#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:14:44 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571709.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_1571709
loop_
_publ_author_name
'Prajapati, Bibek'
'Kwenda, Tendai'
'Lis, Tadeusz'
'Chmielewski, Piotr J.'
'Gómez-García, Carlos J.'
'Majewski, Marcin A.'
'Stępień, Marcin'
_publ_section_title
;
 Difluorenoheteroles: topological control of π conjugation in
 diradicaloids and mixed-valence radical ions
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              10101
_journal_page_last               10109
_journal_paper_doi               10.1039/D4SC02459A
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C60 H67 N'
_chemical_formula_sum            'C60 H67 N'
_chemical_formula_weight         802.207
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-06-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-22 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.27(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.742(2)
_cell_length_b                   15.560(4)
_cell_length_c                   30.552(12)
_cell_measurement_reflns_used    7900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      2.8
_cell_volume                     4624(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9542
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9542
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32984
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9542
_diffrn_reflns_theta_full        67.0000
_diffrn_reflns_theta_max         74.48
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       needle
_exptl_crystal_F_000             1740.737
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.5040
_refine_diff_density_min         -0.4800
_refine_diff_density_rms         0.1088
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             15.2511
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0200
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -10
_reflns_number_gt                5296
_reflns_number_total             9022
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc02459a3.cif
_cod_data_source_block           tw043a
_cod_depositor_comments
'Adding full bibliography for 1571707--1571709.cif.'
_cod_database_code               1571709
_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.a Ternary CH refined with riding coordinates:
 C27A(H27A), C28A(H28A), C29A(H29A), C27B(H27B), C28B(H28B), C29B(H29B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b)
2.c Aromatic/amide H refined with riding coordinates:
 C3A(H3Aa), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C13A(H13A), C23A(H23A),
 C25A(H25A), C3B(H3Ba), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C13B(H13B),
 C23B(H23B), C25B(H25B)
2.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C30A(H30a,H30b,H30c), C31A(H31a,H31b,H31c), C32A(H32a,H32b,
 H32c), C33A(H33a,H33b,H33c), C34A(H34a,H34b,H34c), C35A(H35a,H35b,H35c),
 C30B(H30d,H30e,H30f), C31B(H31d,H31e,H31f), C32B(H32d,H32e,H32f), C33B(H33d,
 H33e,H33f), C34B(H34d,H34e,H34f), C35B(H35d,H35e,H35f)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
N1 N 1.0453(2) 0.41075(14) 0.56274(7) 0.0233(5) Uani 1.000000 .
C1 C 1.1892(2) 0.43914(17) 0.56481(9) 0.0260(6) Uani 1.000000 .
H1a H 1.2103(2) 0.46370(17) 0.53606(9) 0.0312(7) Uiso 1.000000 R
H1b H 1.2013(2) 0.48529(17) 0.58699(9) 0.0312(7) Uiso 1.000000 R
C2 C 1.2910(3) 0.36714(17) 0.57636(10) 0.0290(6) Uani 1.000000 .
H2a H 1.3852(3) 0.39125(17) 0.57759(10) 0.0348(8) Uiso 1.000000 R
H2b H 1.2735(3) 0.34540(17) 0.60598(10) 0.0348(8) Uiso 1.000000 R
C3 C 1.2846(3) 0.29197(19) 0.54450(10) 0.0343(7) Uani 1.000000 .
H3a H 1.1927(3) 0.26491(19) 0.54470(10) 0.0412(8) Uiso 1.000000 R
H3b H 1.2967(3) 0.31370(19) 0.51451(10) 0.0412(8) Uiso 1.000000 R
C4 C 1.3938(3) 0.22458(19) 0.55578(10) 0.0347(7) Uani 1.000000 .
H4a H 1.3856(13) 0.1777(6) 0.5344(4) 0.0520(10) Uiso 1.000000 GR
H4b H 1.4852(3) 0.2507(4) 0.5550(6) 0.0520(10) Uiso 1.000000 GR
H4c H 1.3811(12) 0.2019(9) 0.5852(3) 0.0520(10) Uiso 1.000000 GR
C1A C 0.9712(2) 0.39396(16) 0.59882(9) 0.0225(6) Uani 1.000000 .
C2A C 0.8417(3) 0.35687(16) 0.58453(9) 0.0228(6) Uani 1.000000 .
C3A C 0.7498(3) 0.33073(16) 0.61496(8) 0.0232(6) Uani 1.000000 .
H3Aa H 0.6637(3) 0.30594(16) 0.60582(8) 0.0278(7) Uiso 1.000000 R
C4A C 0.7876(2) 0.34200(16) 0.65959(9) 0.0218(6) Uani 1.000000 .
C5A C 0.7201(2) 0.31535(16) 0.69718(9) 0.0232(6) Uani 1.000000 .
C6A C 0.8088(2) 0.33656(16) 0.73540(8) 0.0205(5) Uani 1.000000 .
C7A C 0.7983(3) 0.31850(17) 0.77975(9) 0.0258(6) Uani 1.000000 .
