#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:05:53 +0300 (Thu, 18 May 2023) $
#$Revision: 283841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713082.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_7713082
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         '2(C33 H37 Al N4 O2), 3(C7 H8)'
_chemical_formula_sum            'C87 H98 Al2 N8 O4'
_chemical_formula_weight         1373.69
_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             2022-06-20
_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                110.884(3)
_cell_angle_beta                 110.057(3)
_cell_angle_gamma                104.529(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4063(12)
_cell_length_b                   13.7450(12)
_cell_length_c                   14.0446(13)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.55
_cell_volume                     1902.5(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_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      120.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.554
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0628 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.9397.
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    1.199
_exptl_crystal_description       prism
_exptl_crystal_F_000             734
_exptl_crystal_recrystallization_method
'The material was recrystallised from toluene by slow evaporation'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.332
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0581
_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)+(0.0580P)²+2.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             8806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01168b2.cif
_cod_data_source_block           compound_3b
_cod_database_code               7713082
_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   0.969
_shelx_estimated_absorpt_t_min   0.961
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1'B)=Sof(C6'B)=Sof(H6'B)=Sof(C5'B)=Sof(H5'B)=Sof(C4'B)=Sof(H4'B)=
 Sof(C3'B)=Sof(H3'B)=Sof(C2'B)=Sof(C7'B)=Sof(H7'G)=Sof(H7'H)=Sof(H7'I)=1-FVAR(1)
 Sof(C1'A)=Sof(C2'A)=Sof(C3'A)=Sof(H3'A)=Sof(C4'A)=Sof(H4'A)=Sof(C5'A)=
 Sof(H5'A)=Sof(C6'A)=Sof(H6'A)=Sof(C7'A)=Sof(H7'D)=Sof(H7'E)=Sof(H7'F)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C19A)=Sof(H19A)=Sof(C18A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(2)
 Fixed Sof: C14(0.5) H14(0.5) C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5)
 C16(0.5) H16(0.5) C15(0.5) H15(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3'A(H3'A), C4'A(H4'A), C5'A(H5'A), C6'A(H6'A), C6'B(H6'B), C5'B(H5'B),
 C4'B(H4'B), C3'B(H3'B), C3(H3), C3'(H3'), C3A(H3A), C4(H4), C4'(H4'), C4A(H4A),
  C5(H5), C5'(H5'), C5A(H5A), C6(H6), C6'(H6'), C6A(H6A), C14(H14), C13(H13),
 C12(H12), C16(H16), C15(H15), C21(H21), C22(H22), C23(H23), C19(H19), C20(H20),
  C19A(H19A), C23A(H23A), C22A(H22A), C21A(H21A), C20A(H20A)
3.b Fitted hexagon refined as free rotating group:
 C1'A(C2'A,C3'A,C4'A,C5'A,C6'A), C1'B(C6'B,C5'B,C4'B,C3'B,C2'B), C14(C13,C12,
 C11,C16,C15), C21(C22,C23,C18,C19,C20), C19A(C18A,C23A,C22A,C21A,C20A)
3.c Idealised Me refined as rotating group:
 C7'(H7'A,H7'B,H7'C), C7'A(H7'D,H7'E,H7'F), C7'B(H7'G,H7'H,H7'I), C8(H8A,H8B,
 H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C10(H10A,H10B,
 H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_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
Al1 Al 0.73376(5) 0.40449(5) 0.55109(5) 0.01833(14) Uani 1 1 d . . . . .
O1 O 0.79606(13) 0.45157(12) 0.70337(12) 0.0212(3) Uani 1 1 d . . . . .
O1A O 0.65797(13) 0.26022(12) 0.43235(12) 0.0222(3) Uani 1 1 d . . . . .
N1 N 0.55695(15) 0.37012(13) 0.55824(14) 0.0173(3) Uani 1 1 d . . . . .
N1A N 0.90115(15) 0.37654(13) 0.56774(14) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.39656(16) 0.25316(15) 0.36976(14) 0.0218(4) Uani 1 1 d . . . . .
N2A N 1.06453(16) 0.51948(14) 0.74741(15) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.59020(18) 0.42096(15) 0.67750(16) 0.0175(4) Uani 1 1 d . . . . .
C1' C 0.37310(19) 0.19903(17) 0.50903(17) 0.0212(4) Uani 1 1 d . . . . .
