#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:46:13 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574625.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_1574625
loop_
_publ_author_name
'Kallmeier, Fabian'
'Nelmes, Gareth R.'
'McMullin, Claire L.'
'Edwards, Alison J.'
'Hicks, Jamie'
_publ_section_title
;
 Enhancing the nucleophilicity of aluminyl anions: targeting selective
 C--H activation
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10750
_journal_page_last               10758
_journal_paper_doi               10.1039/D5SC02682B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C59 H72 Al N2 O2), 5.5(C6 H6), 2(K)'
_chemical_formula_sum            'C151 H177 Al2 K2 N4 O4'
_chemical_formula_weight         2244.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.745(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4545(3)
_cell_length_b                   14.2108(2)
_cell_length_c                   45.7301(8)
_cell_measurement_reflns_used    17822
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0310
_cell_measurement_theta_min      3.1270
_cell_volume                     13200.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  27.00   0.50   15.00    --  -46.57  52.00-157.00  110
  2  ω   -120.00 -32.00   0.50   15.00    --  -46.57 -52.00  57.00  176
  3  ω     52.00  77.00   0.50   15.00    --   46.57  52.00-157.00   50
  4  ω     -7.00  18.00   0.50   15.00    --   46.57 -52.00  57.00   50
  5  ω     31.00  70.00   0.50   60.00    --  104.28 -52.00  57.00   78
  6  ω     92.00 178.00   0.50   60.00    --  104.28  52.00-157.00  172
  7  ω     -6.00  28.00   0.50   15.00    --  -46.57  19.00   0.00   68
  8  ω     -1.00  26.00   0.50   15.00    --  -46.57  19.00 150.00   54
  9  ω    -21.00  17.00   0.50   15.00    --  -46.57  38.00   0.00   76
 10  ω     -7.00  28.00   0.50   15.00    --  -46.57  19.00 -30.00   70
 11  ω     41.00 111.00   0.50   60.00    --  104.28-125.00  90.00  140
 12  ω     33.00  58.00   0.50   60.00    --  104.28 -30.00  60.00   50
 13  ω     29.00  59.00   0.50   60.00    --  104.28 -30.00 -90.00   60
 14  ω     28.00  53.00   0.50   60.00    --  104.28 -30.00 -60.00   50
 15  ω     95.00 176.00   0.50   60.00    --  104.28  45.00 150.00  162
 16  ω     32.00  62.00   0.50   60.00    --  104.28 -61.00 -30.00   60
 17  ω     32.00  57.00   0.50   60.00    --  104.28 -45.00 120.00   50
 18  ω     36.00  66.00   0.50   60.00    --  104.28 -45.00 -90.00   60
 19  ω     28.00  56.00   0.50   60.00    --  104.28 -30.00  90.00   56
 20  ω     28.00  56.00   0.50   60.00    --  104.28 -30.00-120.00   56
 21  ω     33.00  59.00   0.50   60.00    --  104.28 -30.00-150.00   52
 22  ω     39.00  92.00   0.50   60.00    --  104.28 -61.00 120.00  106
 23  ω     37.00  71.00   0.50   60.00    --  104.28 -45.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102324000
_diffrn_orient_matrix_UB_12      0.0441660000
_diffrn_orient_matrix_UB_13      0.0298894000
_diffrn_orient_matrix_UB_21      0.0610538000
_diffrn_orient_matrix_UB_22      -0.0527805000
_diffrn_orient_matrix_UB_23      0.0146317000
_diffrn_orient_matrix_UB_31      0.0437845000
_diffrn_orient_matrix_UB_32      0.0838423000
_diffrn_orient_matrix_UB_33      -0.0065190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            82810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.669
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             4828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         26583
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0863
_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)+(0.0953P)²+17.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19540
_reflns_number_total             26583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02682b2.cif
_cod_data_source_block           compound-8
_cod_depositor_comments
'Adding full bibliography for 1574617--1574626.cif.'
_cod_database_code               1574625
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N O Al K'
_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   0.933
_shelx_estimated_absorpt_t_min   0.782
_diffrn_oxdiff_ac3_digest_hkl    01e809f63088ba9bef255c7e99d2773c038bfd
_diffrn_oxdiff_digest_hkl
;
01cd1e009e17ed336d3c5c4b5bca9cc4dab64a
;
_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. Uiso/Uaniso restraints and constraints
C149 \\sim C150 \\sim C151: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim C154: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C123 \\sim C122 \\sim C121 \\sim C120 \\sim C119 \\sim C124: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: C149(0.5) H149(0.5) C150(0.5) H150(0.5) C151(0.5) H151(0.5)
 C152(0.5) H152(0.5) C153(0.5) H153(0.5) C154(0.5) H154(0.5)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45), C89(H89), C92(H92), C101(H101),
 C104(H104)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64), C68(H68),
 C70(H70), C85(H85), C86(H86), C87(H87), C97(H97), C98(H98), C99(H99),
 C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C123(H123), C122(H122),
 C121(H121), C120(H120), C119(H119), C124(H124), C129(H129), C128(H128),
 C127(H127), C126(H126), C125(H125), C130(H130), C136(H136), C135(H135),
 C134(H134), C133(H133), C132(H132), C131(H131), C141(H141), C140(H140),
 C139(H139), C138(H138), C137(H137), C142(H142), C148(H148), C147(H147),
 C146(H146), C145(H145), C144(H144), C143(H143), C149(H149), C150(H150),
 C151(H151), C152(H152), C153(H153), C154(H154)
4.c Fitted hexagon refined as free rotating group:
 C123(C122,C121,C120,C119,C124), C129(C128,C127,C126,C125,C130), C136(C135,
 C134,C133,C132,C131), C141(C140,C139,C138,C137,C142), C148(C147,C146,C145,C144,
 C143), C149(C150,C151,C152,C153,C154)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C106(H10J,H10K,H10L)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.677
_oxdiff_exptl_absorpt_empirical_full_min 0.466
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
K1 K -0.03358(4) 0.70946(6) 0.25232(2) 0.03862(19) Uani 1 1 d . . . . .
K2 K 0.29146(4) 0.73302(6) 0.38022(2) 0.03779(19) Uani 1 1 d . . . . .
Al1 Al 0.05320(5) 0.55421(7) 0.33607(2) 0.0247(2) Uani 1 1 d . . . . .
Al2 Al 0.46591(5) 0.88482(6) 0.34828(2) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.03942(11) 0.51597(15) 0.37933(5) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.10873(12) 0.64473(16) 0.35030(5) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.56521(11) 0.92304(15) 0.35960(5) 0.0261(5) Uani 1 1 d . . . . .
O4 O 0.49064(11) 0.79516(16) 0.32426(5) 0.0295(5) Uani 1 1 d . . . . .
N1 N 0.09030(14) 0.42721(19) 0.34002(6) 0.0270(6) Uani 1 1 d . . . . .
N2 N -0.03624(14) 0.5969(2) 0.33926(6) 0.0280(6) Uani 1 1 d . . . . .
N3 N 0.48421(13) 0.84159(19) 0.38874(6) 0.0264(6) Uani 1 1 d . . . . .
N4 N 0.47074(13) 1.01044(19) 0.33179(6) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.06317(16) 0.4272(2) 0.38856(7) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.09303(16) 0.3807(2) 0.36664(7) 0.0260(7) Uani 1 1 d . . . . .
C3 C 0.12025(17) 0.2923(2) 0.37493(8) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.143638 0.258674 0.361502 0.035 Uiso 1 1 calc R U . . .
C4 C 0.11368(17) 0.2526(2) 0.40248(8) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.07866(17) 0.3026(3) 0.42229(8) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.072776 0.275089 0.440734 0.038 Uiso 1 1 calc R U . . .
C6 C 0.05254(16) 0.3914(2) 0.41539(7) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.01250(17) 0.4529(3) 0.43481(7) 0.0312(7) Uani 1 1 d . . . . .
C8 C -0.03892(17) 0.5061(2) 0.41422(7) 0.0288(7) Uani 1 1 d . . . . .
C9 C -0.10355(17) 0.5284(3) 0.41992(8) 0.0323(7) Uani 1 1 d . . . . .
H9 H -0.118094 0.508950 0.437952 0.039 Uiso 1 1 calc R U . . .
C10 C -0.14601(17) 0.5780(3) 0.39982(8) 0.0329(7) Uani 1 1 d . . . . .
C11 C -0.12517(17) 0.6072(3) 0.37279(8) 0.0316(7) Uani 1 1 d . . . . .
H11 H -0.153982 0.643113 0.359311 0.038 Uiso 1 1 calc R U . . .
C12 C -0.06249(16) 0.5835(2) 0.36581(7) 0.0274(7) Uani 1 1 d . . . . .
C13 C -0.02239(16) 0.5370(2) 0.38767(7) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.14084(19) 0.1546(3) 0.41107(8) 0.0368(8) Uani 1 1 d . . . . .
C15 C 0.1876(2) 0.1608(3) 0.43989(10) 0.0543(11) Uani 1 1 d . . . . .
H15A H 0.226892 0.196697 0.436490 0.081 Uiso 1 1 calc R U . . .
H15B H 0.200438 0.097297 0.446610 0.081 Uiso 1 1 calc R U . . .
H15C H 0.165136 0.192492 0.454937 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1789(2) 0.1107(3) 0.38765(10) 0.0516(11) Uani 1 1 d . . . . .
H16A H 0.149128 0.101420 0.369459 0.077 Uiso 1 1 calc R U . . .
H16B H 0.196917 0.049801 0.394702 0.077 Uiso 1 1 calc R U . . .
H16C H 0.214909 0.152579 0.383785 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0836(3) 0.0881(3) 0.41594(14) 0.0631(13) Uani 1 1 d . . . . .
H17A H 0.061498 0.111174 0.432428 0.095 Uiso 1 1 calc R U . . .
H17B H 0.100823 0.024755 0.420411 0.095 Uiso 1 1 calc R U . . .
H17C H 0.052087 0.086202 0.398067 0.095 Uiso 1 1 calc R U . . .
C18 C -0.01867(19) 0.3927(3) 0.45713(8) 0.0387(8) Uani 1 1 d . . . . .