H7A H 0.7203(3) 0.28900(17) 0.78951(9) 0.0309(7) Uiso 1.000000 R
C8A C 0.9042(3) 0.34444(17) 0.80971(9) 0.0276(6) Uani 1.000000 .
H8A H 0.8984(3) 0.33216(17) 0.84000(9) 0.0331(7) Uiso 1.000000 R
C9A C 1.0193(3) 0.38859(17) 0.79528(9) 0.0258(6) Uani 1.000000 .
H9A H 1.0905(3) 0.40589(17) 0.81596(9) 0.0310(7) Uiso 1.000000 R
C10A C 1.0299(3) 0.40704(16) 0.75140(9) 0.0248(6) Uani 1.000000 .
H10A H 1.1070(3) 0.43805(16) 0.74206(9) 0.0298(7) Uiso 1.000000 R
C11A C 0.9275(2) 0.38013(16) 0.72095(8) 0.0220(6) Uani 1.000000 .
C12A C 0.9162(2) 0.38232(15) 0.67317(8) 0.0211(5) Uani 1.000000 .
C13A C 1.0083(3) 0.40835(17) 0.64330(8) 0.0238(6) Uani 1.000000 .
H13A H 1.0931(3) 0.43483(17) 0.65236(8) 0.0286(7) Uiso 1.000000 R
C21A C 0.5852(2) 0.27146(16) 0.69621(8) 0.0220(6) Uani 1.000000 .
C22A C 0.5749(2) 0.18370(17) 0.68484(9) 0.0236(6) Uani 1.000000 .
C23A C 0.4459(2) 0.14464(16) 0.68157(9) 0.0248(6) Uani 1.000000 .
H23A H 0.4400(2) 0.08522(16) 0.67458(9) 0.0298(7) Uiso 1.000000 R
C24A C 0.3248(2) 0.18995(17) 0.68823(9) 0.0241(6) Uani 1.000000 .
C25A C 0.3376(3) 0.27607(17) 0.69991(9) 0.0244(6) Uani 1.000000 .
H25A H 0.2569(3) 0.30790(17) 0.70507(9) 0.0293(7) Uiso 1.000000 R
C26A C 0.4649(2) 0.31748(16) 0.70432(8) 0.0214(5) Uani 1.000000 .
C27A C 0.7026(3) 0.13007(17) 0.67860(10) 0.0279(6) Uani 1.000000 .
H27A H 0.7817(3) 0.17057(17) 0.67661(10) 0.0334(8) Uiso 1.000000 R
C28A C 0.1868(3) 0.14569(17) 0.68310(10) 0.0282(6) Uani 1.000000 .
H28A H 0.2041(3) 0.08234(17) 0.68340(10) 0.0339(7) Uiso 1.000000 R
C29A C 0.4718(3) 0.41060(16) 0.72000(9) 0.0249(6) Uani 1.000000 .
H29A H 0.5687(3) 0.43084(16) 0.71807(9) 0.0299(7) Uiso 1.000000 R
C30A C 0.7333(3) 0.07242(19) 0.71867(11) 0.0376(8) Uani 1.000000 .
H30a H 0.6531(8) 0.0363(9) 0.7235(4) 0.0564(11) Uiso 1.000000 GR
H30b H 0.8127(13) 0.0358(9) 0.7136(3) 0.0564(11) Uiso 1.000000 GR
H30c H 0.754(2) 0.10830(18) 0.74458(16) 0.0564(11) Uiso 1.000000 GR
C31A C 0.6924(3) 0.0772(2) 0.63636(11) 0.0416(8) Uani 1.000000 .
H31a H 0.7797(8) 0.0474(11) 0.6328(4) 0.0624(12) Uiso 1.000000 GR
H31b H 0.6184(15) 0.0349(9) 0.6379(3) 0.0624(12) Uiso 1.000000 GR
H31c H 0.673(2) 0.1154(3) 0.61129(13) 0.0624(12) Uiso 1.000000 GR
C32A C 0.1115(3) 0.1677(2) 0.63915(10) 0.0369(7) Uani 1.000000 .
H32a H 0.0262(11) 0.1343(10) 0.6358(3) 0.0554(11) Uiso 1.000000 GR
H32b H 0.0896(18) 0.2292(3) 0.6383(3) 0.0554(11) Uiso 1.000000 GR
H32c H 0.1704(9) 0.1537(12) 0.61519(10) 0.0554(11) Uiso 1.000000 GR
C33A C 0.0948(3) 0.16572(18) 0.72057(10) 0.0334(7) Uani 1.000000 .
H33a H 0.0689(16) 0.2266(3) 0.7195(4) 0.0501(10) Uiso 1.000000 GR
H33b H 0.0118(9) 0.1301(9) 0.7177(4) 0.0501(10) Uiso 1.000000 GR
H33c H 0.1447(7) 0.1534(11) 0.74863(10) 0.0501(10) Uiso 1.000000 GR
C34A C 0.3789(3) 0.46978(17) 0.69120(9) 0.0284(6) Uani 1.000000 .