C1'A C 1.05951(16) 0.33181(14) 0.69656(16) 0.0171(5) Uani 0.760(4) 1 d G . P A 1
C2'A C 0.99244(12) 0.24427(14) 0.70956(15) 0.0196(6) Uani 0.760(4) 1 d G . P A 1
C3'A C 1.04878(15) 0.17791(13) 0.74243(17) 0.0230(6) Uani 0.760(4) 1 d G . P A 1
H3'A H 1.002935 0.118080 0.751318 0.028 Uiso 0.760(4) 1 calc R U P A 1
C4'A C 1.17218(15) 0.19910(14) 0.76230(17) 0.0252(6) Uani 0.760(4) 1 d G . P A 1
H4'A H 1.210686 0.153746 0.784760 0.030 Uiso 0.760(4) 1 calc R U P A 1
C5'A C 1.23926(13) 0.28664(16) 0.74929(17) 0.0248(6) Uani 0.760(4) 1 d G . P A 1
H5'A H 1.323600 0.301117 0.762872 0.030 Uiso 0.760(4) 1 calc R U P A 1
C6'A C 1.18292(16) 0.35299(14) 0.71643(17) 0.0229(6) Uani 0.760(4) 1 d G . P A 1
H6'A H 1.228764 0.412823 0.707542 0.028 Uiso 0.760(4) 1 calc R U P A 1
C1'B C 1.0021(6) 0.3158(4) 0.6990(5) 0.0157(18) Uiso 0.240(4) 1 d G . P A 2
C6'B C 0.8957(5) 0.2436(6) 0.6925(6) 0.029(3) Uiso 0.240(4) 1 d G . P A 2
H6'B H 0.819224 0.252790 0.668023 0.035 Uiso 0.240(4) 1 calc R U P A 2
C5'B C 0.9013(5) 0.1578(5) 0.7218(6) 0.030(2) Uiso 0.240(4) 1 d G . P A 2
H5'B H 0.828565 0.108349 0.717341 0.036 Uiso 0.240(4) 1 calc R U P A 2
C4'B C 1.0132(6) 0.1442(5) 0.7575(6) 0.027(2) Uiso 0.240(4) 1 d G . P A 2
H4'B H 1.016961 0.085596 0.777563 0.032 Uiso 0.240(4) 1 calc R U P A 2
C3'B C 1.1195(5) 0.2165(5) 0.7640(5) 0.0188(18) Uiso 0.240(4) 1 d G . P A 2
H3'B H 1.196019 0.207284 0.788468 0.023 Uiso 0.240(4) 1 calc R U P A 2
C2'B C 1.1140(5) 0.3023(4) 0.7347(5) 0.0205(19) Uiso 0.240(4) 1 d G . P A 2
C1A C 0.86222(18) 0.27267(16) 0.46775(16) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.72128(19) 0.46631(16) 0.75191(17) 0.0188(4) Uani 1 1 d . . . . .
C2' C 0.4255(2) 0.13981(17) 0.55923(18) 0.0234(4) Uani 1 1 d . . . . .
C2A C 0.72964(18) 0.21571(17) 0.39535(16) 0.0190(4) Uani 1 1 d . . . . .
C3 C 0.7680(2) 0.52404(18) 0.87136(18) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.855955 0.552887 0.922012 0.030 Uiso 1 1 calc R U . . .
C3' C 0.3486(2) 0.06254(19) 0.5775(2) 0.0283(5) Uani 1 1 d . . . . .
H3' H 0.382621 0.021400 0.611635 0.034 Uiso 1 1 calc R U . . .
C3A C 0.6786(2) 0.11615(18) 0.29014(17) 0.0235(4) Uani 1 1 d . . . . .
H3A H 0.589348 0.076139 0.241696 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6867(2) 0.53963(19) 0.91678(19) 0.0285(5) Uani 1 1 d . . . . .
H4 H 0.719269 0.579547 0.998474 0.034 Uiso 1 1 calc R U . . .
C4' C 0.2246(2) 0.0449(2) 0.5470(2) 0.0337(5) Uani 1 1 d . . . . .
H4' H 0.174364 -0.008336 0.559985 0.040 Uiso 1 1 calc R U . . .
C4A C 0.7581(2) 0.07532(18) 0.25598(18) 0.0264(5) Uani 1 1 d . . . . .
H4A H 0.722870 0.007432 0.184058 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5582(2) 0.49735(18) 0.84379(19) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.502979 0.508700 0.875393 0.032 Uiso 1 1 calc R U . . .
C5' C 0.1725(2) 0.1039(2) 0.4974(2) 0.0341(5) Uani 1 1 d . . . . .
H5' H 0.087231 0.092285 0.477547 0.041 Uiso 1 1 calc R U . . .