H18A H -0.048542 0.346694 0.446696 0.058 Uiso 1 1 calc R U . . .
H18B H -0.043421 0.433217 0.469248 0.058 Uiso 1 1 calc R U . . .
H18C H 0.015948 0.359658 0.469778 0.058 Uiso 1 1 calc R U . . .
C19 C 0.05899(19) 0.5246(3) 0.45162(9) 0.0396(8) Uani 1 1 d . . . . .
H19A H 0.094394 0.491258 0.463690 0.059 Uiso 1 1 calc R U . . .
H19B H 0.034243 0.562941 0.464346 0.059 Uiso 1 1 calc R U . . .
H19C H 0.077948 0.565457 0.437535 0.059 Uiso 1 1 calc R U . . .
C20 C -0.21636(19) 0.6040(3) 0.40587(9) 0.0447(10) Uani 1 1 d . . . . .
C21 C -0.2664(2) 0.5675(6) 0.38083(13) 0.094(2) Uani 1 1 d . . . . .
H21A H -0.262969 0.498890 0.379591 0.141 Uiso 1 1 calc R U . . .
H21B H -0.257221 0.595647 0.362171 0.141 Uiso 1 1 calc R U . . .
H21C H -0.310947 0.584755 0.384719 0.141 Uiso 1 1 calc R U . . .
C22 C -0.2342(2) 0.5617(3) 0.43449(11) 0.0532(11) Uani 1 1 d . . . . .
H22A H -0.204587 0.586617 0.451080 0.080 Uiso 1 1 calc R U . . .
H22B H -0.229776 0.493044 0.433822 0.080 Uiso 1 1 calc R U . . .
H22C H -0.279756 0.578072 0.436994 0.080 Uiso 1 1 calc R U . . .
C23 C -0.2217(3) 0.7107(4) 0.40814(15) 0.0783(19) Uani 1 1 d . . . . .
H23A H -0.266536 0.727741 0.411666 0.117 Uiso 1 1 calc R U . . .
H23B H -0.211630 0.739506 0.389722 0.117 Uiso 1 1 calc R U . . .
H23C H -0.190395 0.733356 0.424483 0.117 Uiso 1 1 calc R U . . .
C24 C 0.11400(18) 0.3772(2) 0.31604(7) 0.0302(7) Uani 1 1 d . . . . .
C25 C 0.17328(18) 0.4058(3) 0.30591(8) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.1914(2) 0.3648(3) 0.28034(9) 0.0414(9) Uani 1 1 d . . . . .
H26 H 0.230883 0.384649 0.273119 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1538(2) 0.2968(3) 0.26543(9) 0.0503(11) Uani 1 1 d . . . . .
H27 H 0.166116 0.271912 0.247585 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0978(2) 0.2641(3) 0.27641(9) 0.0444(10) Uani 1 1 d . . . . .
H28 H 0.072991 0.214696 0.266485 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0770(2) 0.3030(3) 0.30195(8) 0.0361(8) Uani 1 1 d . . . . .
C30 C 0.0149(2) 0.2629(3) 0.31270(9) 0.0437(9) Uani 1 1 d . . . . .
H30 H 0.005168 0.300795 0.330102 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0444(2) 0.2693(3) 0.28944(12) 0.0573(12) Uani 1 1 d . . . . .
H31A H -0.037881 0.227750 0.272927 0.086 Uiso 1 1 calc R U . . .
H31B H -0.049633 0.334274 0.282391 0.086 Uiso 1 1 calc R U . . .
H31C H -0.084035 0.249909 0.298015 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0241(3) 0.1600(3) 0.32260(11) 0.0570(12) Uani 1 1 d . . . . .
H32A H -0.017769 0.135115 0.327682 0.085 Uiso 1 1 calc R U . . .
H32B H 0.057307 0.156631 0.339865 0.085 Uiso 1 1 calc R U . . .
H32C H 0.038717 0.122619 0.306565 0.085 Uiso 1 1 calc R U . . .
C33 C 0.21800(18) 0.4783(3) 0.32285(9) 0.0386(8) Uani 1 1 d . . . . .
H33 H 0.189296 0.529518 0.329262 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2548(2) 0.4343(3) 0.35064(10) 0.0446(9) Uani 1 1 d . . . . .
H34A H 0.223051 0.405822 0.362469 0.067 Uiso 1 1 calc R U . . .
H34B H 0.279889 0.483101 0.362209 0.067 Uiso 1 1 calc R U . . .
H34C H 0.285008 0.385765 0.345026 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2676(2) 0.5239(3) 0.30450(12) 0.0544(11) Uani 1 1 d . . . . .
H35A H 0.298618 0.476137 0.299152 0.082 Uiso 1 1 calc R U . . .
H35B H 0.291732 0.573614 0.316045 0.082 Uiso 1 1 calc R U . . .
H35C H 0.244062 0.551124 0.286569 0.082 Uiso 1 1 calc R U . . .
C36 C -0.07663(16) 0.6537(2) 0.31835(7) 0.0286(7) Uani 1 1 d . . . . .
C37 C -0.12378(17) 0.6117(3) 0.29722(8) 0.0338(8) Uani 1 1 d . . . . .
C38 C -0.16560(18) 0.6695(3) 0.27878(8) 0.0405(9) Uani 1 1 d . . . . .
H38 H -0.197121 0.641319 0.264516 0.049 Uiso 1 1 calc R U . . .
C39 C -0.1625(2) 0.7665(3) 0.28068(9) 0.0454(10) Uani 1 1 d . . . . .
H39 H -0.192254 0.804410 0.268241 0.055 Uiso 1 1 calc R U . . .
C40 C -0.1161(2) 0.8073(3) 0.30068(9) 0.0427(9) Uani 1 1 d . . . . .
H40 H -0.113672 0.873970 0.301747 0.051 Uiso 1 1 calc R U . . .
C41 C -0.07187(19) 0.7536(3) 0.31970(8) 0.0356(8) Uani 1 1 d . . . . .
C42 C -0.0223(2) 0.8045(3) 0.34115(9) 0.0434(9) Uani 1 1 d . . . . .
H42 H 0.006520 0.756109 0.352096 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0558(3) 0.8599(4) 0.36343(12) 0.0716(15) Uani 1 1 d . . . . .
H43A H -0.022500 0.890905 0.377309 0.107 Uiso 1 1 calc R U . . .
H43B H -0.082062 0.817193 0.374186 0.107 Uiso 1 1 calc R U . . .
H43C H -0.084695 0.907544 0.353192 0.107 Uiso 1 1 calc R U . . .
C44 C 0.0216(3) 0.8685(3) 0.32487(12) 0.0590(12) Uani 1 1 d . . . . .
H44A H -0.006042 0.909925 0.311476 0.088 Uiso 1 1 calc R U . . .
H44B H 0.049322 0.829853 0.313532 0.088 Uiso 1 1 calc R U . . .
H44C H 0.049566 0.906563 0.339165 0.088 Uiso 1 1 calc R U . . .
C45 C -0.13124(19) 0.5055(3) 0.29466(9) 0.0395(9) Uani 1 1 d . . . . .
H45 H -0.089102 0.476313 0.303610 0.047 Uiso 1 1 calc R U . . .
C46 C -0.1446(2) 0.4714(3) 0.26247(9) 0.0497(10) Uani 1 1 d . . . . .
H46A H -0.147626 0.402556 0.262123 0.074 Uiso 1 1 calc R U . . .
H46B H -0.108495 0.491505 0.251589 0.074 Uiso 1 1 calc R U . . .
H46C H -0.186056 0.498376 0.253275 0.074 Uiso 1 1 calc R U . . .
C47 C -0.1865(2) 0.4703(4) 0.31181(11) 0.0542(11) Uani 1 1 d . . . . .
H47A H -0.228344 0.498970 0.303687 0.081 Uiso 1 1 calc R U . . .
H47B H -0.176696 0.487689 0.332593 0.081 Uiso 1 1 calc R U . . .
H47C H -0.189929 0.401669 0.310091 0.081 Uiso 1 1 calc R U . . .
C48 C 0.06141(16) 0.5752(2) 0.29273(7) 0.0274(7) Uani 1 1 d . . . . .
C49 C 0.03355(17) 0.5160(2) 0.27002(8) 0.0317(7) Uani 1 1 d . . . . .
H49 H 0.004358 0.467842 0.274754 0.038 Uiso 1 1 calc R U . . .
C50 C 0.04642(18) 0.5242(3) 0.24108(8) 0.0361(8) Uani 1 1 d . . . . .
H50 H 0.026310 0.482219 0.226562 0.043 Uiso 1 1 calc R U . . .
C51 C 0.08844(19) 0.5934(3) 0.23333(8) 0.0382(8) Uani 1 1 d . . . . .
H51 H 0.097401 0.599336 0.213500 0.046 Uiso 1 1 calc R U . . .
C52 C 0.11745(18) 0.6541(3) 0.25476(9) 0.0371(8) Uani 1 1 d . . . . .
H52 H 0.146417 0.702028 0.249642 0.044 Uiso 1 1 calc R U . . .
C53 C 0.10412(18) 0.6448(2) 0.28381(8) 0.0322(7) Uani 1 1 d . . . . .
H53 H 0.124580 0.687054 0.298178 0.039 Uiso 1 1 calc R U . . .
C54 C 0.13832(16) 0.6710(2) 0.37659(7) 0.0282(7) Uani 1 1 d . . . . .
C55 C 0.13739(19) 0.7661(3) 0.38494(9) 0.0391(8) Uani 1 1 d . . . . .
H55 H 0.115849 0.810947 0.371740 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1673(2) 0.7952(3) 0.41201(10) 0.0467(10) Uani 1 1 d . . . . .
H56 H 0.165236 0.859639 0.417344 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2000(2) 0.7324(4) 0.43146(9) 0.0484(10) Uani 1 1 d . . . . .
H57 H 0.220067 0.752777 0.450188 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2032(2) 0.6383(3) 0.42308(9) 0.0462(10) Uani 1 1 d . . . . .
H58 H 0.226209 0.594274 0.436136 0.055 Uiso 1 1 calc R U . . .
