#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:05:53 +0300 (Thu, 18 May 2023) $
#$Revision: 283841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713081.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_7713081
loop_
_publ_author_name
'Ghosh, Kowsik'
'Ovchinnikov, Alexander'
'Baitinger, Michael'
'Krnel, Mitja'
'Burkhardt, Ulrich'
'Grin, Yuri'
'Bobev, Svilen'
_publ_section_title
;
 Lithium metal atoms fill vacancies in the germanium network of a type-I
 clathrate: Synthesis and structural characterization of Ba8Li5Ge41
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01168B
_journal_year                    2023
_chemical_formula_moiety         'C46 H48 N4 O2 Zn2'
_chemical_formula_sum            'C46 H48 N4 O2 Zn2'
_chemical_formula_weight         819.62
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.970(4)
_cell_angle_beta                 99.773(4)
_cell_angle_gamma                102.037(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5813(6)
_cell_length_b                   9.6302(7)
_cell_length_c                   12.5497(9)
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    110.0(1)
_cell_measurement_theta_max      66.80
_cell_measurement_theta_min      3.63
_cell_volume                     983.15(12)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'QUAZAR MX multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11389
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.845
_diffrn_reflns_theta_max         66.845
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Cu
_diffrn_source_type              'high brilliance microfocus sealed tube, Cu'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1523 before and 0.1083 after correction.
The Ratio of minimum to maximum transmission is 0.5663.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1879P)²+6.1698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2739
_reflns_number_total             3446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01168b2.cif
_cod_data_source_block           compound_5c
_cod_database_code               7713081
_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   0.930
_shelx_estimated_absorpt_t_min   0.810
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6), C6'(H6'),
 C8'(H8'), C9'(H9'), C10'(H10')
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_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
Zn1 Zn 0.59023(14) 0.42194(12) 0.07593(10) 0.0392(5) Uani 1 1 d . . . . .
O1 O 0.6162(7) 0.6278(6) 0.0439(5) 0.0409(14) Uani 1 1 d . . . . .
N1 N 0.4932(9) 0.5107(7) 0.2029(6) 0.0394(16) Uani 1 1 d . . . . .
N2 N 0.3077(9) 0.3153(8) 0.2294(6) 0.0425(17) Uani 1 1 d . . . . .
C1 C 0.5593(11) 0.6625(10) 0.2237(8) 0.045(2) Uani 1 1 d . . . . .
C1' C 0.2355(10) 0.5450(9) 0.2557(7) 0.0382(18) Uani 1 1 d . . . . .
C2 C 0.6245(11) 0.7187(10) 0.1383(8) 0.044(2) Uani 1 1 d . . . . .
C2' C 0.2112(10) 0.5790(9) 0.3642(8) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.7001(12) 0.8659(10) 0.1558(9) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.744610 0.905063 0.098967 0.058 Uiso 1 1 calc R U . . .
C3' C 0.2899(11) 0.5277(9) 0.4549(8) 0.042(2) Uani 1 1 d . . . . .
H3' H 0.362775 0.468175 0.442519 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7109(11) 0.9542(9) 0.2532(9) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.757929 1.054627 0.262024 0.057 Uiso 1 1 calc R U . . .
C4' C 0.2650(12) 0.5602(10) 0.5576(8) 0.049(2) Uani 1 1 d . . . . .
H4' H 0.318388 0.523757 0.616383 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6533(12) 0.8984(10) 0.3402(9) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.666618 0.958825 0.409290 0.060 Uiso 1 1 calc R U . . .
C5' C 0.1560(12) 0.6512(10) 0.5761(8) 0.049(2) Uani 1 1 d . . . . .
H5' H 0.138729 0.676803 0.648286 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5766(11) 0.7533(10) 0.3234(9) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.534870 0.714976 0.381351 0.055 Uiso 1 1 calc R U . . .
C6' C 0.0764(12) 0.7017(10) 0.4911(9) 0.050(2) Uani 1 1 d . . . . .
H6' H 0.004956 0.761963 0.505397 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3554(11) 0.4575(10) 0.2301(7) 0.042(2) Uani 1 1 d . . . . .
C7' C 0.0984(11) 0.6660(9) 0.3832(8) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.4120(11) 0.2128(9) 0.2135(8) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.524584 0.253186 0.255931 0.051 Uiso 1 1 calc R U . . .
H8B H 0.414371 0.185504 0.134863 0.051 Uiso 1 1 calc R U . . .
C8' C 0.0148(12) 0.7127(9) 0.2936(8) 0.046(2) Uani 1 1 d . . . . .
H8' H -0.060400 0.770211 0.305143 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1455(11) 0.2416(10) 0.2431(9) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.058225 0.261661 0.189297 0.057 Uiso 1 1 calc R U . . .
H9B H 0.129411 0.271935 0.318342 0.057 Uiso 1 1 calc R U . . .
C9' C 0.0412(12) 0.6759(9) 0.1896(9) 0.048(2) Uani 1 1 d . . . . .