H34a H 0.4023(13) 0.4642(9) 0.66056(12) 0.0426(9) Uiso 1.000000 GR
H34b H 0.2826(3) 0.4535(8) 0.6939(5) 0.0426(9) Uiso 1.000000 GR
H34c H 0.3925(14) 0.5295(2) 0.7007(4) 0.0426(9) Uiso 1.000000 GR
C35A C 0.4363(3) 0.41581(17) 0.76817(9) 0.0294(6) Uani 1.000000 .
H35a H 0.3430(8) 0.3939(11) 0.77119(13) 0.0441(10) Uiso 1.000000 GR
H35b H 0.5018(12) 0.3811(9) 0.78615(12) 0.0441(10) Uiso 1.000000 GR
H35c H 0.4413(18) 0.4758(2) 0.77797(19) 0.0441(10) Uiso 1.000000 GR
C1B C 0.9701(2) 0.38595(16) 0.52503(8) 0.0227(6) Uani 1.000000 .
C2B C 0.8410(2) 0.35195(16) 0.53722(8) 0.0228(6) Uani 1.000000 .
C3B C 0.7475(2) 0.32001(16) 0.50549(9) 0.0234(6) Uani 1.000000 .
H3Ba H 0.6616(2) 0.29744(16) 0.51327(9) 0.0280(7) Uiso 1.000000 R
C4B C 0.7824(2) 0.32171(16) 0.46158(9) 0.0223(6) Uani 1.000000 .
C5B C 0.7110(2) 0.28992(16) 0.42316(9) 0.0230(6) Uani 1.000000 .
C6B C 0.7927(2) 0.30823(16) 0.38652(9) 0.0230(6) Uani 1.000000 .
C7B C 0.7723(3) 0.28983(17) 0.34185(8) 0.0264(6) Uani 1.000000 .
H7B H 0.6928(3) 0.25944(17) 0.33106(8) 0.0316(7) Uiso 1.000000 R
C8B C 0.8709(3) 0.31694(18) 0.31332(9) 0.0295(6) Uani 1.000000 .
H8B H 0.8583(3) 0.30437(18) 0.28292(9) 0.0355(8) Uiso 1.000000 R
C9B C 0.9864(3) 0.36181(18) 0.32870(9) 0.0285(6) Uani 1.000000 .
H9B H 1.0512(3) 0.38048(18) 0.30865(9) 0.0342(7) Uiso 1.000000 R
C10B C 1.0092(3) 0.38008(17) 0.37338(9) 0.0248(6) Uani 1.000000 .
H10B H 1.0882(3) 0.41148(17) 0.38365(9) 0.0298(7) Uiso 1.000000 R
C11B C 0.9149(2) 0.35172(16) 0.40245(9) 0.0226(6) Uani 1.000000 .
C12B C 0.9113(2) 0.35881(16) 0.44970(8) 0.0220(6) Uani 1.000000 .
C13B C 1.0057(3) 0.39061(16) 0.48126(9) 0.0236(6) Uani 1.000000 .
H13B H 1.0909(3) 0.41449(16) 0.47359(9) 0.0284(7) Uiso 1.000000 R
C21B C 0.5758(2) 0.24529(16) 0.42275(8) 0.0224(6) Uani 1.000000 .
C22B C 0.5711(2) 0.15725(17) 0.43403(8) 0.0242(6) Uani 1.000000 .
C23B C 0.4425(2) 0.11738(17) 0.43504(9) 0.0250(6) Uani 1.000000 .
H23B H 0.4389(2) 0.05783(17) 0.44175(9) 0.0300(7) Uiso 1.000000 R
C24B C 0.3202(2) 0.16150(17) 0.42663(8) 0.0233(6) Uani 1.000000 .
C25B C 0.3271(3) 0.24815(16) 0.41597(9) 0.0258(6) Uani 1.000000 .
H25B H 0.2441(3) 0.27927(16) 0.41046(9) 0.0310(7) Uiso 1.000000 R
C26B C 0.4531(2) 0.29127(16) 0.41309(9) 0.0243(6) Uani 1.000000 .
C27B C 0.7010(3) 0.10608(18) 0.44481(9) 0.0297(6) Uani 1.000000 .
H27B H 0.7809(3) 0.14558(18) 0.44173(9) 0.0356(8) Uiso 1.000000 R
C28B C 0.1830(3) 0.11507(17) 0.42788(9) 0.0252(6) Uani 1.000000 .
H28B H 0.2034(3) 0.05229(17) 0.43083(9) 0.0302(7) Uiso 1.000000 R
C29B C 0.4542(3) 0.38484(17) 0.39953(10) 0.0309(7) Uani 1.000000 .
H29B H 0.5525(3) 0.40208(17) 0.39734(10) 0.0370(8) Uiso 1.000000 R
C30B C 0.7172(3) 0.0313(2) 0.41335(11) 0.0437(8) Uani 1.000000 .
H30d H 0.8016(12) -0.0003(8) 0.4218(4) 0.0656(13) Uiso 1.000000 GR
H30e H 0.6379(11) -0.0073(7) 0.4146(5) 0.0656(13) Uiso 1.000000 GR
H30f H 0.722(2) 0.0534(2) 0.38344(15) 0.0656(13) Uiso 1.000000 GR
C31B C 0.7062(3) 0.0748(2) 0.49225(11) 0.0455(9) Uani 1.000000 .