C59 C 0.17339(18) 0.6084(3) 0.39609(8) 0.0368(8) Uani 1 1 d . . . . .
H59 H 0.176733 0.544220 0.390658 0.044 Uiso 1 1 calc R U . . .
C60 C 0.59130(16) 0.9021(2) 0.38827(7) 0.0265(7) Uani 1 1 d . . . . .
C61 C 0.54680(17) 0.8551(2) 0.40374(7) 0.0272(7) Uani 1 1 d . . . . .
C62 C 0.57007(17) 0.8318(2) 0.43285(7) 0.0295(7) Uani 1 1 d . . . . .
H62 H 0.542916 0.795910 0.444142 0.035 Uiso 1 1 calc R U . . .
C63 C 0.63202(18) 0.8600(2) 0.44562(7) 0.0306(7) Uani 1 1 d . . . . .
C64 C 0.67452(17) 0.9090(2) 0.42869(7) 0.0289(7) Uani 1 1 d . . . . .
H64 H 0.717581 0.925726 0.437167 0.035 Uiso 1 1 calc R U . . .
C65 C 0.65316(17) 0.9327(2) 0.39951(8) 0.0288(7) Uani 1 1 d . . . . .
C66 C 0.69352(17) 0.9890(3) 0.37904(8) 0.0320(7) Uani 1 1 d . . . . .
C67 C 0.64453(17) 1.0477(2) 0.35835(7) 0.0300(7) Uani 1 1 d . . . . .
C68 C 0.65697(18) 1.1375(3) 0.34721(8) 0.0333(8) Uani 1 1 d . . . . .
H68 H 0.698781 1.166013 0.352238 0.040 Uiso 1 1 calc R U . . .
C69 C 0.60808(18) 1.1854(2) 0.32872(8) 0.0322(7) Uani 1 1 d . . . . .
C70 C 0.54564(18) 1.1452(2) 0.32231(8) 0.0315(7) Uani 1 1 d . . . . .
H70 H 0.512742 1.178237 0.309966 0.038 Uiso 1 1 calc R U . . .
C71 C 0.53045(16) 1.0570(2) 0.33377(7) 0.0271(7) Uani 1 1 d . . . . .
C72 C 0.58330(16) 1.0111(2) 0.35005(7) 0.0264(7) Uani 1 1 d . . . . .
C73 C 0.65613(19) 0.8391(3) 0.47815(8) 0.0352(8) Uani 1 1 d . . . . .
C74 C 0.6019(3) 0.7974(4) 0.49450(10) 0.0623(13) Uani 1 1 d . . . . .
H74A H 0.619170 0.786178 0.515104 0.093 Uiso 1 1 calc R U . . .
H74B H 0.586830 0.737853 0.485249 0.093 Uiso 1 1 calc R U . . .
H74C H 0.564905 0.841586 0.493620 0.093 Uiso 1 1 calc R U . . .
C75 C 0.6785(3) 0.9314(3) 0.49371(10) 0.0575(12) Uani 1 1 d . . . . .
H75A H 0.643877 0.978937 0.489789 0.086 Uiso 1 1 calc R U . . .
H75B H 0.718821 0.953770 0.486290 0.086 Uiso 1 1 calc R U . . .
H75C H 0.687201 0.920504 0.514969 0.086 Uiso 1 1 calc R U . . .
C76 C 0.7140(3) 0.7728(4) 0.48024(10) 0.0660(15) Uani 1 1 d . . . . .
H76A H 0.750280 0.802276 0.471419 0.099 Uiso 1 1 calc R U . . .
H76B H 0.701032 0.714420 0.469693 0.099 Uiso 1 1 calc R U . . .
H76C H 0.728233 0.758471 0.500976 0.099 Uiso 1 1 calc R U . . .
C77 C 0.74476(19) 1.0507(3) 0.39634(9) 0.0460(10) Uani 1 1 d . . . . .
H77A H 0.722879 1.095652 0.408204 0.069 Uiso 1 1 calc R U . . .
H77B H 0.769620 1.084941 0.382686 0.069 Uiso 1 1 calc R U . . .
H77C H 0.774911 1.011253 0.409323 0.069 Uiso 1 1 calc R U . . .
C78 C 0.72863(19) 0.9193(3) 0.36016(9) 0.0431(9) Uani 1 1 d . . . . .
H78A H 0.762274 0.884532 0.372834 0.065 Uiso 1 1 calc R U . . .
H78B H 0.749499 0.954213 0.345263 0.065 Uiso 1 1 calc R U . . .
H78C H 0.696382 0.875070 0.350416 0.065 Uiso 1 1 calc R U . . .
C79 C 0.6244(2) 1.2832(3) 0.31695(9) 0.0412(9) Uani 1 1 d . . . . .
C80 C 0.6432(3) 1.3498(3) 0.34281(12) 0.0670(15) Uani 1 1 d . . . . .
H80A H 0.605922 1.356489 0.354280 0.100 Uiso 1 1 calc R U . . .
H80B H 0.654685 1.411548 0.335330 0.100 Uiso 1 1 calc R U . . .
H80C H 0.681109 1.324114 0.355390 0.100 Uiso 1 1 calc R U . . .
C81 C 0.5666(2) 1.3266(3) 0.29723(10) 0.0474(10) Uani 1 1 d . . . . .
H81A H 0.555349 1.286656 0.279911 0.071 Uiso 1 1 calc R U . . .
H81B H 0.578864 1.389442 0.290909 0.071 Uiso 1 1 calc R U . . .
H81C H 0.528418 1.331658 0.308261 0.071 Uiso 1 1 calc R U . . .
C82 C 0.6821(2) 1.2740(3) 0.29863(13) 0.0615(14) Uani 1 1 d . . . . .
H82A H 0.719618 1.245093 0.310617 0.092 Uiso 1 1 calc R U . . .
H82B H 0.694608 1.336565 0.292178 0.092 Uiso 1 1 calc R U . . .
H82C H 0.668915 1.234552 0.281369 0.092 Uiso 1 1 calc R U . . .
C83 C 0.44259(16) 0.7871(2) 0.40531(7) 0.0277(7) Uani 1 1 d . . . . .
C84 C 0.44369(17) 0.6872(2) 0.40350(8) 0.0309(7) Uani 1 1 d . . . . .
C85 C 0.40923(19) 0.6346(3) 0.42237(9) 0.0384(8) Uani 1 1 d . . . . .
H85 H 0.409675 0.567912 0.421165 0.046 Uiso 1 1 calc R U . . .
C86 C 0.37450(19) 0.6776(3) 0.44274(9) 0.0416(9) Uani 1 1 d . . . . .
H86 H 0.352346 0.640446 0.455772 0.050 Uiso 1 1 calc R U . . .
C87 C 0.37188(19) 0.7746(3) 0.44422(8) 0.0395(8) Uani 1 1 d . . . . .
H87 H 0.347413 0.803661 0.458168 0.047 Uiso 1 1 calc R U . . .
C88 C 0.40487(17) 0.8311(3) 0.42538(8) 0.0326(7) Uani 1 1 d . . . . .
C89 C 0.39946(19) 0.9371(3) 0.42770(8) 0.0376(8) Uani 1 1 d . . . . .
H89 H 0.413469 0.964949 0.409345 0.045 Uiso 1 1 calc R U . . .
C90 C 0.3285(2) 0.9687(3) 0.42985(9) 0.0449(9) Uani 1 1 d . . . . .
H90A H 0.299634 0.944213 0.412955 0.067 Uiso 1 1 calc R U . . .
H90B H 0.326512 1.037597 0.429859 0.067 Uiso 1 1 calc R U . . .
H90C H 0.314139 0.944495 0.448114 0.067 Uiso 1 1 calc R U . . .
C91 C 0.4451(2) 0.9764(3) 0.45396(11) 0.0529(11) Uani 1 1 d . . . . .
H91A H 0.435032 0.945922 0.472133 0.079 Uiso 1 1 calc R U . . .
H91B H 0.438280 1.044430 0.455407 0.079 Uiso 1 1 calc R U . . .
H91C H 0.491015 0.963928 0.451096 0.079 Uiso 1 1 calc R U . . .
C92 C 0.48334(19) 0.6351(3) 0.38250(9) 0.0370(8) Uani 1 1 d . . . . .
H92 H 0.501337 0.682791 0.369498 0.044 Uiso 1 1 calc R U . . .
C93 C 0.4403(2) 0.5671(3) 0.36288(11) 0.0557(11) Uani 1 1 d . . . . .
H93A H 0.467622 0.532828 0.350215 0.084 Uiso 1 1 calc R U . . .
H93B H 0.406277 0.602514 0.350629 0.084 Uiso 1 1 calc R U . . .
H93C H 0.419463 0.522339 0.375189 0.084 Uiso 1 1 calc R U . . .
C94 C 0.5412(2) 0.5837(4) 0.39928(13) 0.0635(13) Uani 1 1 d . . . . .
H94A H 0.524843 0.534324 0.411480 0.095 Uiso 1 1 calc R U . . .
H94B H 0.567925 0.628422 0.411900 0.095 Uiso 1 1 calc R U . . .
H94C H 0.568226 0.555351 0.385288 0.095 Uiso 1 1 calc R U . . .
C95 C 0.41453(16) 1.0619(2) 0.31871(8) 0.0289(7) Uani 1 1 d . . . . .
C96 C 0.38813(18) 1.1364(2) 0.33396(9) 0.0357(8) Uani 1 1 d . . . . .
C97 C 0.3287(2) 1.1765(3) 0.32167(11) 0.0465(10) Uani 1 1 d . . . . .
H97 H 0.309729 1.226111 0.331794 0.056 Uiso 1 1 calc R U . . .
C98 C 0.2972(2) 1.1456(3) 0.29523(11) 0.0518(11) Uani 1 1 d . . . . .
H98 H 0.256037 1.172076 0.287655 0.062 Uiso 1 1 calc R U . . .
C99 C 0.3249(2) 1.0765(3) 0.27971(10) 0.0476(10) Uani 1 1 d . . . . .
H99 H 0.303267 1.057344 0.261154 0.057 Uiso 1 1 calc R U . . .