C5A C 0.8887(2) 0.13296(19) 0.32615(18) 0.0254(4) Uani 1 1 d . . . . .
H5A H 0.942518 0.104854 0.301880 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5101(2) 0.43829(17) 0.72419(18) 0.0217(4) Uani 1 1 d . . . . .
H6 H 0.422014 0.409659 0.674183 0.026 Uiso 1 1 calc R U . . .
C6' C 0.2459(2) 0.18014(19) 0.4772(2) 0.0278(5) Uani 1 1 d . . . . .
H6' H 0.210438 0.219820 0.441833 0.033 Uiso 1 1 calc R U . . .
C6A C 0.9407(2) 0.23173(17) 0.43185(18) 0.0215(4) Uani 1 1 d . . . . .
H6A H 1.030064 0.271319 0.479646 0.026 Uiso 1 1 calc R U . . .
C7 C 0.44820(18) 0.27883(16) 0.48152(17) 0.0179(4) Uani 1 1 d . . . . .
C7' C 0.5577(2) 0.15445(19) 0.5893(2) 0.0265(4) Uani 1 1 d . . . . .
H7'A H 0.573209 0.151352 0.524655 0.040 Uiso 1 1 calc R U . . .
H7'B H 0.570166 0.092669 0.604322 0.040 Uiso 1 1 calc R U . . .
H7'C H 0.616939 0.229003 0.658890 0.040 Uiso 1 1 calc R U . . .
C7'A C 0.8589(3) 0.2212(3) 0.6907(3) 0.0285(7) Uani 0.760(4) 1 d . . P A 1
H7'D H 0.856857 0.293244 0.735973 0.043 Uiso 0.760(4) 1 calc R U P A 1
H7'E H 0.832085 0.165753 0.715757 0.043 Uiso 0.760(4) 1 calc R U P A 1
H7'F H 0.801439 0.189741 0.608156 0.043 Uiso 0.760(4) 1 calc R U P A 1
C7'B C 1.2297(10) 0.3828(9) 0.7472(9) 0.024(2) Uiso 0.240(4) 1 d . . P A 2
H7'G H 1.205644 0.405937 0.687510 0.036 Uiso 0.240(4) 1 calc R U P A 2
H7'H H 1.285183 0.344460 0.738256 0.036 Uiso 0.240(4) 1 calc R U P A 2
H7'I H 1.274751 0.451025 0.824206 0.036 Uiso 0.240(4) 1 calc R U P A 2
C7A C 0.99958(19) 0.40850(17) 0.66635(17) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.4388(2) 0.33677(19) 0.33472(19) 0.0273(5) Uani 1 1 d . . . . .
H8A H 0.468472 0.414538 0.397192 0.041 Uiso 1 1 calc R U . . .
H8B H 0.368152 0.322360 0.264527 0.041 Uiso 1 1 calc R U . . .
H8C H 0.508280 0.329743 0.318814 0.041 Uiso 1 1 calc R U . . .
C8A C 1.0497(2) 0.60935(18) 0.7196(2) 0.0320(5) Uani 1 1 d . . . . .
H8AA H 1.024147 0.582357 0.637208 0.048 Uiso 1 1 calc R U . . .
H8AB H 1.130438 0.678248 0.766837 0.048 Uiso 1 1 calc R U . . .
H8AC H 0.984603 0.627909 0.736043 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3176(2) 0.1355(2) 0.2746(2) 0.0366(6) Uani 1 1 d . . . . .
H9A H 0.361824 0.112920 0.230586 0.055 Uiso 1 1 calc R U . . .
H9B H 0.237273 0.130947 0.223279 0.055 Uiso 1 1 calc R U . . .
H9C H 0.300654 0.083544 0.305948 0.055 Uiso 1 1 calc R U . . .
C9A C 1.1344(2) 0.5585(2) 0.8708(2) 0.0391(6) Uani 1 1 d . . . . .
H9AA H 1.095980 0.599459 0.911371 0.059 Uiso 1 1 calc R U . . .
H9AB H 1.222773 0.610433 0.901538 0.059 Uiso 1 1 calc R U . . .
H9AC H 1.131568 0.492069 0.882687 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7515(2) 0.5274(2) 0.5086(2) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.670326 0.532718 0.480185 0.048 Uiso 1 1 calc R U . . .
H10B H 0.776464 0.509751 0.447639 0.048 Uiso 1 1 calc R U . . .