H31d H 0.6303(14) 0.0346(11) 0.4961(2) 0.0682(13) Uiso 1.000000 GR
H31e H 0.7939(10) 0.0457(12) 0.4992(2) 0.0682(13) Uiso 1.000000 GR
H31f H 0.698(2) 0.1241(3) 0.51190(12) 0.0682(13) Uiso 1.000000 GR
C32B C 0.0927(3) 0.12693(18) 0.38581(9) 0.0304(7) Uani 1.000000 .
H32d H 0.0120(10) 0.0895(9) 0.3865(3) 0.0456(10) Uiso 1.000000 GR
H32e H 0.0628(15) 0.1870(3) 0.3834(3) 0.0456(10) Uiso 1.000000 GR
H32f H 0.1453(6) 0.1120(11) 0.36049(10) 0.0456(10) Uiso 1.000000 GR
C33B C 0.1048(3) 0.14158(18) 0.46791(10) 0.0320(7) Uani 1.000000 .
H33d H 0.0827(17) 0.2030(3) 0.4660(3) 0.0480(10) Uiso 1.000000 GR
H33e H 0.0196(10) 0.1082(9) 0.4685(3) 0.0480(10) Uiso 1.000000 GR
H33f H 0.1621(8) 0.1305(11) 0.49471(10) 0.0480(10) Uiso 1.000000 GR
C34B C 0.3820(3) 0.3972(2) 0.35418(10) 0.0393(8) Uani 1.000000 .
H34d H 0.4339(12) 0.3673(11) 0.33220(14) 0.0590(12) Uiso 1.000000 GR
H34e H 0.2888(8) 0.3734(12) 0.3541(2) 0.0590(12) Uiso 1.000000 GR
H34f H 0.3772(18) 0.4586(2) 0.3472(3) 0.0590(12) Uiso 1.000000 GR
C35B C 0.3934(3) 0.44256(19) 0.43405(11) 0.0396(8) Uani 1.000000 .
H35d H 0.2967(7) 0.4274(9) 0.4370(5) 0.0595(11) Uiso 1.000000 GR
H35e H 0.4447(14) 0.4344(10) 0.46228(19) 0.0595(11) Uiso 1.000000 GR
H35f H 0.4000(19) 0.5028(2) 0.4250(3) 0.0595(11) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C1A N1 C1 124.5(2) . . ?
C1B N1 C1 125.4(2) . . ?
C1B N1 C1A 109.6(2) . . ?
H1a C1 N1 108.91(14) . . ?
H1b C1 N1 108.91(14) . . ?
H1b C1 H1a 107.7 . . ?
C2 C1 N1 113.3(2) . . ?
C2 C1 H1a 108.91(15) . . ?
C2 C1 H1b 108.91(14) . . ?
H2a C2 C1 108.63(13) . . ?
H2b C2 C1 108.63(15) . . ?
H2b C2 H2a 107.6 . . ?
C3 C2 C1 114.5(2) . . ?
C3 C2 H2a 108.63(15) . . ?
C3 C2 H2b 108.63(16) . . ?
H3a C3 C2 109.09(15) . . ?
H3b C3 C2 109.09(16) . . ?
H3b C3 H3a 107.8 . . ?
C4 C3 C2 112.5(2) . . ?
C4 C3 H3a 109.09(16) . . ?
C4 C3 H3b 109.09(17) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C2A C1A N1 109.0(2) . . ?
C13A C1A N1 128.8(2) . . ?
C13A C1A C2A 122.2(2) . . ?
C3A C2A C1A 120.3(2) . . ?
C2B C2A C1A 106.3(2) . . ?
C2B C2A C3A 133.4(2) . . ?
H3Aa C3A C2A 120.97(14) . . ?
C4A C3A C2A 118.1(2) . . ?
C4A C3A H3Aa 120.97(15) . . ?
C5A C4A C3A 130.0(2) . . ?
C12A C4A C3A 120.7(2) . . ?
C12A C4A C5A 109.3(2) . . ?
C6A C5A C4A 107.7(2) . . ?
C21A C5A C4A 124.8(2) . . ?
C21A C5A C6A 127.5(2) . . ?
C7A C6A C5A 131.6(2) . . ?
C11A C6A C5A 108.3(2) . . ?
C11A C6A C7A 120.1(2) . . ?
H7A C7A C6A 120.47(14) . . ?
C8A C7A C6A 119.1(2) . . ?
C8A C7A H7A 120.47(17) . . ?
H8A C8A C7A 119.77(17) . . ?
C9A C8A C7A 120.5(3) . . ?
C9A C8A H8A 119.77(15) . . ?
H9A C9A C8A 119.65(15) . . ?
C10A C9A C8A 120.7(2) . . ?
C10A C9A H9A 119.65(15) . . ?
H10A C10A C9A 120.10(15) . . ?
C11A C10A C9A 119.8(2) . . ?
C11A C10A H10A 120.10(16) . . ?
C10A C11A C6A 119.9(2) . . ?