C100 C 0.38400(18) 1.0341(3) 0.29059(8) 0.0357(8) Uani 1 1 d . . . . .
C101 C 0.4155(2) 0.9604(3) 0.27268(8) 0.0414(9) Uani 1 1 d . . . . .
H101 H 0.432010 0.908637 0.286439 0.050 Uiso 1 1 calc R U . . .
C102 C 0.4747(2) 1.0006(3) 0.25943(9) 0.0495(10) Uani 1 1 d . . . . .
H10A H 0.460365 1.053345 0.246412 0.074 Uiso 1 1 calc R U . . .
H10B H 0.494151 0.951612 0.248107 0.074 Uiso 1 1 calc R U . . .
H10C H 0.507509 1.022789 0.275270 0.074 Uiso 1 1 calc R U . . .
C103 C 0.3681(3) 0.9166(3) 0.24820(11) 0.0608(13) Uani 1 1 d . . . . .
H10D H 0.330375 0.889578 0.256619 0.091 Uiso 1 1 calc R U . . .
H10E H 0.390760 0.866929 0.238445 0.091 Uiso 1 1 calc R U . . .
H10F H 0.352642 0.965116 0.233793 0.091 Uiso 1 1 calc R U . . .
C104 C 0.4205(2) 1.1739(3) 0.36371(10) 0.0461(10) Uani 1 1 d . . . . .
H104 H 0.460233 1.134713 0.370023 0.055 Uiso 1 1 calc R U . . .
C105 C 0.3749(3) 1.1686(3) 0.38752(12) 0.0635(14) Uani 1 1 d . . . . .
H10G H 0.399915 1.181436 0.406716 0.095 Uiso 1 1 calc R U . . .
H10H H 0.355518 1.105565 0.387654 0.095 Uiso 1 1 calc R U . . .
H10I H 0.339766 1.215407 0.383572 0.095 Uiso 1 1 calc R U . . .
C106 C 0.4427(3) 1.2764(3) 0.36123(12) 0.0590(12) Uani 1 1 d . . . . .
H10J H 0.404014 1.316740 0.356523 0.089 Uiso 1 1 calc R U . . .
H10K H 0.471398 1.281575 0.345593 0.089 Uiso 1 1 calc R U . . .
H10L H 0.466813 1.296378 0.379984 0.089 Uiso 1 1 calc R U . . .
C107 C 0.36785(16) 0.8635(2) 0.33965(7) 0.0276(7) Uani 1 1 d . . . . .
C108 C 0.32029(18) 0.9239(2) 0.35004(8) 0.0317(7) Uani 1 1 d . . . . .
H108 H 0.335235 0.972870 0.363325 0.038 Uiso 1 1 calc R U . . .
C109 C 0.25313(18) 0.9151(3) 0.34176(9) 0.0375(8) Uani 1 1 d . . . . .
H109 H 0.223227 0.957121 0.349382 0.045 Uiso 1 1 calc R U . . .
C110 C 0.23002(18) 0.8452(3) 0.32244(9) 0.0369(8) Uani 1 1 d . . . . .
H110 H 0.184077 0.839119 0.316624 0.044 Uiso 1 1 calc R U . . .
C111 C 0.27356(19) 0.7836(3) 0.31148(8) 0.0379(8) Uani 1 1 d . . . . .
H111 H 0.257814 0.734974 0.298222 0.045 Uiso 1 1 calc R U . . .
C112 C 0.34135(17) 0.7939(2) 0.32021(8) 0.0317(7) Uani 1 1 d . . . . .
H112 H 0.370710 0.751228 0.312482 0.038 Uiso 1 1 calc R U . . .
C113 C 0.54682(17) 0.7657(2) 0.31546(7) 0.0296(7) Uani 1 1 d . . . . .
C114 C 0.56271(19) 0.6695(3) 0.31678(8) 0.0359(8) Uani 1 1 d . . . . .
H114 H 0.532650 0.625930 0.323578 0.043 Uiso 1 1 calc R U . . .
C115 C 0.6217(2) 0.6370(3) 0.30829(9) 0.0464(10) Uani 1 1 d . . . . .
H115 H 0.632198 0.571938 0.309822 0.056 Uiso 1 1 calc R U . . .
C116 C 0.6649(2) 0.6985(4) 0.29773(10) 0.0535(12) Uani 1 1 d . . . . .
H116 H 0.705219 0.676243 0.291880 0.064 Uiso 1 1 calc R U . . .
C117 C 0.6496(2) 0.7925(4) 0.29564(9) 0.0499(11) Uani 1 1 d . . . . .
H117 H 0.679741 0.835000 0.288362 0.060 Uiso 1 1 calc R U . . .
C118 C 0.5910(2) 0.8266(3) 0.30395(9) 0.0417(9) Uani 1 1 d . . . . .
H118 H 0.580869 0.891702 0.301826 0.050 Uiso 1 1 calc R U . . .
C123 C 0.9686(3) 0.8926(4) 0.44574(11) 0.1218(19) Uani 1 1 d G U . . .
H123 H 0.989029 0.926453 0.431364 0.146 Uiso 1 1 calc R U . . .
C122 C 0.9411(3) 0.9409(3) 0.46774(12) 0.1241(19) Uani 1 1 d G U . . .
H122 H 0.942695 1.007683 0.468396 0.149 Uiso 1 1 calc R U . . .
C121 C 0.9111(3) 0.8914(3) 0.48877(10) 0.1153(18) Uani 1 1 d G U . . .
H121 H 0.892325 0.924414 0.503805 0.138 Uiso 1 1 calc R U . . .
C120 C 0.9087(3) 0.7937(3) 0.48781(10) 0.1033(17) Uani 1 1 d G U . . .
H120 H 0.888288 0.759915 0.502181 0.124 Uiso 1 1 calc R U . . .
C119 C 0.9363(3) 0.7455(3) 0.46581(11) 0.0982(17) Uani 1 1 d G U . . .
H119 H 0.934621 0.678684 0.465150 0.118 Uiso 1 1 calc R U . . .
C124 C 0.9662(3) 0.7949(4) 0.44478(10) 0.1090(18) Uani 1 1 d G U . . .
H124 H 0.984992 0.761951 0.429741 0.131 Uiso 1 1 calc R U . . .
C129 C 0.24208(17) 0.7233(3) 0.51570(8) 0.0846(19) Uani 1 1 d G . . . .
H129 H 0.279130 0.686372 0.523063 0.101 Uiso 1 1 calc R U . . .
C128 C 0.24914(15) 0.8195(3) 0.51153(9) 0.0785(17) Uani 1 1 d G . . . .
H128 H 0.291003 0.848302 0.516046 0.094 Uiso 1 1 calc R U . . .
C127 C 0.1949(2) 0.8734(2) 0.50076(9) 0.0797(17) Uani 1 1 d G . . . .
H127 H 0.199751 0.939176 0.497914 0.096 Uiso 1 1 calc R U . . .
C126 C 0.13367(16) 0.8312(2) 0.49416(9) 0.0693(14) Uani 1 1 d G . . . .
H126 H 0.096626 0.868122 0.486800 0.083 Uiso 1 1 calc R U . . .
C125 C 0.12662(16) 0.7350(3) 0.49833(8) 0.0648(14) Uani 1 1 d G . . . .
H125 H 0.084751 0.706193 0.493817 0.078 Uiso 1 1 calc R U . . .
C130 C 0.1808(2) 0.6811(2) 0.50910(8) 0.0751(16) Uani 1 1 d G . . . .
H130 H 0.176002 0.615316 0.511949 0.090 Uiso 1 1 calc R U . . .
C136 C 0.3816(2) 0.4394(3) 0.47537(16) 0.112(3) Uani 1 1 d G . . . .
H136 H 0.424577 0.451426 0.484903 0.135 Uiso 1 1 calc R U . . .
C135 C 0.3735(3) 0.3966(3) 0.44785(16) 0.109(3) Uani 1 1 d G . . . .
H135 H 0.410939 0.379355 0.438579 0.131 Uiso 1 1 calc R U . . .
C134 C 0.3106(4) 0.3789(3) 0.43390(9) 0.097(2) Uani 1 1 d G . . . .
H134 H 0.305063 0.349638 0.415093 0.117 Uiso 1 1 calc R U . . .
C133 C 0.2558(2) 0.4041(3) 0.44747(12) 0.094(2) Uani 1 1 d G . . . .
H133 H 0.212822 0.391991 0.437931 0.113 Uiso 1 1 calc R U . . .
C132 C 0.2639(3) 0.4469(3) 0.47498(12) 0.088(2) Uani 1 1 d G . . . .
H132 H 0.226458 0.464061 0.484255 0.106 Uiso 1 1 calc R U . . .
C131 C 0.3268(3) 0.4645(3) 0.48893(9) 0.098(2) Uani 1 1 d G . . . .
H131 H 0.332335 0.493779 0.507741 0.118 Uiso 1 1 calc R U . . .
C141 C 0.09185(18) 0.8146(3) 0.58932(9) 0.0854(19) Uani 1 1 d G . . . .
H141 H 0.065550 0.862449 0.579359 0.103 Uiso 1 1 calc R U . . .
C140 C 0.07234(16) 0.7728(4) 0.61437(9) 0.090(2) Uani 1 1 d G . . . .
H140 H 0.032696 0.792074 0.621532 0.108 Uiso 1 1 calc R U . . .
C139 C 0.1108(2) 0.7027(3) 0.62894(8) 0.090(2) Uani 1 1 d G . . . .
H139 H 0.097481 0.674105 0.646062 0.108 Uiso 1 1 calc R U . . .
C138 C 0.16882(19) 0.6744(3) 0.61846(9) 0.0844(18) Uani 1 1 d G . . . .
H138 H 0.195121 0.626512 0.628419 0.101 Uiso 1 1 calc R U . . .
C137 C 0.18834(16) 0.7162(3) 0.59341(9) 0.0735(16) Uani 1 1 d G . . . .
H137 H 0.227976 0.696886 0.586247 0.088 Uiso 1 1 calc R U . . .
C142 C 0.14985(19) 0.7863(3) 0.57884(7) 0.0694(15) Uani 1 1 d G . . . .
