 . . ?
H1AA C50 HE 108.5 . . ?
C49 C50 C51 108(2) . . ?
C49 C50 H1AA 110.2 . . ?
C49 C50 HE 110.2 . . ?
C48 C49 H2AA 109.0 . . ?
C48 C49 HF 109.0 . . ?
C50 C49 C48 113(2) . . ?
C50 C49 H2AA 109.0 . . ?
C50 C49 HF 109.0 . . ?
H2AA C49 HF 107.8 . . ?
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
Np1 I1 3.0288(8) . ?
Np1 O1 2.480(6) . ?
Np1 N2 2.457(7) . ?
Np1 C1 2.877(9) . ?
Np1 C5 2.962(9) . ?
Np1 N1 2.490(8) . ?
Np1 C3 2.899(9) . ?
Np1 C6 2.940(9) . ?
Np1 C4 2.906(9) . ?
Np1 C2 2.903(9) . ?
O1 C46 1.456(11) . ?
O1 C43 1.448(11) . ?
N2 C14 1.392(11) . ?
N2 C31 1.432(11) . ?
C1 C6 1.376(13) . ?
C1 C7 1.498(13) . ?
C1 C2 1.403(12) . ?
C5 H006 0.9500 . ?
C5 C6 1.408(13) . ?
C5 C4 1.389(13) . ?
N1 C8 1.385(11) . ?
N1 C19 1.435(11) . ?
C3 H008 0.9500 . ?
C3 C4 1.391(13) . ?
C3 C2 1.382(12) . ?
C6 H009 0.9500 . ?
C9 H00A 0.9500 . ?
C9 C8 1.417(12) . ?
C9 C10 1.384(13) . ?
C4 C13 1.504(13) . ?
C12 H00C 0.9500 . ?
C12 C7 1.367(13) . ?
C12 C11 1.383(13) . ?
C8 C7 1.414(13) . ?
C46 H00B 0.9900 . ?
C46 H00D 0.9900 . ?
C46 C45 1.508(13) . ?
C2 H00G 0.9500 . ?
C11 H00H 0.9500 . ?
C11 C10 1.371(14) . ?
C14 C15 1.412(13) . ?
C14 C13 1.412(13) . ?
C45 H00E 0.9900 . ?
C45 H00F 0.9900 . ?
C45 C44 1.531(15) . ?
C43 H00I 0.9900 . ?
C43 H00J 0.9900 . ?
C43 C44 1.525(13) . ?
C19 C24 1.398(13) . ?
C19 C20 1.426(14) . ?
C15 H00M 0.9500 . ?
C15 C16 1.376(13) . ?
C24 C28 1.520(13) . ?
C24 C23 1.405(13) . ?
C31 C32 1.398(14) . ?
C31 C36 1.429(14) . ?
C28 H00P 1.0000 . ?
C28 C29 1.503(13) . ?
C28 C30 1.505(14) . ?
C22 H00Q 0.9500 . ?
C22 C23 1.364(14) . ?
C22 C21 1.363(14) . ?
C32 C37 1.515(15) . ?
C32 C33 1.375(14) . ?
C39 H00K 0.9800 . ?
C39 H00L 0.9800 . ?
C39 H00N 0.9800 . ?
C39 C37 1.535(15) . ?
C37 H00T 1.0000 . ?
C37 C38 1.534(15) . ?
C23 H00U 0.9500 . ?
C36 C40 1.503(15) . ?
C36 C35 1.401(14) . ?
C10 H00W 0.9500 . ?
C40 H00X 1.0000 . ?
C40 C41 1.535(15) . ?
C40 C42 1.555(15) . ?
C13 C18 1.377(13) . ?
C20 C21 1.391(14) . ?
C20 C25 1.507(14) . ?
C35 H010 0.9500 . ?
C35 C34 1.370(16) . ?
C29 H01A 0.9800 . ?
C29 H01B 0.9800 . ?
C29 H01C 0.9800 . ?
C33 H012 0.9500 . ?
C33 C34 1.366(16) . ?
C21 H013 0.9500 . ?
C41 H01D 0.9800 . ?
C41 H01E 0.9800 . ?
C41 H01F 0.9800 . ?
C38 H01G 0.9800 . ?
C38 H01H 0.9800 . ?
C38 H01I 0.9800 . ?
C44 H01J 0.9900 . ?
C44 H01K 0.9900 . ?
C18 H017 0.9500 . ?
C18 C17 1.395(14) . ?
C25 H018 1.0000 . ?
C25 C26 1.517(14) . ?
C25 C27 1.558(14) . ?
C16 H019 0.9500 . ?
C16 C17 1.373(14) . ?
C26 H01L 0.9800 . ?
C26 H01M 0.9800 . ?