C12A C11A C6A 107.7(2) . . ?
C12A C11A C10A 132.4(2) . . ?
C11A C12A C4A 107.0(2) . . ?
C13A C12A C4A 121.7(2) . . ?
C13A C12A C11A 130.9(2) . . ?
C12A C13A C1A 116.9(2) . . ?
H13A C13A C1A 121.53(15) . . ?
H13A C13A C12A 121.53(14) . . ?
C22A C21A C5A 120.2(2) . . ?
C26A C21A C5A 120.6(2) . . ?
C26A C21A C22A 119.2(2) . . ?
C23A C22A C21A 119.4(2) . . ?
C27A C22A C21A 121.0(2) . . ?
C27A C22A C23A 119.5(2) . . ?
H23A C23A C22A 118.86(15) . . ?
C24A C23A C22A 122.3(2) . . ?
C24A C23A H23A 118.86(14) . . ?
C25A C24A C23A 117.3(2) . . ?
C28A C24A C23A 120.5(2) . . ?
C28A C24A C25A 122.2(2) . . ?
H25A C25A C24A 118.81(15) . . ?
C26A C25A C24A 122.4(2) . . ?
C26A C25A H25A 118.81(15) . . ?
C25A C26A C21A 119.5(2) . . ?
C29A C26A C21A 121.1(2) . . ?
C29A C26A C25A 119.4(2) . . ?
H27A C27A C22A 107.51(14) . . ?
C30A C27A C22A 110.2(2) . . ?
C30A C27A H27A 107.51(14) . . ?
C31A C27A C22A 112.8(2) . . ?
C31A C27A H27A 107.51(16) . . ?
C31A C27A C30A 111.1(2) . . ?
H28A C28A C24A 107.47(14) . . ?
C32A C28A C24A 111.6(2) . . ?
C32A C28A H28A 107.47(15) . . ?
C33A C28A C24A 112.7(2) . . ?
C33A C28A H28A 107.47(15) . . ?
C33A C28A C32A 109.9(2) . . ?
H29A C29A C26A 107.78(13) . . ?
C34A C29A C26A 112.1(2) . . ?
C34A C29A H29A 107.78(14) . . ?
C35A C29A C26A 110.1(2) . . ?
C35A C29A H29A 107.78(13) . . ?
C35A C29A C34A 111.1(2) . . ?
H30a C30A C27A 109.5 . . ?
H30b C30A C27A 109.5 . . ?
H30b C30A H30a 109.5 . . ?
H30c C30A C27A 109.5 . . ?
H30c C30A H30a 109.5 . . ?
H30c C30A H30b 109.5 . . ?
H31a C31A C27A 109.5 . . ?
H31b C31A C27A 109.5 . . ?
H31b C31A H31a 109.5 . . ?
H31c C31A C27A 109.5 . . ?
H31c C31A H31a 109.5 . . ?
H31c C31A H31b 109.5 . . ?
H32a C32A C28A 109.5 . . ?
H32b C32A C28A 109.5 . . ?
H32b C32A H32a 109.5 . . ?
H32c C32A C28A 109.5 . . ?
H32c C32A H32a 109.5 . . ?
H32c C32A H32b 109.5 . . ?
H33a C33A C28A 109.5 . . ?
H33b C33A C28A 109.5 . . ?
H33b C33A H33a 109.5 . . ?
H33c C33A C28A 109.5 . . ?
H33c C33A H33a 109.5 . . ?
H33c C33A H33b 109.5 . . ?
H34a C34A C29A 109.5 . . ?
H34b C34A C29A 109.5 . . ?
H34b C34A H34a 109.5 . . ?
H34c C34A C29A 109.5 . . ?
H34c C34A H34a 109.5 . . ?
H34c C34A H34b 109.5 . . ?
H35a C35A C29A 109.5 . . ?
H35b C35A C29A 109.5 . . ?
H35b C35A H35a 109.5 . . ?
H35c C35A C29A 109.5 . . ?
H35c C35A H35a 109.5 . . ?
H35c C35A H35b 109.5 . . ?
C2B C1B N1 108.5(2) . . ?
C13B C1B N1 129.1(2) . . ?
C13B C1B C2B 122.4(2) . . ?
C1B C2B C2A 106.6(2) . . ?
C3B C2B C2A 133.2(2) . . ?
C3B C2B C1B 120.2(2) . . ?
H3Ba C3B C2B 120.75(15) . . ?
C4B C3B C2B 118.5(2) . . ?
C4B C3B H3Ba 120.75(14) . . ?
C5B C4B C3B 130.6(2) . . ?
C12B C4B C3B 120.6(2) . . ?
C12B C4B C5B 108.9(2) . . ?
C6B C5B C4B 107.9(2) . . ?
C21B C5B C4B 124.2(2) . . ?
C21B C5B C6B 127.9(2) . . ?
C7B C6B C5B 131.7(2) . . ?
C11B C6B C5B 108.4(2) . . ?
C11B C6B C7B 119.9(2) . . ?
H7B C7B C6B 120.58(15) . . ?
C8B C7B C6B 118.8(2) . . ?