H142 H 0.163192 0.814855 0.561717 0.083 Uiso 1 1 calc R U . . .
C148 C 0.5965(2) 0.2282(3) 0.41708(7) 0.0811(18) Uani 1 1 d G . . . .
H148 H 0.609347 0.210791 0.398521 0.097 Uiso 1 1 calc R U . . .
C147 C 0.5950(2) 0.3226(3) 0.42496(9) 0.0870(19) Uani 1 1 d G . . . .
H147 H 0.606829 0.369655 0.411803 0.104 Uiso 1 1 calc R U . . .
C146 C 0.5762(2) 0.3481(2) 0.45211(9) 0.0863(19) Uani 1 1 d G . . . .
H146 H 0.575202 0.412556 0.457504 0.104 Uiso 1 1 calc R U . . .
C145 C 0.5589(2) 0.2792(3) 0.47137(7) 0.0858(19) Uani 1 1 d G . . . .
H145 H 0.546092 0.296594 0.489924 0.103 Uiso 1 1 calc R U . . .
C144 C 0.5604(2) 0.1848(3) 0.46348(8) 0.0811(17) Uani 1 1 d G . . . .
H144 H 0.548609 0.137730 0.476643 0.097 Uiso 1 1 calc R U . . .
C143 C 0.5792(2) 0.1593(2) 0.43633(9) 0.0793(16) Uani 1 1 d G . . . .
H143 H 0.580236 0.094827 0.430942 0.095 Uiso 1 1 calc R U . . .
C149 C 0.7990(4) 0.0208(7) 0.2516(3) 0.101(3) Uani 0.5 1 d G U P A -1
H149 H 0.845262 0.012383 0.255423 0.122 Uiso 0.5 1 calc R U P A -1
C150 C 0.7699(6) 0.0346(7) 0.2228(3) 0.097(3) Uani 0.5 1 d G U P A -1
H150 H 0.796318 0.035634 0.207098 0.117 Uiso 0.5 1 calc R U P A -1
C151 C 0.7022(6) 0.0468(7) 0.2172(2) 0.100(3) Uani 0.5 1 d G U P A -1
H151 H 0.682307 0.056273 0.197571 0.120 Uiso 0.5 1 calc R U P A -1
C152 C 0.6635(5) 0.0453(7) 0.2402(3) 0.102(3) Uani 0.5 1 d G U P A -1
H152 H 0.617240 0.053661 0.236371 0.123 Uiso 0.5 1 calc R U P A -1
C153 C 0.6926(6) 0.0315(8) 0.2689(3) 0.102(4) Uani 0.5 1 d G U P A -1
H153 H 0.666183 0.030411 0.284696 0.122 Uiso 0.5 1 calc R U P A -1
C154 C 0.7603(6) 0.0192(7) 0.2746(2) 0.103(3) Uani 0.5 1 d G U P A -1
H154 H 0.780194 0.009772 0.294223 0.123 Uiso 0.5 1 calc R U P A -1
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'
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
C38 K1 C37 25.26(9) . . ?
C38 K1 C39 25.29(11) . . ?
C38 K1 C48 99.38(10) . . ?
C38 K1 C50 113.32(11) . . ?
C38 K1 C51 138.26(11) . . ?
C38 K1 C52 144.98(10) . . ?
C38 K1 C53 122.37(10) . . ?
C38 K1 C113 116.27(10) . 2 ?
C38 K1 C114 106.26(10) . 2 ?
C38 K1 C118 98.88(10) . 2 ?
C39 K1 C37 44.53(10) . . ?
C39 K1 C51 162.68(11) . . ?
C39 K1 C113 110.72(10) . 2 ?
C39 K1 C114 112.43(11) . 2 ?
C48 K1 C37 74.13(9) . . ?
C48 K1 C39 113.46(10) . . ?
C48 K1 C50 45.61(9) . . ?
C48 K1 C51 53.21(9) . . ?
C48 K1 C52 45.69(9) . . ?
C48 K1 C113 134.22(9) . 2 ?
C48 K1 C114 120.07(10) . 2 ?
C48 K1 C118 159.21(10) . 2 ?
C49 K1 C37 74.02(9) . . ?
C49 K1 C38 96.45(10) . . ?
C49 K1 C39 118.53(11) . . ?
C49 K1 C48 25.77(9) . . ?
C49 K1 C50 25.33(9) . . ?
C49 K1 C51 44.39(9) . . ?
C49 K1 C52 51.64(10) . . ?
C49 K1 C53 44.33(9) . . ?
C49 K1 C113 117.13(9) . 2 ?
C49 K1 C114 97.14(10) . 2 ?
C49 K1 C118 141.12(10) . 2 ?
C50 K1 C37 95.17(10) . . ?
C50 K1 C39 138.28(11) . . ?
C50 K1 C51 25.00(10) . . ?
C50 K1 C52 44.14(10) . . ?
C50 K1 C113 92.12(9) . 2 ?
C50 K1 C114 74.47(10) . 2 ?
C51 K1 C37 118.25(10) . . ?
C51 K1 C114 72.57(10) . 2 ?
C52 K1 C37 119.79(9) . . ?
C52 K1 C39 154.03(11) . . ?
C52 K1 C51 25.11(10) . . ?
C52 K1 C113 93.87(10) . 2 ?
C52 K1 C114 93.33(10) . 2 ?
C53 K1 C37 97.53(9) . . ?
C53 K1 C39 128.98(10) . . ?
C53 K1 C48 25.87(9) . . ?
C53 K1 C50 51.75(10) . . ?
C53 K1 C51 44.59(9) . . ?
C53 K1 C52 25.45(10) . . ?
C53 K1 C113 119.23(9) . 2 ?
C53 K1 C114 116.96(10) . 2 ?
C53 K1 C118 138.66(10) . 2 ?
C113 K1 C37 137.52(9) 2 . ?
C113 K1 C51 81.06(9) 2 . ?
C113 K1 C114 25.45(9) 2 2 ?
C114 K1 C37 119.84(10) 2 . ?
C118 K1 C37 123.81(10) 2 . ?
C118 K1 C39 87.19(10) 2 . ?
C118 K1 C50 116.93(10) 2 . ?
C118 K1 C51 106.09(10) 2 . ?
C118 K1 C52 115.11(10) 2 . ?
C118 K1 C113 25.43(10) 2 2 ?
C118 K1 C114 44.22(10) 2 2 ?
C55 K2 C85 133.82(11) . . ?
C56 K2 C55 24.82(10) . . ?
C56 K2 C85 115.23(11) . . ?
C56 K2 C110 88.97(11) . . ?
C56 K2 C111 112.28(11) . . ?
C57 K2 C55 44.15(11) . . ?
C57 K2 C56 25.00(12) . . ?
C57 K2 C85 91.21(11) . . ?
C57 K2 C109 106.47(12) . . ?
C57 K2 C110 113.72(11) . . ?
C57 K2 C111 135.87(11) . . ?
C58 K2 C55 51.53(11) . . ?
C58 K2 C56 44.31(12) . . ?
C58 K2 C57 25.63(12) . . ?
C58 K2 C59 25.40(10) . . ?
C58 K2 C85 83.34(11) . . ?
C58 K2 C107 169.47(11) . . ?
C58 K2 C108 143.44(11) . . ?
C58 K2 C109 125.17(11) . . ?
C58 K2 C110 122.09(11) . . ?
C58 K2 C111 134.84(11) . . ?
C58 K2 C112 158.95(10) . . ?
C59 K2 C55 44.17(10) . . ?
C59 K2 C56 51.56(11) . . ?
C59 K2 C57 44.90(11) . . ?
C59 K2 C85 99.09(10) . . ?
C59 K2 C107 155.57(10) . . ?
C59 K2 C109 116.10(10) . . ?
C59 K2 C110 103.42(10) . . ?
C59 K2 C111 110.49(10) . . ?
C59 K2 C112 133.57(10) . . ?
C107 K2 C55 120.59(10) . . ?
C107 K2 C56 125.35(11) . . ?
C107 K2 C57 144.24(11) . . ?
C107 K2 C85 102.66(9) . . ?
C107 K2 C109 45.90(9) . . ?
C107 K2 C110 53.07(9) . . ?
C107 K2 C111 45.60(9) . . ?
C108 K2 C55 98.03(10) . . ?
C108 K2 C56 99.32(11) . . ?
C108 K2 C57 119.14(12) . . ?
C108 K2 C59 141.12(10) . . ?
C108 K2 C85 118.25(10) . . ?
C108 K2 C107 26.08(9) . . ?
C108 K2 C109 25.41(9) . . ?
C108 K2 C110 44.23(9) . . ?
C108 K2 C111 51.60(9) . . ?
C108 K2 C112 44.20(9) . . ?
C109 K2 C55 74.82(10) . . ?
C109 K2 C56 82.47(11) . . ?
C109 K2 C85 143.48(10) . . ?
C109 K2 C110 24.87(10) . . ?
C109 K2 C111 44.04(10) . . ?
C110 K2 C55 72.01(10) . . ?
C110 K2 C85 154.16(10) . . ?
C111 K2 C55 91.90(11) . . ?
C111 K2 C85 132.50(10) . . ?
C111 K2 C110 24.91(10) . . ?
C112 K2 C55 115.92(10) . . ?
C112 K2 C56 132.43(11) . . ?
C112 K2 C57 157.40(11) . . ?
C112 K2 C85 110.08(10) . . ?
C112 K2 C107 25.53(9) . . ?
C112 K2 C109 51.65(10) . . ?
C112 K2 C110 44.34(9) . . ?
C112 K2 C111 25.50(9) . . ?
O2 Al1 O1 89.62(10) . . ?
O2 Al1 N1 114.02(12) . . ?
O2 Al1 N2 108.10(12) . . ?
O2 Al1 C48 97.34(13) . . ?
N1 Al1 O1 76.61(10) . . ?
N1 Al1 C48 98.60(13) . . ?
N2 Al1 O1 77.25(11) . . ?
N2 Al1 N1 129.58(13) . . ?
N2 Al1 C48 102.32(13) . . ?