C26 H01N 0.9800 . ?
C17 H01O 0.9500 . ?
C34 H01P 0.9500 . ?
C47 H01Z 0.9800 . ?
C47 H 0.9800 . ?
C47 HA 0.9800 . ?
C47 C48 1.47(2) . ?
C27 H01Q 0.9800 . ?
C27 H01R 0.9800 . ?
C27 H01S 0.9800 . ?
C30 H01T 0.9800 . ?
C30 H01U 0.9800 . ?
C30 H01V 0.9800 . ?
C51 H01 0.9800 . ?
C51 HB 0.9800 . ?
C51 HC 0.9800 . ?
C51 C50 1.68(3) . ?
C42 H01W 0.9800 . ?
C42 H01X 0.9800 . ?
C42 H01Y 0.9800 . ?
C48 H0AA 0.9900 . ?
C48 HD 0.9900 . ?
C48 C49 1.55(3) . ?
C50 H1AA 0.9900 . ?
C50 HE 0.9900 . ?
C50 C49 1.33(3) . ?
C49 H2AA 0.9900 . ?
C49 HF 0.9900 . ?
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
Np1 O1 C46 C45 -161.9(6) . . . . ?
Np1 O1 C43 C44 -173.1(6) . . . . ?
Np1 N2 C14 C15 -174.9(7) . . . . ?
Np1 N2 C14 C13 7.7(14) . . . . ?
Np1 N2 C31 C32 -81.9(9) . . . . ?
Np1 N2 C31 C36 100.5(8) . . . . ?
Np1 C1 C6 C5 -63.7(8) . . . . ?
Np1 C1 C7 C12 -162.4(8) . . . . ?
Np1 C1 C7 C8 17.6(10) . . . . ?
Np1 C1 C2 C3 63.6(8) . . . . ?
Np1 C5 C6 C1 62.1(8) . . . . ?
Np1 C5 C4 C3 -66.3(8) . . . . ?
Np1 C5 C4 C13 109.4(8) . . . . ?
Np1 N1 C8 C9 170.4(7) . . . . ?
Np1 N1 C8 C7 -8.6(13) . . . . ?
Np1 N1 C19 C24 102.0(9) . . . . ?
Np1 N1 C19 C20 -80.7(9) . . . . ?
Np1 C3 C4 C5 67.8(8) . . . . ?
Np1 C3 C4 C13 -108.1(8) . . . . ?
Np1 C3 C2 C1 -63.0(8) . . . . ?
Np1 C4 C13 C14 -11.8(11) . . . . ?
Np1 C4 C13 C18 173.5(8) . . . . ?
O1 C46 C45 C44 -39.6(10) . . . . ?
O1 C43 C44 C45 -24.0(10) . . . . ?
N2 C14 C15 C16 179.7(10) . . . . ?
N2 C14 C13 C4 4.9(14) . . . . ?
N2 C14 C13 C18 179.6(10) . . . . ?
N2 C31 C32 C37 -3.2(14) . . . . ?
N2 C31 C32 C33 178.1(9) . . . . ?
N2 C31 C36 C40 2.0(14) . . . . ?
N2 C31 C36 C35 -180.0(8) . . . . ?
C5 C4 C13 C14 -102.1(11) . . . . ?
C5 C4 C13 C18 83.3(13) . . . . ?
N1 C8 C7 C1 -8.5(13) . . . . ?
N1 C8 C7 C12 171.5(9) . . . . ?
N1 C19 C24 C28 1.4(14) . . . . ?
N1 C19 C24 C23 -175.2(8) . . . . ?
N1 C19 C20 C21 174.4(8) . . . . ?
N1 C19 C20 C25 -10.3(14) . . . . ?
C3 C4 C13 C14 73.7(12) . . . . ?
C3 C4 C13 C18 -101.0(12) . . . . ?
C6 C1 C7 C12 -71.6(13) . . . . ?
C6 C1 C7 C8 108.4(10) . . . . ?
C6 C1 C2 Np1 -69.1(8) . . . . ?
C6 C1 C2 C3 -5.5(13) . . . . ?
C6 C5 C4 Np1 62.3(8) . . . . ?
C6 C5 C4 C3 -4.0(14) . . . . ?
C6 C5 C4 C13 171.7(9) . . . . ?
C9 C8 C7 C1 172.5(8) . . . . ?
C9 C8 C7 C12 -7.5(15) . . . . ?
C4 C5 C6 Np1 -61.7(8) . . . . ?
C4 C5 C6 C1 0.4(14) . . . . ?
C4 C3 C2 Np1 64.9(8) . . . . ?
C4 C3 C2 C1 1.9(14) . . . . ?
C4 C13 C18 C17 174.0(11) . . . . ?