C8B C7B H7B 120.58(15) . . ?
H8B C8B C7B 119.52(15) . . ?
C9B C8B C7B 121.0(3) . . ?
C9B C8B H8B 119.52(17) . . ?
H9B C9B C8B 119.52(17) . . ?
C10B C9B C8B 121.0(3) . . ?
C10B C9B H9B 119.52(16) . . ?
H10B C10B C9B 120.46(16) . . ?
C11B C10B C9B 119.1(2) . . ?
C11B C10B H10B 120.46(15) . . ?
C10B C11B C6B 120.1(2) . . ?
C12B C11B C6B 107.9(2) . . ?
C12B C11B C10B 131.9(2) . . ?
C11B C12B C4B 106.9(2) . . ?
C13B C12B C4B 121.3(2) . . ?
C13B C12B C11B 131.8(2) . . ?
C12B C13B C1B 117.0(2) . . ?
H13B C13B C1B 121.50(14) . . ?
H13B C13B C12B 121.50(16) . . ?
C22B C21B C5B 119.4(2) . . ?
C26B C21B C5B 120.3(2) . . ?
C26B C21B C22B 120.2(2) . . ?
C23B C22B C21B 118.5(2) . . ?
C27B C22B C21B 121.6(2) . . ?
C27B C22B C23B 120.0(2) . . ?
H23B C23B C22B 118.76(15) . . ?
C24B C23B C22B 122.5(2) . . ?
C24B C23B H23B 118.76(15) . . ?
C25B C24B C23B 118.1(2) . . ?
C28B C24B C23B 120.5(2) . . ?
C28B C24B C25B 121.4(2) . . ?
H25B C25B C24B 118.91(15) . . ?
C26B C25B C24B 122.2(2) . . ?
C26B C25B H25B 118.91(15) . . ?
C25B C26B C21B 118.5(2) . . ?
C29B C26B C21B 121.7(2) . . ?
C29B C26B C25B 119.7(2) . . ?
H27B C27B C22B 107.54(14) . . ?
C30B C27B C22B 112.3(2) . . ?
C30B C27B H27B 107.54(16) . . ?
C31B C27B C22B 110.8(2) . . ?
C31B C27B H27B 107.54(16) . . ?
C31B C27B C30B 110.9(3) . . ?
H28B C28B C24B 107.22(14) . . ?
C32B C28B C24B 112.7(2) . . ?
C32B C28B H28B 107.22(14) . . ?
C33B C28B C24B 111.7(2) . . ?
C33B C28B H28B 107.22(15) . . ?
C33B C28B C32B 110.5(2) . . ?
H29B C29B C26B 107.34(14) . . ?
C34B C29B C26B 111.0(2) . . ?
C34B C29B H29B 107.34(15) . . ?
C35B C29B C26B 111.5(2) . . ?
C35B C29B H29B 107.34(15) . . ?
C35B C29B C34B 112.0(2) . . ?
H30d C30B C27B 109.5 . . ?
H30e C30B C27B 109.5 . . ?
H30e C30B H30d 109.5 . . ?
H30f C30B C27B 109.5 . . ?
H30f C30B H30d 109.5 . . ?
H30f C30B H30e 109.5 . . ?
H31d C31B C27B 109.5 . . ?
H31e C31B C27B 109.5 . . ?
H31e C31B H31d 109.5 . . ?
H31f C31B C27B 109.5 . . ?
H31f C31B H31d 109.5 . . ?
H31f C31B H31e 109.5 . . ?
H32d C32B C28B 109.5 . . ?
H32e C32B C28B 109.5 . . ?
H32e C32B H32d 109.5 . . ?
H32f C32B C28B 109.5 . . ?
H32f C32B H32d 109.5 . . ?
H32f C32B H32e 109.5 . . ?
H33d C33B C28B 109.5 . . ?
H33e C33B C28B 109.5 . . ?
H33e C33B H33d 109.5 . . ?
H33f C33B C28B 109.5 . . ?
H33f C33B H33d 109.5 . . ?
H33f C33B H33e 109.5 . . ?
H34d C34B C29B 109.5 . . ?
H34e C34B C29B 109.5 . . ?
H34e C34B H34d 109.5 . . ?
H34f C34B C29B 109.5 . . ?
H34f C34B H34d 109.5 . . ?
H34f C34B H34e 109.5 . . ?
H35d C35B C29B 109.5 . . ?
H35e C35B C29B 109.5 . . ?
H35e C35B H35d 109.5 . . ?
H35f C35B C29B 109.5 . . ?
H35f C35B H35d 109.5 . . ?
H35f C35B H35e 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
N1 C1 1.468(3) . ?
N1 C1A 1.377(3) . ?
N1 C1B 1.385(3) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.524(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C2 C3 1.521(4) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C1A C2A 1.432(3) . ?
C1A C13A 1.404(4) . ?
C2A C3A 1.388(4) . ?
C2A C2B 1.447(4) . ?
C3A H3Aa 0.9500 . ?
C3A C4A 1.403(4) . ?
C4A C5A 1.417(4) . ?
C4A C12A 1.440(3) . ?