C48 Al1 O1 172.76(12) . . ?
O4 Al2 O3 90.02(10) . . ?
O4 Al2 N3 108.78(12) . . ?
O4 Al2 N4 112.55(12) . . ?
O4 Al2 C107 96.82(13) . . ?
N3 Al2 O3 77.02(10) . . ?
N3 Al2 N4 130.27(12) . . ?
N3 Al2 C107 102.37(13) . . ?
N4 Al2 O3 76.54(10) . . ?
N4 Al2 C107 98.99(13) . . ?
C107 Al2 O3 172.90(13) . . ?
C1 O1 Al1 115.91(19) . . ?
C13 O1 Al1 115.33(19) . . ?
C13 O1 C1 113.8(2) . . ?
C54 O2 Al1 137.0(2) . . ?
C60 O3 Al2 115.43(19) . . ?
C60 O3 C72 113.7(2) . . ?
C72 O3 Al2 116.06(19) . . ?
C113 O4 Al2 136.5(2) . . ?
C2 N1 Al1 119.8(2) . . ?
C2 N1 C24 117.0(3) . . ?
C24 N1 Al1 123.2(2) . . ?
C12 N2 Al1 118.9(2) . . ?
C12 N2 C36 113.9(3) . . ?
C36 N2 Al1 126.6(2) . . ?
C61 N3 Al2 119.2(2) . . ?
C61 N3 C83 112.5(3) . . ?
C83 N3 Al2 127.9(2) . . ?
C71 N4 Al2 119.9(2) . . ?
C71 N4 C95 116.3(3) . . ?
C95 N4 Al2 123.7(2) . . ?
O1 C1 C2 112.0(3) . . ?
C6 C1 O1 121.3(3) . . ?
C6 C1 C2 126.5(3) . . ?
N1 C2 C1 115.4(3) . . ?
N1 C2 C3 129.6(3) . . ?
C1 C2 C3 114.9(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C14 121.7(3) . . ?
C5 C4 C14 119.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 C7 117.1(3) . . ?
C5 C6 C7 126.6(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 C19 108.7(3) . . ?
C18 C7 C6 111.0(3) . . ?
C18 C7 C8 112.2(3) . . ?
C18 C7 C19 108.6(3) . . ?
C19 C7 C6 108.9(3) . . ?
C9 C8 C7 126.1(3) . . ?
C13 C8 C7 118.7(3) . . ?
C13 C8 C9 115.2(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 C20 122.0(3) . . ?
C11 C10 C20 118.0(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
N2 C12 C11 128.5(3) . . ?
C13 C12 N2 115.9(3) . . ?
C13 C12 C11 115.6(3) . . ?
C8 C13 O1 120.0(3) . . ?
C8 C13 C12 127.3(3) . . ?
C12 C13 O1 112.6(3) . . ?
C4 C14 C15 109.7(3) . . ?
C4 C14 C17 109.6(3) . . ?
C15 C14 C17 108.5(4) . . ?
C16 C14 C4 113.0(3) . . ?
C16 C14 C15 107.9(3) . . ?
C16 C14 C17 107.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 109.9(3) . . ?
C22 C20 C10 112.5(3) . . ?
C22 C20 C21 107.6(4) . . ?
C22 C20 C23 107.9(4) . . ?
C23 C20 C10 109.0(4) . . ?
C23 C20 C21 109.9(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 119.2(3) . . ?
C29 C24 N1 120.5(3) . . ?
C29 C24 C25 120.2(3) . . ?
C24 C25 C33 121.0(3) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C33 120.3(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C30 123.7(3) . . ?
C28 C29 C24 118.5(4) . . ?
C28 C29 C30 117.8(4) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C32 111.9(4) . . ?
C31 C30 C29 112.3(4) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 108.8(3) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 110.6(3) . . ?
C25 C33 C35 113.7(4) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 109.5(3) . . ?
C35 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 K1 122.9(2) . . ?
C37 C36 K1 73.34(19) . . ?
C37 C36 N2 120.7(3) . . ?
C37 C36 C41 119.2(3) . . ?
C41 C36 K1 77.2(2) . . ?
C41 C36 N2 120.0(3) . . ?
C36 C37 K1 81.9(2) . . ?
C36 C37 C45 121.7(3) . . ?
C38 C37 K1 73.7(2) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C45 119.3(3) . . ?
C45 C37 K1 116.0(2) . . ?
K1 C38 H38 110.9 . . ?
C37 C38 K1 81.1(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 K1 79.0(2) . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.1 . . ?
K1 C39 H39 113.8 . . ?
C38 C39 K1 75.8(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 K1 80.6(2) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
K1 C40 H40 115.7 . . ?
C39 C40 K1 74.9(2) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(4) . . ?
C41 C40 K1 80.8(2) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 K1 78.1(2) . . ?
C36 C41 C42 122.9(3) . . ?
C40 C41 K1 74.5(2) . . ?
C40 C41 C36 118.6(4) . . ?
C40 C41 C42 118.5(4) . . ?
C42 C41 K1 118.6(2) . . ?
C41 C42 H42 107.9 . . ?
C41 C42 C43 111.3(4) . . ?
C41 C42 C44 110.8(4) . . ?
C43 C42 H42 107.9 . . ?
C43 C42 C44 110.8(4) . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.9 . . ?
C37 C45 C46 113.0(3) . . ?
C37 C45 C47 111.0(3) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Al1 C48 K1 122.93(13) . . ?
C49 C48 K1 76.16(19) . . ?
C49 C48 Al1 124.2(3) . . ?
C49 C48 C53 114.6(3) . . ?
C53 C48 K1 76.49(19) . . ?
C53 C48 Al1 120.7(3) . . ?
K1 C49 H49 115.0 . . ?
C48 C49 K1 78.1(2) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 K1 78.8(2) . . ?
C50 C49 C48 123.4(3) . . ?
C50 C49 H49 118.3 . . ?
K1 C50 H50 116.4 . . ?
C49 C50 K1 75.8(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 K1 78.4(2) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
K1 C51 H51 117.3 . . ?
C50 C51 K1 76.6(2) . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(3) . . ?
C52 C51 K1 76.7(2) . . ?
C52 C51 H51 120.3 . . ?
K1 C52 H52 116.5 . . ?
C51 C52 K1 78.2(2) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 K1 76.0(2) . . ?
C53 C52 H52 120.0 . . ?
K1 C53 H53 115.5 . . ?
C48 C53 K1 77.6(2) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 K1 78.5(2) . . ?
C52 C53 C48 122.6(3) . . ?
C52 C53 H53 118.7 . . ?
O2 C54 K2 117.1(2) . . ?
O2 C54 C55 119.7(3) . . ?
O2 C54 C59 122.8(3) . . ?
C55 C54 K2 76.6(2) . . ?
C59 C54 K2 73.7(2) . . ?
C59 C54 C55 117.5(3) . . ?
K2 C55 H55 116.1 . . ?
C54 C55 K2 78.3(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 K2 76.7(2) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.5 . . ?
K2 C56 H56 116.4 . . ?
C55 C56 K2 78.5(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 K2 76.2(2) . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
K2 C57 H57 115.9 . . ?
C56 C57 K2 78.8(2) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(4) . . ?
C58 C57 K2 75.4(2) . . ?
C58 C57 H57 120.7 . . ?
K2 C58 H58 113.5 . . ?
C57 C58 K2 78.9(2) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 K2 78.4(2) . . ?
C59 C58 C57 120.7(4) . . ?
C59 C58 H58 119.6 . . ?
K2 C59 H59 113.5 . . ?
C54 C59 K2 81.1(2) . . ?
C54 C59 H59 119.5 . . ?
C58 C59 K2 76.2(2) . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 H59 119.5 . . ?
O3 C60 C61 112.4(3) . . ?
C65 C60 O3 121.3(3) . . ?
C65 C60 C61 126.1(3) . . ?
N3 C61 C62 128.7(3) . . ?
C60 C61 N3 115.8(3) . . ?
C60 C61 C62 115.4(3) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 C73 121.5(3) . . ?
C64 C63 C73 118.4(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 116.8(3) . . ?
C60 C65 C66 118.0(3) . . ?
C64 C65 C66 125.1(3) . . ?
C65 C66 C78 108.9(3) . . ?
C67 C66 C65 107.3(3) . . ?
C67 C66 C78 108.4(3) . . ?
C77 C66 C65 111.7(3) . . ?
C77 C66 C67 111.6(3) . . ?
C77 C66 C78 108.9(3) . . ?
C68 C67 C66 125.5(3) . . ?
C72 C67 C66 118.3(3) . . ?
C72 C67 C68 116.2(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.7(3) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C79 118.6(3) . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 C79 121.7(3) . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(3) . . ?
C71 C70 H70 119.3 . . ?
N4 C71 C70 129.3(3) . . ?
N4 C71 C72 115.7(3) . . ?
C72 C71 C70 115.0(3) . . ?
O3 C72 C71 111.6(3) . . ?
C67 C72 O3 121.6(3) . . ?
C67 C72 C71 126.6(3) . . ?
C74 C73 C63 112.3(3) . . ?
C74 C73 C75 107.4(4) . . ?
C75 C73 C63 109.1(3) . . ?
C76 C73 C63 110.0(3) . . ?
C76 C73 C74 109.6(4) . . ?
C76 C73 C75 108.4(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C77 H77A 109.5 . . ?
C66 C77 H77B 109.5 . . ?
C66 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C66 C78 H78A 109.5 . . ?
C66 C78 H78B 109.5 . . ?
C66 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C69 109.5(3) . . ?
C80 C79 C81 108.2(4) . . ?
C80 C79 C82 109.7(4) . . ?
C81 C79 C69 112.6(3) . . ?
C82 C79 C69 109.1(3) . . ?
C82 C79 C81 107.7(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 K2 122.6(2) . . ?
C84 C83 K2 76.40(19) . . ?
C84 C83 N3 119.6(3) . . ?
C88 C83 K2 76.4(2) . . ?
C88 C83 N3 120.6(3) . . ?
C88 C83 C84 119.5(3) . . ?
C83 C84 K2 78.30(19) . . ?
C83 C84 C92 122.4(3) . . ?