C12 C11 C10 C9 -2.1(16) . . . . ?
C8 N1 C19 C24 -82.6(11) . . . . ?
C8 N1 C19 C20 94.7(10) . . . . ?
C8 C9 C10 C11 -1.9(16) . . . . ?
C46 O1 C43 C44 -0.5(10) . . . . ?
C46 C45 C44 C43 38.5(10) . . . . ?
C7 C1 C6 Np1 -109.3(8) . . . . ?
C7 C1 C6 C5 -173.0(9) . . . . ?
C7 C1 C2 Np1 108.4(8) . . . . ?
C7 C1 C2 C3 172.0(8) . . . . ?
C7 C12 C11 C10 1.2(15) . . . . ?
C2 C1 C6 Np1 68.1(7) . . . . ?
C2 C1 C6 C5 4.4(14) . . . . ?
C2 C1 C7 C12 111.0(11) . . . . ?
C2 C1 C7 C8 -69.0(12) . . . . ?
C2 C3 C4 Np1 -64.9(8) . . . . ?
C2 C3 C4 C5 2.9(14) . . . . ?
C2 C3 C4 C13 -173.0(8) . . . . ?
C11 C12 C7 C1 -176.1(9) . . . . ?
C11 C12 C7 C8 3.9(16) . . . . ?
C14 N2 C31 C32 99.7(10) . . . . ?
C14 N2 C31 C36 -77.9(11) . . . . ?
C14 C15 C16 C17 2.0(18) . . . . ?
C14 C13 C18 C17 -0.2(18) . . . . ?
C43 O1 C46 C45 25.3(10) . . . . ?
C19 N1 C8 C9 -4.5(14) . . . . ?
C19 N1 C8 C7 176.6(9) . . . . ?
C19 C24 C28 C29 -105.5(11) . . . . ?
C19 C24 C28 C30 127.2(10) . . . . ?
C19 C24 C23 C22 -1.8(14) . . . . ?
C19 C20 C21 C22 3.6(14) . . . . ?
C19 C20 C25 C26 139.8(10) . . . . ?
C19 C20 C25 C27 -97.3(11) . . . . ?
C15 C14 C13 C4 -172.8(9) . . . . ?
C15 C14 C13 C18 1.9(16) . . . . ?
C15 C16 C17 C18 -0.2(18) . . . . ?
C24 C19 C20 C21 -8.3(14) . . . . ?
C24 C19 C20 C25 167.0(9) . . . . ?
C31 N2 C14 C15 3.2(14) . . . . ?
C31 N2 C14 C13 -174.2(9) . . . . ?
C31 C32 C37 C39 -75.6(12) . . . . ?
C31 C32 C37 C38 162.9(9) . . . . ?
C31 C32 C33 C34 3.2(16) . . . . ?
C31 C36 C40 C41 -120.7(11) . . . . ?
C31 C36 C40 C42 119.8(11) . . . . ?
C31 C36 C35 C34 0.7(15) . . . . ?
C28 C24 C23 C22 -178.6(9) . . . . ?
C32 C31 C36 C40 -175.6(9) . . . . ?
C32 C31 C36 C35 2.4(13) . . . . ?
C32 C33 C34 C35 -0.1(18) . . . . ?
C37 C32 C33 C34 -175.6(10) . . . . ?
C23 C24 C28 C29 71.1(12) . . . . ?
C23 C24 C28 C30 -56.1(12) . . . . ?
C23 C22 C21 C20 2.0(15) . . . . ?
C36 C31 C32 C37 174.4(9) . . . . ?
C36 C31 C32 C33 -4.4(14) . . . . ?
C36 C35 C34 C33 -1.9(17) . . . . ?
C10 C9 C8 N1 -172.6(9) . . . . ?
C10 C9 C8 C7 6.4(14) . . . . ?
C40 C36 C35 C34 178.8(10) . . . . ?
C13 C14 C15 C16 -2.8(15) . . . . ?
C13 C18 C17 C16 -0.7(18) . . . . ?
C20 C19 C24 C28 -176.0(8) . . . . ?
C20 C19 C24 C23 7.4(14) . . . . ?
C35 C36 C40 C41 61.4(13) . . . . ?
C35 C36 C40 C42 -58.2(13) . . . . ?
C33 C32 C37 C39 103.2(12) . . . . ?
C33 C32 C37 C38 -18.3(14) . . . . ?
C21 C22 C23 C24 -2.9(15) . . . . ?
C21 C20 C25 C26 -45.0(13) . . . . ?
C21 C20 C25 C27 77.9(12) . . . . ?
C25 C20 C21 C22 -171.8(9) . . . . ?
C47 C48 C49 C50 -60(3) . . . . ?
C51 C50 C49 C48 173.2(16) . . . . ?