C5A C6A 1.450(3) . ?
C5A C21A 1.480(3) . ?
C6A C7A 1.393(4) . ?
C6A C11A 1.432(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.407(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.381(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.389(3) . ?
C11A C12A 1.458(4) . ?
C12A C13A 1.377(4) . ?
C13A H13A 0.9500 . ?
C21A C22A 1.411(4) . ?
C21A C26A 1.407(3) . ?
C22A C23A 1.395(3) . ?
C22A C27A 1.519(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.399(3) . ?
C24A C25A 1.391(4) . ?
C24A C28A 1.510(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.397(3) . ?
C26A C29A 1.526(3) . ?
C27A H27A 1.0000 . ?
C27A C30A 1.533(4) . ?
C27A C31A 1.529(4) . ?
C28A H28A 1.0000 . ?
C28A C32A 1.532(4) . ?
C28A C33A 1.526(4) . ?
C29A H29A 1.0000 . ?
C29A C34A 1.533(3) . ?
C29A C35A 1.533(4) . ?
C30A H30a 0.9800 . ?
C30A H30b 0.9800 . ?
C30A H30c 0.9800 . ?
C31A H31a 0.9800 . ?
C31A H31b 0.9800 . ?
C31A H31c 0.9800 . ?
C32A H32a 0.9800 . ?
C32A H32b 0.9800 . ?
C32A H32c 0.9800 . ?
C33A H33a 0.9800 . ?
C33A H33b 0.9800 . ?
C33A H33c 0.9800 . ?
C34A H34a 0.9800 . ?
C34A H34b 0.9800 . ?
C34A H34c 0.9800 . ?
C35A H35a 0.9800 . ?
C35A H35b 0.9800 . ?
C35A H35c 0.9800 . ?
C1B C2B 1.433(3) . ?
C1B C13B 1.403(4) . ?
C2B C3B 1.384(3) . ?
C3B H3Ba 0.9500 . ?
C3B C4B 1.403(4) . ?
C4B C5B 1.419(3) . ?
C4B C12B 1.447(3) . ?
C5B C6B 1.439(4) . ?
C5B C21B 1.488(3) . ?
C6B C7B 1.398(4) . ?
C6B C11B 1.430(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.398(4) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.384(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.400(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.386(4) . ?
C11B C12B 1.450(4) . ?
C12B C13B 1.386(3) . ?
C13B H13B 0.9500 . ?
C21B C22B 1.414(4) . ?
C21B C26B 1.410(3) . ?
C22B C23B 1.400(3) . ?
C22B C27B 1.516(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.387(3) . ?
C24B C25B 1.390(4) . ?
C24B C28B 1.521(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.406(4) . ?
C26B C29B 1.514(4) . ?
C27B H27B 1.0000 . ?
C27B C30B 1.523(4) . ?
C27B C31B 1.527(4) . ?
C28B H28B 1.0000 . ?
C28B C32B 1.527(3) . ?
C28B C33B 1.534(4) . ?
C29B H29B 1.0000 . ?
C29B C34B 1.529(4) . ?
C29B C35B 1.530(4) . ?
C30B H30d 0.9800 . ?
C30B H30e 0.9800 . ?
C30B H30f 0.9800 . ?
C31B H31d 0.9800 . ?
C31B H31e 0.9800 . ?
C31B H31f 0.9800 . ?
C32B H32d 0.9800 . ?
C32B H32e 0.9800 . ?
C32B H32f 0.9800 . ?
C33B H33d 0.9800 . ?
C33B H33e 0.9800 . ?
C33B H33f 0.9800 . ?
C34B H34d 0.9800 . ?
C34B H34e 0.9800 . ?
C34B H34f 0.9800 . ?
C35B H35d 0.9800 . ?
C35B H35e 0.9800 . ?
C35B H35f 0.9800 . ?
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
N1 C1 C2 C3 59.3(3) . . . . ?
N1 C1A C2A C3A 177.4(2) . . . . ?
N1 C1A C2A C2B -0.0(2) . . . . ?
N1 C1A C13A C12A -177.5(3) . . . . ?
N1 C1B C2B C2A -0.3(2) . . . . ?
N1 C1B C2B C3B -178.1(2) . . . . ?
N1 C1B C13B C12B 178.4(3) . . . . ?
C1 C2 C3 C4 176.4(2) . . . . ?
C1A C2A C3A C4A 0.1(3) . . . . ?
C1A C2A C2B C1B 0.2(2) . . . . ?
C1A C2A C2B C3B 177.58(19) . . . . ?
C1A C13A C12A C4A 0.1(3) . . . . ?
C1A C13A C12A C11A 173.5(2) . . . . ?
C2A C3A C4A C5A -174.3(2) . . . . ?
C2A C3A C4A C12A 2.1(3) . . . . ?
C2A C2B C1B C13B 179.51(19) . . . . ?
C2A C2B C3B C4B -177.0(3) . . . . ?
C3A C4A C5A C6A 175.0(3) . . . . ?
C3A C4A C5A C21A -3.3(3) . . . . ?
C3A C4A C12A C11A -177.1(3) . . . . ?