C85 C84 K2 77.0(2) . . ?
C85 C84 C83 119.1(3) . . ?
C85 C84 C92 118.4(3) . . ?
C92 C84 K2 117.0(2) . . ?
K2 C85 H85 114.2 . . ?
C84 C85 K2 78.1(2) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 K2 78.7(2) . . ?
C86 C85 C84 121.3(4) . . ?
C86 C85 H85 119.4 . . ?
K2 C86 H86 116.7 . . ?
C85 C86 K2 76.7(2) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(4) . . ?
C87 C86 K2 77.4(2) . . ?
C87 C86 H86 120.0 . . ?
K2 C87 H87 115.7 . . ?
C86 C87 K2 78.0(2) . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(4) . . ?
C88 C87 K2 77.3(2) . . ?
C88 C87 H87 119.5 . . ?
C83 C88 K2 78.5(2) . . ?
C83 C88 C89 122.4(3) . . ?
C87 C88 K2 77.6(2) . . ?
C87 C88 C83 118.9(3) . . ?
C87 C88 C89 118.7(3) . . ?
C89 C88 K2 114.8(2) . . ?
C88 C89 H89 107.7 . . ?
C88 C89 C90 111.9(3) . . ?
C88 C89 C91 111.9(3) . . ?
C90 C89 H89 107.7 . . ?
C90 C89 C91 109.6(3) . . ?
C91 C89 H89 107.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92 107.8 . . ?
C84 C92 C93 111.5(3) . . ?
C93 C92 H92 107.8 . . ?
C94 C92 C84 110.9(4) . . ?
C94 C92 H92 107.8 . . ?
C94 C92 C93 110.7(4) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N4 120.8(3) . . ?
C96 C95 C100 120.3(3) . . ?
C100 C95 N4 118.9(3) . . ?
C95 C96 C104 123.3(3) . . ?
C97 C96 C95 118.2(4) . . ?
C97 C96 C104 118.5(4) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 C96 121.2(4) . . ?
C98 C97 H97 119.4 . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.4(4) . . ?
C99 C98 H98 119.8 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.3(4) . . ?
C100 C99 H99 119.3 . . ?
C95 C100 C101 120.8(3) . . ?
C99 C100 C95 118.4(4) . . ?
C99 C100 C101 120.8(4) . . ?
C100 C101 H101 107.5 . . ?
C100 C101 C102 111.2(3) . . ?
C100 C101 C103 113.8(4) . . ?
C102 C101 H101 107.5 . . ?
C103 C101 H101 107.5 . . ?
C103 C101 C102 109.1(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C96 C104 H104 108.2 . . ?
C105 C104 C96 112.4(4) . . ?
C105 C104 H104 108.2 . . ?
C105 C104 C106 108.2(4) . . ?
C106 C104 C96 111.4(4) . . ?
C106 C104 H104 108.2 . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C106 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
Al2 C107 K2 121.38(14) . . ?
C108 C107 K2 75.72(19) . . ?
C108 C107 Al2 123.2(3) . . ?
C112 C107 K2 77.1(2) . . ?
C112 C107 Al2 122.2(3) . . ?
C112 C107 C108 114.3(3) . . ?
K2 C108 H108 114.5 . . ?
C107 C108 K2 78.20(19) . . ?
C107 C108 H108 118.3 . . ?
C109 C108 K2 79.1(2) . . ?
C109 C108 C107 123.3(3) . . ?
C109 C108 H108 118.3 . . ?
K2 C109 H109 115.9 . . ?
C108 C109 K2 75.5(2) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 K2 79.1(2) . . ?
C110 C109 C108 119.7(3) . . ?
C110 C109 H109 120.2 . . ?
K2 C110 H110 117.7 . . ?
C109 C110 K2 76.0(2) . . ?
C109 C110 H110 119.9 . . ?
C109 C110 C111 120.1(3) . . ?
C111 C110 K2 77.2(2) . . ?
C111 C110 H110 119.9 . . ?
K2 C111 H111 117.0 . . ?
C110 C111 K2 77.9(2) . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.1(3) . . ?
C112 C111 K2 75.5(2) . . ?
C112 C111 H111 120.4 . . ?
K2 C112 H112 115.6 . . ?
C107 C112 K2 77.4(2) . . ?
C107 C112 C111 123.4(3) . . ?
C107 C112 H112 118.3 . . ?
C111 C112 K2 79.0(2) . . ?
C111 C112 H112 118.3 . . ?
O4 C113 K1 113.4(2) . 2 ?
O4 C113 C114 119.8(3) . . ?
O4 C113 C118 122.6(3) . . ?
C114 C113 K1 77.9(2) . 2 ?
C118 C113 K1 76.9(2) . 2 ?
C118 C113 C114 117.5(3) . . ?
K1 C114 H114 112.7 2 . ?
C113 C114 K1 76.7(2) . 2 ?
C113 C114 H114 119.5 . . ?
C115 C114 K1 81.4(2) . 2 ?
C115 C114 C113 121.0(4) . . ?
C115 C114 H114 119.5 . . ?
K1 C115 H115 117.6 2 . ?
C114 C115 K1 73.9(2) . 2 ?
C114 C115 H115 119.9 . . ?
C116 C115 K1 79.4(3) . 2 ?
C116 C115 C114 120.3(4) . . ?
C116 C115 H115 119.9 . . ?
K1 C116 H116 118.7 2 . ?
C115 C116 K1 76.7(3) . 2 ?
C115 C116 H116 120.2 . . ?
C115 C116 C117 119.6(4) . . ?
C117 C116 K1 75.4(3) . 2 ?
C117 C116 H116 120.2 . . ?
K1 C117 H117 116.5 2 . ?
C116 C117 K1 80.6(3) . 2 ?
C116 C117 H117 119.4 . . ?
C116 C117 C118 121.2(4) . . ?
C118 C117 K1 74.1(2) . 2 ?
C118 C117 H117 119.4 . . ?
K1 C118 H118 111.8 2 . ?
C113 C118 K1 77.6(2) . 2 ?
C113 C118 H118 119.9 . . ?
C117 C118 K1 81.0(2) . 2 ?
C117 C118 C113 120.3(4) . . ?
C117 C118 H118 119.9 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C124 120.0 . . ?
C124 C119 H119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 C123 120.0 . . ?
C119 C124 H124 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C126 C125 C130 120.0 . . ?
C130 C125 H125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 C129 120.0 . . ?
C125 C130 H130 120.0 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C131 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C136 C131 H131 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C139 C140 H140 120.0 . . ?
C140 C139 H139 120.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C138 C137 C142 120.0 . . ?
C142 C137 H137 120.0 . . ?
C141 C142 H142 120.0 . . ?
C137 C142 C141 120.0 . . ?
C137 C142 H142 120.0 . . ?
C147 C148 H148 120.0 . . ?
C147 C148 C143 120.0 . . ?
C143 C148 H148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C148 C143 H143 120.0 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 H143 120.0 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C154 120.0 . . ?
C154 C149 H149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C150 C151 C152 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C151 C152 C153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C149 C154 H154 120.0 . . ?
C153 C154 C149 120.0 . . ?
C153 C154 H154 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
K1 C37 3.231(4) . ?
K1 C38 3.138(4) . ?
K1 C39 3.177(4) . ?
K1 C48 3.160(3) . ?
K1 C49 3.136(4) . ?
K1 C50 3.173(4) . ?
K1 C51 3.196(4) . ?
K1 C52 3.177(4) . ?
K1 C53 3.146(4) . ?
K1 C113 3.182(3) 2 ?
K1 C114 3.197(4) 2 ?
K1 C118 3.173(4) 2 ?
K2 C55 3.218(4) . ?
K2 C56 3.196(4) . ?
K2 C57 3.165(4) . ?
K2 C58 3.121(4) . ?
K2 C59 3.147(4) . ?
K2 C85 3.222(4) . ?
K2 C107 3.163(3) . ?
K2 C108 3.131(4) . ?
K2 C109 3.175(4) . ?
K2 C110 3.212(4) . ?
K2 C111 3.203(4) . ?
K2 C112 3.159(4) . ?
Al1 O1 2.102(2) . ?
Al1 O2 1.787(3) . ?
Al1 N1 1.958(3) . ?
Al1 N2 1.949(3) . ?
Al1 C48 2.031(3) . ?
Al2 O3 2.107(2) . ?
Al2 O4 1.794(2) . ?
Al2 N3 1.944(3) . ?
Al2 N4 1.945(3) . ?
Al2 C107 2.021(3) . ?
O1 C1 1.399(4) . ?
O1 C13 1.395(4) . ?
O2 C54 1.334(4) . ?
O3 C60 1.388(4) . ?
O3 C72 1.390(4) . ?
O4 C113 1.329(4) . ?
N1 C2 1.381(4) . ?
N1 C24 1.438(4) . ?
N2 C12 1.397(4) . ?
N2 C36 1.436(4) . ?
N3 C61 1.393(4) . ?
N3 C83 1.431(4) . ?
N4 C71 1.382(4) . ?
N4 C95 1.433(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.369(5) . ?
C2 C3 1.408(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 C5 1.411(5) . ?
C4 C14 1.533(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.546(5) . ?
C7 C8 1.527(5) . ?
C7 C18 1.527(5) . ?
C7 C19 1.537(5) . ?
C8 C9 1.413(5) . ?
C8 C13 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 C11 1.416(5) . ?
C10 C20 1.542(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(5) . ?
C12 C13 1.385(5) . ?
C14 C15 1.537(6) . ?
C14 C16 1.529(6) . ?
C14 C17 1.541(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(7) . ?
C20 C22 1.523(6) . ?
C20 C23 1.525(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.408(5) . ?
C24 C29 1.408(5) . ?
C25 C26 1.395(5) . ?
C25 C33 1.527(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(5) . ?
C29 C30 1.526(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.520(6) . ?
C30 C32 1.536(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.533(6) . ?
C33 C35 1.534(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.414(5) . ?
C36 C41 1.424(5) . ?
C37 C38 1.395(5) . ?
C37 C45 1.520(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(5) . ?
C41 C42 1.510(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.515(7) . ?