H10C H 0.816448 0.600875 0.576931 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0542(5) 0.1737(3) 0.0643(5) 0.063(3) Uiso 0.5 1 d G . P B -1
H14 H 0.074843 0.253286 0.091416 0.076 Uiso 0.5 1 calc R U P B -1
C13 C -0.0258(4) 0.1109(3) 0.0912(4) 0.0491(14) Uiso 0.5 1 d G . P B -1
H13 H -0.059769 0.147616 0.136750 0.059 Uiso 0.5 1 calc R U P B -1
C12 C -0.0561(4) -0.0055(3) 0.0515(4) 0.045(2) Uiso 0.5 1 d G . P B -1
H12 H -0.110715 -0.048409 0.069905 0.054 Uiso 0.5 1 calc R U P B -1
C11 C -0.0064(5) -0.0592(3) -0.0151(5) 0.0493(14) Uiso 0.5 1 d G . P B -1
C16 C 0.0736(5) 0.0036(4) -0.0421(4) 0.063(3) Uiso 0.5 1 d G . P B -1
H16 H 0.107562 -0.033098 -0.087610 0.076 Uiso 0.5 1 calc R U P B -1
C15 C 0.1039(5) 0.1200(4) -0.0024(5) 0.0695(19) Uiso 0.5 1 d G . P B -1
H15 H 0.158510 0.162927 -0.020766 0.083 Uiso 0.5 1 calc R U P B -1
C17 C -0.0448(13) -0.1837(11) -0.0530(12) 0.109(5) Uiso 0.5 1 d . . P B -1
H17A H 0.022895 -0.194018 -0.001860 0.164 Uiso 0.5 1 calc R U P B -1
H17B H -0.060243 -0.224324 -0.132921 0.164 Uiso 0.5 1 calc R U P B -1
H17C H -0.122556 -0.214963 -0.049231 0.164 Uiso 0.5 1 calc R U P B -1
C24 C 0.4666(4) 0.2007(4) 1.0765(3) 0.0529(10) Uani 0.793(4) 1 d . . P C 1
H24A H 0.419992 0.247408 1.066872 0.079 Uiso 0.793(4) 1 calc R U P C 1
H24B H 0.529201 0.236212 1.158328 0.079 Uiso 0.793(4) 1 calc R U P C 1
H24C H 0.407205 0.123166 1.051122 0.079 Uiso 0.793(4) 1 calc R U P C 1
C24A C 0.6863(14) 0.1348(13) 0.8780(13) 0.042(3) Uiso 0.207(4) 1 d . . P C 2
H24D H 0.746240 0.118575 0.929888 0.063 Uiso 0.207(4) 1 calc R U P C 2
H24E H 0.733142 0.195716 0.867751 0.063 Uiso 0.207(4) 1 calc R U P C 2
H24F H 0.631117 0.064959 0.802569 0.063 Uiso 0.207(4) 1 calc R U P C 2
C21 C 0.65655(18) 0.17758(17) 0.87062(15) 0.0331(7) Uani 0.793(4) 1 d G . P C 1
H21 H 0.698568 0.172223 0.824998 0.040 Uiso 0.793(4) 1 calc R U P C 1
C22 C 0.58089(19) 0.23701(17) 0.86766(15) 0.0302(7) Uani 0.793(4) 1 d G . P C 1
H22 H 0.571210 0.272273 0.820010 0.036 Uiso 0.793(4) 1 calc R U P C 1
C23 C 0.51941(17) 0.24484(16) 0.93441(17) 0.0284(7) Uani 0.793(4) 1 d G . P C 1
H23 H 0.467704 0.285463 0.932383 0.034 Uiso 0.793(4) 1 calc R U P C 1
C18 C 0.53358(19) 0.19325(18) 1.00412(16) 0.0311(7) Uani 0.793(4) 1 d G . P C 1
C19 C 0.6092(2) 0.13382(18) 1.00709(17) 0.0331(10) Uani 0.793(4) 1 d G . P C 1
H19 H 0.618913 0.098551 1.054734 0.040 Uiso 0.793(4) 1 calc R U P C 1
C20 C 0.67071(19) 0.12598(17) 0.94034(18) 0.0325(7) Uani 0.793(4) 1 d G . P C 1
H20 H 0.722420 0.085361 0.942362 0.039 Uiso 0.793(4) 1 calc R U P C 1
C19A C 0.5958(9) 0.1441(8) 1.0125(8) 0.035(4) Uiso 0.207(4) 1 d G . P C 2
H19A H 0.635780 0.098901 1.033261 0.042 Uiso 0.207(4) 1 calc R U P C 2
C18A C 0.6071(7) 0.1731(7) 0.9300(7) 0.027(3) Uiso 0.207(4) 1 d G . P C 2
C23A C 0.5486(7) 0.2393(7) 0.8995(6) 0.018(2) Uiso 0.207(4) 1 d G . P C 2
H23A H 0.556280 0.259152 0.843190 0.022 Uiso 0.207(4) 1 calc R U P C 2
C22A C 0.4788(8) 0.2765(7) 0.9516(7) 0.033(3) Uiso 0.207(4) 1 d G . P C 2
H22A H 0.438876 0.321691 0.930742 0.039 Uiso 0.207(4) 1 calc R U P C 2
C21A C 0.4676(8) 0.2474(8) 1.0340(7) 0.040(3) Uiso 0.207(4) 1 d G . P C 2
H21A H 0.419922 0.272837 1.069553 0.048 Uiso 0.207(4) 1 calc R U P C 2
C20A C 0.5261(9) 0.1813(8) 1.0645(7) 0.041(3) Uiso 0.207(4) 1 d G . P C 2
H20A H 0.518373 0.161442 1.120814 0.049 Uiso 0.207(4) 1 calc R U P C 2
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'
Al Al 0.0645 0.0514 '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
O1 Al1 O1A 128.60(7) . . ?