C3A C4A C12A C13A -2.3(3) . . . . ?
C4A C5A C6A C7A -174.0(2) . . . . ?
C4A C5A C6A C11A 2.8(2) . . . . ?
C4A C5A C21A C22A 75.9(3) . . . . ?
C4A C5A C21A C26A -100.8(3) . . . . ?
C4A C12A C11A C6A 1.7(2) . . . . ?
C4A C12A C11A C10A 177.9(2) . . . . ?
C5A C6A C7A C8A 177.3(3) . . . . ?
C5A C6A C11A C10A -179.5(2) . . . . ?
C5A C6A C11A C12A -2.8(2) . . . . ?
C5A C21A C22A C23A -176.2(2) . . . . ?
C5A C21A C22A C27A 7.2(3) . . . . ?
C5A C21A C26A C25A 175.1(2) . . . . ?
C5A C21A C26A C29A -7.9(3) . . . . ?
C6A C7A C8A C9A 0.4(3) . . . . ?
C6A C11A C10A C9A 2.6(3) . . . . ?
C6A C11A C12A C13A -172.4(2) . . . . ?
C7A C8A C9A C10A -0.0(3) . . . . ?
C8A C9A C10A C11A -1.5(3) . . . . ?
C9A C10A C11A C12A -173.1(2) . . . . ?
C10A C11A C12A C13A 3.8(4) . . . . ?
C21A C22A C23A C24A 1.5(3) . . . . ?
C21A C22A C27A C30A 103.2(3) . . . . ?
C21A C22A C27A C31A -132.0(3) . . . . ?
C21A C26A C25A C24A 0.8(3) . . . . ?
C21A C26A C29A C34A 127.3(3) . . . . ?
C21A C26A C29A C35A -108.5(3) . . . . ?
C22A C23A C24A C25A -2.2(3) . . . . ?
C22A C23A C24A C28A 178.3(3) . . . . ?
C23A C24A C25A C26A 1.0(3) . . . . ?
C23A C24A C28A C32A -101.8(3) . . . . ?
C23A C24A C28A C33A 134.0(3) . . . . ?
C24A C25A C26A C29A -176.2(3) . . . . ?
C25A C26A C29A C34A -55.7(3) . . . . ?
C25A C26A C29A C35A 68.5(3) . . . . ?
C1B C2B C3B C4B 0.1(3) . . . . ?
C1B C13B C12B C4B -0.6(3) . . . . ?
C1B C13B C12B C11B -178.6(2) . . . . ?
C2B C3B C4B C5B 176.4(2) . . . . ?
C2B C3B C4B C12B -2.1(3) . . . . ?
C3B C4B C5B C6B -179.8(3) . . . . ?
C3B C4B C5B C21B -0.3(3) . . . . ?
C3B C4B C12B C11B -179.1(2) . . . . ?
C3B C4B C12B C13B 2.5(3) . . . . ?
C4B C5B C6B C7B 178.7(2) . . . . ?
C4B C5B C6B C11B -0.2(2) . . . . ?
C4B C5B C21B C22B -80.5(3) . . . . ?
C4B C5B C21B C26B 96.7(3) . . . . ?
C4B C12B C11B C6B -2.1(2) . . . . ?
C4B C12B C11B C10B 176.33(19) . . . . ?
C5B C6B C7B C8B 179.3(3) . . . . ?
C5B C6B C11B C10B -177.2(2) . . . . ?
C5B C6B C11B C12B 1.4(2) . . . . ?
C5B C21B C22B C23B 177.6(2) . . . . ?
C5B C21B C22B C27B -2.5(3) . . . . ?
C5B C21B C26B C25B -175.7(2) . . . . ?
C5B C21B C26B C29B 4.7(3) . . . . ?
C6B C7B C8B C9B -0.5(3) . . . . ?
C6B C11B C10B C9B -3.1(3) . . . . ?
C6B C11B C12B C13B 176.0(2) . . . . ?
C7B C8B C9B C10B 1.1(3) . . . . ?
C8B C9B C10B C11B 0.7(3) . . . . ?
C9B C10B C11B C12B 178.6(2) . . . . ?
C10B C11B C12B C13B -5.5(4) . . . . ?
C21B C22B C23B C24B -1.9(3) . . . . ?
C21B C22B C27B C30B -119.0(3) . . . . ?
C21B C22B C27B C31B 116.4(3) . . . . ?
C21B C26B C25B C24B -2.1(3) . . . . ?
C21B C26B C29B C34B 120.7(3) . . . . ?
C21B C26B C29B C35B -113.6(3) . . . . ?
C22B C23B C24B C25B 1.3(3) . . . . ?
C22B C23B C24B C28B 179.7(3) . . . . ?
C23B C24B C25B C26B 0.7(3) . . . . ?
C23B C24B C28B C32B -126.1(3) . . . . ?
C23B C24B C28B C33B 108.9(3) . . . . ?
C24B C25B C26B C29B 177.5(3) . . . . ?
C25B C26B C29B C34B -58.9(3) . . . . ?
C25B C26B C29B C35B 66.8(3) . . . . ?