H9' H -0.017533 0.706043 0.129366 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1480(12) 0.0836(10) 0.2224(10) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.107101 0.040346 0.143628 0.064 Uiso 1 1 calc R U . . .
H10B H 0.081309 0.028685 0.266675 0.064 Uiso 1 1 calc R U . . .
C10' C 0.1530(11) 0.5953(10) 0.1727(8) 0.044(2) Uani 1 1 d . . . . .
H10' H 0.173029 0.574127 0.100720 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3262(13) 0.0858(11) 0.2577(10) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.350197 -0.005215 0.225327 0.068 Uiso 1 1 calc R U . . .
H11B H 0.358846 0.100514 0.338797 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7565(12) 0.3061(10) 0.0865(8) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.859755 0.366920 0.077090 0.054 Uiso 1 1 calc R U . . .
H12B H 0.775459 0.284530 0.161882 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7194(13) 0.1652(9) 0.0062(9) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.619209 0.101872 0.015607 0.076 Uiso 1 1 calc R U . . .
H13B H 0.809730 0.118031 0.020011 0.076 Uiso 1 1 calc R U . . .
H13C H 0.705132 0.184365 -0.069108 0.076 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Zn1 Zn1 42.81(16) 2_665 2_665 ?
O1 Zn1 Zn1 42.57(17) . 2_665 ?
O1 Zn1 O1 85.4(2) 2_665 . ?
O1 Zn1 N1 81.0(3) . . ?
O1 Zn1 N1 97.4(3) 2_665 . ?
N1 Zn1 Zn1 88.9(2) . 2_665 ?
C12 Zn1 Zn1 143.1(3) . 2_665 ?
C12 Zn1 O1 127.7(3) . . ?
C12 Zn1 O1 124.3(3) . 2_665 ?
C12 Zn1 N1 127.5(4) . . ?
Zn1 O1 Zn1 94.6(2) 2_665 . ?
C2 O1 Zn1 108.6(5) . . ?
C2 O1 Zn1 119.5(5) . 2_665 ?
C1 N1 Zn1 107.2(6) . . ?
C7 N1 Zn1 127.4(6) . . ?
C7 N1 C1 120.4(8) . . ?
C7 N2 C8 123.8(7) . . ?
C7 N2 C9 124.6(8) . . ?
C9 N2 C8 111.6(7) . . ?
C2 C1 N1 115.7(8) . . ?
C6 C1 N1 124.8(9) . . ?
C6 C1 C2 119.3(8) . . ?
C2' C1' C7 121.4(8) . . ?
C10' C1' C2' 119.9(8) . . ?
C10' C1' C7 118.7(8) . . ?
O1 C2 C1 118.9(8) . . ?
O1 C2 C3 122.4(9) . . ?
C3 C2 C1 118.7(9) . . ?
C1' C2' C3' 123.3(8) . . ?
C1' C2' C7' 118.4(8) . . ?
C3' C2' C7' 118.3(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C2' C3' H3' 118.7 . . ?
C4' C3' C2' 122.6(8) . . ?
C4' C3' H3' 118.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3' C4' H4' 120.8 . . ?
C3' C4' C5' 118.5(9) . . ?
C5' C4' H4' 120.8 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C4' C5' H5' 119.6 . . ?
C6' C5' C4' 120.9(9) . . ?
C6' C5' H5' 119.6 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(10) . . ?
C5 C6 H6 119.2 . . ?
C5' C6' H6' 119.4 . . ?
C5' C6' C7' 121.3(9) . . ?
C7' C6' H6' 119.4 . . ?
N1 C7 N2 120.3(8) . . ?
N1 C7 C1' 123.9(8) . . ?
N2 C7 C1' 115.6(8) . . ?
C6' C7' C2' 118.3(9) . . ?
C6' C7' C8' 122.6(9) . . ?
C8' C7' C2' 119.0(9) . . ?
N2 C8 H8A 111.5 . . ?
N2 C8 H8B 111.5 . . ?
N2 C8 C11 101.5(7) . . ?
H8A C8 H8B 109.3 . . ?
C11 C8 H8A 111.5 . . ?
C11 C8 H8B 111.5 . . ?
C7' C8' H8' 119.7 . . ?
C9' C8' C7' 120.5(9) . . ?
C9' C8' H8' 119.7 . . ?
N2 C9 H9A 111.1 . . ?
N2 C9 H9B 111.1 . . ?
N2 C9 C10 103.3(8) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8' C9' H9' 120.0 . . ?
C8' C9' C10' 120.0(9) . . ?
C10' C9' H9' 120.0 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C9 C10 C11 103.4(8) . . ?
H10A C10 H10B 109.0 . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C1' C10' C9' 122.1(9) . . ?
C1' C10' H10' 119.0 . . ?
C9' C10' H10' 119.0 . . ?
C8 C11 H11A 111.1 . . ?
C8 C11 H11B 111.1 . . ?
C10 C11 C8 103.3(8) . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
Zn1 C12 H12A 108.0 . . ?