O1 Al1 N1 81.42(6) . . ?
O1 Al1 N1A 86.33(7) . . ?
O1 Al1 C10 115.64(9) . . ?
O1A Al1 N1 87.10(7) . . ?
O1A Al1 N1A 81.66(7) . . ?
O1A Al1 C10 115.76(9) . . ?
N1A Al1 N1 152.73(7) . . ?
C10 Al1 N1 103.55(8) . . ?
C10 Al1 N1A 103.71(8) . . ?
C2 O1 Al1 119.16(12) . . ?
C2A O1A Al1 118.55(12) . . ?
C1 N1 Al1 106.41(12) . . ?
C7 N1 Al1 126.19(13) . . ?
C7 N1 C1 119.65(16) . . ?
C1A N1A Al1 106.77(12) . . ?
C7A N1A Al1 125.44(14) . . ?
C7A N1A C1A 119.85(17) . . ?
C7 N2 C8 121.42(17) . . ?
C7 N2 C9 122.64(18) . . ?
C8 N2 C9 114.51(17) . . ?
C7A N2A C8A 121.00(18) . . ?
C7A N2A C9A 123.46(18) . . ?
C9A N2A C8A 114.54(18) . . ?
C2 C1 N1 113.37(17) . . ?
C6 C1 N1 126.69(18) . . ?
C6 C1 C2 119.65(18) . . ?
C2' C1' C6' 120.36(19) . . ?
C2' C1' C7 120.89(18) . . ?
C6' C1' C7 118.66(18) . . ?
C2'A C1'A C6'A 120.0 . . ?
C2'A C1'A C7A 119.80(13) . . ?
C6'A C1'A C7A 120.13(13) . . ?
C1'A C2'A C7'A 120.89(16) . . ?
C3'A C2'A C1'A 120.0 . . ?
C3'A C2'A C7'A 119.09(16) . . ?
C2'A C3'A H3'A 120.0 . . ?
C2'A C3'A C4'A 120.0 . . ?
C4'A C3'A H3'A 120.0 . . ?
C3'A C4'A H4'A 120.0 . . ?
C3'A C4'A C5'A 120.0 . . ?
C5'A C4'A H4'A 120.0 . . ?
C4'A C5'A H5'A 120.0 . . ?
C6'A C5'A C4'A 120.0 . . ?
C6'A C5'A H5'A 120.0 . . ?
C1'A C6'A H6'A 120.0 . . ?
C5'A C6'A C1'A 120.0 . . ?
C5'A C6'A H6'A 120.0 . . ?
C6'B C1'B C2'B 120.0 . . ?
C6'B C1'B C7A 121.7(4) . . ?
C2'B C1'B C7A 118.3(4) . . ?
C1'B C6'B H6'B 120.0 . . ?
C1'B C6'B C5'B 120.0 . . ?
C5'B C6'B H6'B 120.0 . . ?
C6'B C5'B H5'B 120.0 . . ?
C4'B C5'B C6'B 120.0 . . ?
C4'B C5'B H5'B 120.0 . . ?
C5'B C4'B H4'B 120.0 . . ?
C5'B C4'B C3'B 120.0 . . ?
C3'B C4'B H4'B 120.0 . . ?
C4'B C3'B H3'B 120.0 . . ?
C2'B C3'B C4'B 120.0 . . ?
C2'B C3'B H3'B 120.0 . . ?
C1'B C2'B C7'B 120.3(6) . . ?
C3'B C2'B C1'B 120.0 . . ?
C3'B C2'B C7'B 119.7(5) . . ?
C2A C1A N1A 113.18(17) . . ?
C6A C1A N1A 126.50(18) . . ?
C6A C1A C2A 119.96(18) . . ?
O1 C2 C1 117.84(17) . . ?
O1 C2 C3 122.66(18) . . ?
C3 C2 C1 119.50(18) . . ?
C1' C2' C3' 118.1(2) . . ?
C1' C2' C7' 121.57(19) . . ?
C3' C2' C7' 120.33(19) . . ?
O1A C2A C1A 117.80(17) . . ?
O1A C2A C3A 122.83(18) . . ?
C3A C2A C1A 119.37(19) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2' C3' H3' 119.3 . . ?
C4' C3' C2' 121.4(2) . . ?
C4' C3' H3' 119.3 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.04(19) . . ?
C4A C3A H3A 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3' C4' H4' 119.7 . . ?
C3' C4' C5' 120.7(2) . . ?
C5' C4' H4' 119.7 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.50(19) . . ?
C5A C4A H4A 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4' C5' H5' 120.4 . . ?
C6' C5' C4' 119.3(2) . . ?
C6' C5' H5' 120.4 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(2) . . ?
C6A C5A H5A 120.0 . . ?
C1 C6 C5 120.30(19) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C1' C6' H6' 119.9 . . ?
C5' C6' C1' 120.2(2) . . ?
C5' C6' H6' 119.9 . . ?
C1A C6A C5A 120.11(19) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
N1 C7 N2 119.64(17) . . ?
N1 C7 C1' 125.00(17) . . ?
N2 C7 C1' 115.35(17) . . ?
C2' C7' H7'A 109.5 . . ?
C2' C7' H7'B 109.5 . . ?
C2' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C2'A C7'A H7'D 109.5 . . ?
C2'A C7'A H7'E 109.5 . . ?
C2'A C7'A H7'F 109.5 . . ?
H7'D C7'A H7'E 109.5 . . ?
H7'D C7'A H7'F 109.5 . . ?
H7'E C7'A H7'F 109.5 . . ?
C2'B C7'B H7'G 109.5 . . ?
C2'B C7'B H7'H 109.5 . . ?
C2'B C7'B H7'I 109.5 . . ?
H7'G C7'B H7'H 109.5 . . ?
H7'G C7'B H7'I 109.5 . . ?
H7'H C7'B H7'I 109.5 . . ?
N1A C7A N2A 120.08(18) . . ?
N1A C7A C1'A 126.38(17) . . ?
N1A C7A C1'B 115.4(3) . . ?
N2A C7A C1'A 113.26(17) . . ?
N2A C7A C1'B 120.6(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2A C9A H9AA 109.5 . . ?
N2A C9A H9AB 109.5 . . ?
N2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C17 115.6(6) . . ?
C16 C11 C12 120.0 . . ?
C16 C11 C17 124.4(6) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C18A C24A H24D 109.5 . . ?
C18A C24A H24E 109.5 . . ?
C18A C24A H24F 109.5 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C23 C18 C24 120.4(2) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 C24 119.6(2) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C18A C24A 118.7(8) . . ?
C19A C18A C23A 120.0 . . ?
C23A C18A C24A 121.2(8) . . ?
C18A C23A H23A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
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
Al1 O1 1.7940(15) . ?
Al1 O1A 1.7969(15) . ?
Al1 N1 2.1703(17) . ?
Al1 N1A 2.1555(17) . ?
Al1 C10 1.970(2) . ?
O1 C2 1.340(2) . ?
O1A C2A 1.341(2) . ?
N1 C1 1.418(2) . ?
N1 C7 1.321(2) . ?
N1A C1A 1.415(2) . ?
N1A C7A 1.319(3) . ?
N2 C7 1.342(2) . ?
N2 C8 1.455(3) . ?
N2 C9 1.459(3) . ?
N2A C7A 1.337(3) . ?
N2A C8A 1.456(3) . ?
N2A C9A 1.455(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.389(3) . ?
C1' C2' 1.394(3) . ?
C1' C6' 1.409(3) . ?
C1' C7 1.502(3) . ?
C1'A C2'A 1.3900 . ?
C1'A C6'A 1.3900 . ?
C1'A C7A 1.530(2) . ?
C2'A C3'A 1.3900 . ?