Zn1 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 Zn1 117.2(7) . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Zn1 Zn1 3.009(2) 2_665 ?
Zn1 O1 2.042(6) 2_665 ?
Zn1 O1 2.051(6) . ?
Zn1 N1 2.082(7) . ?
Zn1 C12 1.985(9) . ?
O1 C2 1.354(11) . ?
N1 C1 1.423(11) . ?
N1 C7 1.307(12) . ?
N2 C7 1.344(12) . ?
N2 C8 1.479(11) . ?
N2 C9 1.474(11) . ?
C1 C2 1.411(14) . ?
C1 C6 1.390(13) . ?
C1' C2' 1.416(13) . ?
C1' C7 1.507(12) . ?
C1' C10' 1.362(14) . ?
C2 C3 1.401(13) . ?
C2' C3' 1.424(13) . ?
C2' C7' 1.435(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(14) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.346(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(15) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.433(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(13) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.369(15) . ?
C6 H6 0.9500 . ?
C6' H6' 0.9500 . ?
C6' C7' 1.404(14) . ?
C7' C8' 1.408(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.516(14) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.372(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.513(13) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.379(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.513(14) . ?
C10' H10' 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Zn1 O1 C2 C1 -22.2(9) . . . . ?
Zn1 O1 C2 C1 84.6(9) 2_665 . . . ?
Zn1 O1 C2 C3 -97.5(9) 2_665 . . . ?
Zn1 O1 C2 C3 155.8(8) . . . . ?
Zn1 N1 C1 C2 19.3(9) . . . . ?
Zn1 N1 C1 C6 -154.6(8) . . . . ?
Zn1 N1 C7 N2 40.7(12) . . . . ?
Zn1 N1 C7 C1' -134.8(7) . . . . ?
O1 C2 C3 C4 -178.0(8) . . . . ?
N1 C1 C2 O1 1.7(12) . . . . ?
N1 C1 C2 C3 -176.3(8) . . . . ?
N1 C1 C6 C5 175.1(9) . . . . ?
N2 C8 C11 C10 36.4(10) . . . . ?
N2 C9 C10 C11 28.8(11) . . . . ?
C1 N1 C7 N2 -167.8(8) . . . . ?
C1 N1 C7 C1' 16.7(14) . . . . ?
C1 C2 C3 C4 -0.1(14) . . . . ?
C1' C2' C3' C4' -179.6(8) . . . . ?
C1' C2' C7' C6' -179.0(8) . . . . ?
C1' C2' C7' C8' 0.8(12) . . . . ?
C2 C1 C6 C5 1.4(14) . . . . ?
C2 C3 C4 C5 3.0(14) . . . . ?
C2' C1' C7 N1 -109.1(10) . . . . ?
C2' C1' C7 N2 75.2(10) . . . . ?
C2' C1' C10' C9' -1.9(13) . . . . ?
C2' C3' C4' C5' -0.6(14) . . . . ?
C2' C7' C8' C9' -0.2(13) . . . . ?
C3 C4 C5 C6 -3.7(14) . . . . ?
C3' C2' C7' C6' 2.8(12) . . . . ?
C3' C2' C7' C8' -177.5(8) . . . . ?
C3' C4' C5' C6' 1.3(14) . . . . ?
C4 C5 C6 C1 1.5(14) . . . . ?
C4' C5' C6' C7' 0.1(14) . . . . ?
C5' C6' C7' C2' -2.2(14) . . . . ?
C5' C6' C7' C8' 178.1(9) . . . . ?
C6 C1 C2 O1 175.9(8) . . . . ?
C6 C1 C2 C3 -2.1(13) . . . . ?
C6' C7' C8' C9' 179.5(9) . . . . ?
C7 N1 C1 C2 -137.4(9) . . . . ?
C7 N1 C1 C6 48.8(13) . . . . ?
C7 N2 C8 C11 161.5(9) . . . . ?
C7 N2 C9 C10 173.4(9) . . . . ?
C7 C1' C2' C3' -3.5(13) . . . . ?
C7 C1' C2' C7' 178.3(8) . . . . ?
C7 C1' C10' C9' 179.9(8) . . . . ?
C7' C2' C3' C4' -1.5(13) . . . . ?
C7' C8' C9' C10' -1.5(13) . . . . ?
C8 N2 C7 N1 8.4(14) . . . . ?
C8 N2 C7 C1' -175.7(8) . . . . ?
C8 N2 C9 C10 -6.0(11) . . . . ?
C8' C9' C10' C1' 2.6(14) . . . . ?
C9 N2 C7 N1 -170.9(9) . . . . ?
C9 N2 C7 C1' 4.9(13) . . . . ?
C9 N2 C8 C11 -19.0(10) . . . . ?
C9 C10 C11 C8 -41.2(11) . . . . ?
C10' C1' C2' C3' 178.4(8) . . . . ?
C10' C1' C2' C7' 0.3(12) . . . . ?
C10' C1' C7 N1 69.0(12) . . . . ?
C10' C1' C7 N2 -106.7(10) . . . . ?