C2'A C7'A 1.513(4) . ?
C3'A H3'A 0.9500 . ?
C3'A C4'A 1.3900 . ?
C4'A H4'A 0.9500 . ?
C4'A C5'A 1.3900 . ?
C5'A H5'A 0.9500 . ?
C5'A C6'A 1.3900 . ?
C6'A H6'A 0.9500 . ?
C1'B C6'B 1.3900 . ?
C1'B C2'B 1.3900 . ?
C1'B C7A 1.503(4) . ?
C6'B H6'B 0.9500 . ?
C6'B C5'B 1.3900 . ?
C5'B H5'B 0.9500 . ?
C5'B C4'B 1.3900 . ?
C4'B H4'B 0.9500 . ?
C4'B C3'B 1.3900 . ?
C3'B H3'B 0.9500 . ?
C3'B C2'B 1.3900 . ?
C2'B C7'B 1.486(11) . ?
C1A C2A 1.411(3) . ?
C1A C6A 1.389(3) . ?
C2 C3 1.390(3) . ?
C2' C3' 1.399(3) . ?
C2' C7' 1.486(3) . ?
C2A C3A 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.376(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.385(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.385(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.389(3) . ?
C6 H6 0.9500 . ?
C6' H6' 0.9500 . ?
C6A H6A 0.9500 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C7'A H7'D 0.9800 . ?
C7'A H7'E 0.9800 . ?
C7'A H7'F 0.9800 . ?
C7'B H7'G 0.9800 . ?
C7'B H7'H 0.9800 . ?
C7'B H7'I 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C14 C15 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 C16 1.3900 . ?
C11 C17 1.486(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C18 1.510(4) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C24A C18A 1.501(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C19A H19A 0.9500 . ?
C19A C18A 1.3900 . ?
C19A C20A 1.3900 . ?
C18A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
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
Al1 O1 C2 C1 13.4(2) . . . . ?
Al1 O1 C2 C3 -166.58(15) . . . . ?
Al1 O1A C2A C1A 14.8(2) . . . . ?
Al1 O1A C2A C3A -165.81(15) . . . . ?
Al1 N1 C1 C2 -5.77(18) . . . . ?
Al1 N1 C1 C6 167.95(16) . . . . ?
Al1 N1 C7 N2 -56.9(2) . . . . ?
Al1 N1 C7 C1' 124.14(18) . . . . ?
Al1 N1A C1A C2A -5.14(18) . . . . ?
Al1 N1A C1A C6A 167.89(16) . . . . ?
Al1 N1A C7A N2A -59.0(2) . . . . ?
Al1 N1A C7A C1'A 127.59(18) . . . . ?
Al1 N1A C7A C1'B 98.7(3) . . . . ?
O1 Al1 O1A C2A -91.96(15) . . . . ?
O1 C2 C3 C4 178.14(19) . . . . ?
O1A Al1 O1 C2 -91.97(15) . . . . ?
O1A C2A C3A C4A 179.09(18) . . . . ?
N1 Al1 O1 C2 -12.68(14) . . . . ?
N1 Al1 O1A C2A -168.58(14) . . . . ?
N1 C1 C2 O1 -3.3(2) . . . . ?
N1 C1 C2 C3 176.67(17) . . . . ?
N1 C1 C6 C5 -175.09(18) . . . . ?
N1A Al1 O1 C2 -168.25(14) . . . . ?
N1A Al1 O1A C2A -13.49(14) . . . . ?
N1A C1A C2A O1A -4.7(2) . . . . ?
N1A C1A C2A C3A 175.92(17) . . . . ?
N1A C1A C6A C5A -174.36(18) . . . . ?
C1 N1 C7 N2 158.12(18) . . . . ?
C1 N1 C7 C1' -20.9(3) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C1' C2' C3' C4' 0.0(3) . . . . ?
C1'A C2'A C3'A C4'A 0.0 . . . . ?
C2'A C1'A C6'A C5'A 0.0 . . . . ?
C2'A C1'A C7A N1A -67.6(2) . . . . ?
C2'A C1'A C7A N2A 118.55(17) . . . . ?
C2'A C3'A C4'A C5'A 0.0 . . . . ?
C3'A C4'A C5'A C6'A 0.0 . . . . ?
C4'A C5'A C6'A C1'A 0.0 . . . . ?
C6'A C1'A C2'A C3'A 0.0 . . . . ?
C6'A C1'A C2'A C7'A 178.8(2) . . . . ?
C6'A C1'A C7A N1A 115.5(2) . . . . ?
C6'A C1'A C7A N2A -58.4(2) . . . . ?
C1'B C6'B C5'B C4'B 0.0 . . . . ?
C6'B C1'B C2'B C3'B 0.0 . . . . ?
C6'B C1'B C2'B C7'B -177.1(7) . . . . ?
C6'B C1'B C7A N1A -46.6(4) . . . . ?
C6'B C1'B C7A N2A 111.0(4) . . . . ?
C6'B C5'B C4'B C3'B 0.0 . . . . ?
C5'B C4'B C3'B C2'B 0.0 . . . . ?
C4'B C3'B C2'B C1'B 0.0 . . . . ?
C4'B C3'B C2'B C7'B 177.1(7) . . . . ?
C2'B C1'B C6'B C5'B 0.0 . . . . ?
C2'B C1'B C7A N1A 132.4(3) . . . . ?
C2'B C1'B C7A N2A -70.0(4) . . . . ?
C1A N1A C7A N2A 156.29(18) . . . . ?
C1A N1A C7A C1'A -17.2(3) . . . . ?
C1A N1A C7A C1'B -46.0(3) . . . . ?
C1A C2A C3A C4A -1.6(3) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2' C1' C6' C5' 1.1(3) . . . . ?
C2' C1' C7 N1 -59.4(3) . . . . ?
C2' C1' C7 N2 121.6(2) . . . . ?
C2' C3' C4' C5' -0.3(4) . . . . ?
C2A C1A C6A C5A -1.8(3) . . . . ?
C2A C3A C4A C5A 0.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3' C4' C5' C6' 0.9(4) . . . . ?
C3A C4A C5A C6A 0.5(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C4' C5' C6' C1' -1.3(4) . . . . ?
C4A C5A C6A C1A 0.3(3) . . . . ?
C6 C1 C2 O1 -177.47(17) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
C6' C1' C2' C3' -0.5(3) . . . . ?
C6' C1' C2' C7' 177.5(2) . . . . ?
C6' C1' C7 N1 124.1(2) . . . . ?
C6' C1' C7 N2 -54.9(3) . . . . ?
C6A C1A C2A O1A -178.24(17) . . . . ?
C6A C1A C2A C3A 2.4(3) . . . . ?
C7 N1 C1 C2 145.40(18) . . . . ?
C7 N1 C1 C6 -40.9(3) . . . . ?
C7 C1' C2' C3' -176.93(19) . . . . ?
C7 C1' C2' C7' 1.1(3) . . . . ?
C7 C1' C6' C5' 177.7(2) . . . . ?
C7' C2' C3' C4' -178.0(2) . . . . ?
C7'A C2'A C3'A C4'A -178.8(2) . . . . ?
C7A N1A C1A C2A 145.45(18) . . . . ?
C7A N1A C1A C6A -41.5(3) . . . . ?
C7A C1'A C2'A C3'A -176.93(17) . . . . ?
C7A C1'A C2'A C7'A 1.9(2) . . . . ?
C7A C1'A C6'A C5'A 176.92(17) . . . . ?
C7A C1'B C6'B C5'B 179.1(5) . . . . ?
C7A C1'B C2'B C3'B -179.1(5) . . . . ?
C7A C1'B C2'B C7'B 3.8(7) . . . . ?
C8 N2 C7 N1 -15.6(3) . . . . ?
C8 N2 C7 C1' 163.53(18) . . . . ?
C8A N2A C7A N1A -15.3(3) . . . . ?
C8A N2A C7A C1'A 158.99(19) . . . . ?
C8A N2A C7A C1'B -171.8(3) . . . . ?
C9 N2 C7 N1 150.0(2) . . . . ?
C9 N2 C7 C1' -30.9(3) . . . . ?
C9A N2A C7A N1A 152.7(2) . . . . ?
C9A N2A C7A C1'A -33.0(3) . . . . ?
C9A N2A C7A C1'B -3.8(4) . . . . ?
C10 Al1 O1 C2 88.30(16) . . . . ?
C10 Al1 O1A C2A 87.77(16) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C12 C11 C16 0.0 . . . . ?
C13 C12 C11 C17 -180.0(9) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C17 C11 C16 C15 180.0(10) . . . . ?
C24 C18 C19 C20 179.7(2) . . . . ?
C24A C18A C23A C22A -178.1(9) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C22 C23 C18 C24 -179.7(3) . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C19A C18A C23A C22A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C20A C19A C18A C24A 178.2(9) . . . . ?
C20A C19A C18A C23A 0.0 . . . . ?