C42 C44 1.531(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.543(6) . ?
C45 C47 1.534(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.404(5) . ?
C48 C53 1.412(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(5) . ?
C54 C59 1.397(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(5) . ?
C60 C65 1.379(5) . ?
C61 C62 1.400(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(5) . ?
C63 C64 1.413(5) . ?
C63 C73 1.540(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(5) . ?
C65 C66 1.543(5) . ?
C66 C67 1.540(5) . ?
C66 C77 1.516(5) . ?
C66 C78 1.545(5) . ?
C67 C68 1.408(5) . ?
C67 C72 1.368(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.407(5) . ?
C69 C70 1.398(5) . ?
C69 C79 1.542(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.408(5) . ?
C71 C72 1.399(5) . ?
C73 C74 1.528(6) . ?
C73 C75 1.537(6) . ?
C73 C76 1.507(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.528(6) . ?
C79 C81 1.531(6) . ?
C79 C82 1.530(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.423(5) . ?
C83 C88 1.412(5) . ?
C84 C85 1.394(5) . ?
C84 C92 1.520(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.406(5) . ?
C88 C89 1.515(5) . ?
C89 H89 1.0000 . ?
C89 C90 1.533(5) . ?
C89 C91 1.537(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.525(6) . ?
C92 C94 1.520(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.410(5) . ?
C95 C100 1.418(5) . ?
C96 C97 1.400(5) . ?
C96 C104 1.537(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.372(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.389(5) . ?
C100 C101 1.520(6) . ?
C101 H101 1.0000 . ?
C101 C102 1.527(6) . ?
C101 C103 1.525(6) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H104 1.0000 . ?
C104 C105 1.516(7) . ?
C104 C106 1.533(6) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 C108 1.420(5) . ?
C107 C112 1.397(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.387(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.405(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.405(5) . ?
C113 C118 1.399(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.371(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.373(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.387(6) . ?
C118 H118 0.9500 . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C123 C124 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C124 1.3900 . ?
C124 H124 0.9500 . ?
C129 H129 0.9500 . ?
C129 C128 1.3900 . ?
C129 C130 1.3900 . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C130 1.3900 . ?
C130 H130 0.9500 . ?
C136 H136 0.9500 . ?
C136 C135 1.3900 . ?
C136 C131 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C131 1.3900 . ?
C131 H131 0.9500 . ?
C141 H141 0.9500 . ?
C141 C140 1.3900 . ?
C141 C142 1.3900 . ?
C140 H140 0.9500 . ?
C140 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C142 1.3900 . ?
C142 H142 0.9500 . ?
C148 H148 0.9500 . ?
C148 C147 1.3900 . ?
C148 C143 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 H146 0.9500 . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.3900 . ?
C149 C154 1.3900 . ?
C150 H150 0.9500 . ?
C150 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 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
K1 C36 C37 C38 -66.1(3) . . . . ?
K1 C36 C37 C45 115.5(3) . . . . ?
K1 C36 C41 C40 64.8(3) . . . . ?
K1 C36 C41 C42 -116.5(4) . . . . ?
K1 C37 C38 C39 -71.0(4) . . . . ?
K1 C37 C45 C46 -44.4(4) . . . . ?
K1 C37 C45 C47 -167.2(3) . . . . ?
K1 C38 C39 C40 -70.4(4) . . . . ?
K1 C39 C40 C41 -68.7(4) . . . . ?
K1 C40 C41 C36 -66.8(3) . . . . ?
K1 C40 C41 C42 114.5(3) . . . . ?
K1 C41 C42 C43 151.9(3) . . . . ?
K1 C41 C42 C44 28.1(4) . . . . ?
K1 C48 C49 C50 67.9(3) . . . . ?
K1 C48 C53 C52 -67.5(3) . . . . ?
K1 C49 C50 C51 67.4(3) . . . . ?
K1 C50 C51 C52 66.1(3) . . . . ?
K1 C51 C52 C53 66.1(3) . . . . ?
K1 C52 C53 C48 67.1(3) . . . . ?
K1 C113 C114 C115 71.2(3) 2 . . . ?
K1 C113 C118 C117 -71.7(4) 2 . . . ?
K1 C114 C115 C116 67.0(4) 2 . . . ?
K1 C115 C116 C117 64.3(4) 2 . . . ?
K1 C116 C117 C118 64.9(4) 2 . . . ?
K1 C117 C118 C113 69.9(3) 2 . . . ?
K2 C54 C55 C56 -66.5(4) . . . . ?
K2 C54 C59 C58 67.9(3) . . . . ?
K2 C55 C56 C57 -66.0(4) . . . . ?
K2 C56 C57 C58 -66.4(3) . . . . ?
K2 C57 C58 C59 -69.2(4) . . . . ?
K2 C58 C59 C54 -70.5(3) . . . . ?
K2 C83 C84 C85 -67.7(3) . . . . ?
K2 C83 C84 C92 114.7(3) . . . . ?
K2 C83 C88 C87 68.7(3) . . . . ?
K2 C83 C88 C89 -112.2(3) . . . . ?
K2 C84 C85 C86 -68.7(4) . . . . ?
K2 C84 C92 C93 -32.6(4) . . . . ?
K2 C84 C92 C94 -156.5(3) . . . . ?
K2 C85 C86 C87 -66.7(4) . . . . ?
K2 C86 C87 C88 -67.0(3) . . . . ?
K2 C87 C88 C83 -69.2(3) . . . . ?
K2 C87 C88 C89 111.7(3) . . . . ?
K2 C88 C89 C90 44.3(4) . . . . ?
K2 C88 C89 C91 167.8(3) . . . . ?
K2 C107 C108 C109 -68.3(3) . . . . ?
K2 C107 C112 C111 67.6(3) . . . . ?
K2 C108 C109 C110 -68.2(3) . . . . ?
K2 C109 C110 C111 -65.9(3) . . . . ?
K2 C110 C111 C112 -65.6(3) . . . . ?
K2 C111 C112 C107 -66.8(3) . . . . ?
Al1 O1 C1 C2 0.8(3) . . . . ?
Al1 O1 C1 C6 -174.8(2) . . . . ?
Al1 O1 C13 C8 173.1(2) . . . . ?
Al1 O1 C13 C12 -2.7(3) . . . . ?
Al1 O2 C54 K2 137.9(2) . . . . ?
Al1 O2 C54 C55 -132.6(3) . . . . ?
Al1 O2 C54 C59 50.5(5) . . . . ?
Al1 N1 C2 C1 5.1(4) . . . . ?
Al1 N1 C2 C3 -176.4(3) . . . . ?
Al1 N1 C24 C25 72.1(4) . . . . ?
Al1 N1 C24 C29 -105.1(3) . . . . ?
Al1 N2 C12 C11 -179.0(3) . . . . ?
Al1 N2 C12 C13 -2.3(4) . . . . ?
Al1 N2 C36 K1 7.7(4) . . . . ?
Al1 N2 C36 C37 96.9(4) . . . . ?
Al1 N2 C36 C41 -86.3(4) . . . . ?
Al1 C48 C49 K1 120.6(2) . . . . ?
Al1 C48 C49 C50 -171.5(3) . . . . ?
Al1 C48 C53 K1 -120.5(2) . . . . ?
Al1 C48 C53 C52 172.0(3) . . . . ?
Al2 O3 C60 C61 3.0(3) . . . . ?
Al2 O3 C60 C65 -172.7(3) . . . . ?
Al2 O3 C72 C67 173.7(3) . . . . ?
Al2 O3 C72 C71 -1.4(3) . . . . ?
Al2 O4 C113 K1 -140.8(2) . . . 2 ?
Al2 O4 C113 C114 130.1(3) . . . . ?
Al2 O4 C113 C118 -51.7(5) . . . . ?
Al2 N3 C61 C60 1.9(4) . . . . ?
Al2 N3 C61 C62 178.4(3) . . . . ?
Al2 N3 C83 K2 -5.9(4) . . . . ?
Al2 N3 C83 C84 86.6(4) . . . . ?
Al2 N3 C83 C88 -99.1(3) . . . . ?
Al2 N4 C71 C70 176.7(3) . . . . ?
Al2 N4 C71 C72 -4.9(4) . . . . ?
Al2 N4 C95 C96 104.1(3) . . . . ?
Al2 N4 C95 C100 -73.3(4) . . . . ?
Al2 C107 C108 K2 -118.4(2) . . . . ?
Al2 C107 C108 C109 173.3(3) . . . . ?
Al2 C107 C112 K2 119.1(2) . . . . ?
Al2 C107 C112 C111 -173.3(3) . . . . ?
O1 Al1 O2 C54 9.0(3) . . . . ?
O1 C1 C2 N1 -3.5(4) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
O1 C1 C6 C5 -179.8(3) . . . . ?
O1 C1 C6 C7 0.7(5) . . . . ?
O2 C54 C55 K2 -113.8(3) . . . . ?
O2 C54 C55 C56 179.7(3) . . . . ?
O2 C54 C59 K2 112.1(3) . . . . ?
O2 C54 C59 C58 -179.9(3) . . . . ?
O3 Al2 O4 C113 -3.0(3) . . . . ?
O3 C60 C61 N3 -3.1(4) . . . . ?
O3 C60 C61 C62 179.9(3) . . . . ?
O3 C60 C65 C64 179.2(3) . . . . ?
O3 C60 C65 C66 -1.4(5) . . . . ?
O4 C113 C114 K1 110.1(3) . . . 2 ?
O4 C113 C114 C115 -178.7(3) . . . . ?
O4 C113 C118 K1 -109.6(3) . . . 2 ?
O4 C113 C118 C117 178.7(3) . . . . ?
N1 Al1 O2 C54 -66.1(3) . . . . ?
N1 C2 C3 C4 -174.7(3) . . . . ?
N1 C24 C25 C26 -171.9(3) . . . . ?
N1 C24 C25 C33 9.7(5) . . . . ?
N1 C24 C29 C28 172.1(3) . . . . ?
N1 C24 C29 C30 -7.2(5) . . . . ?
N2 Al1 O2 C54 85.5(3) . . . . ?
N2 C12 C13 O1 3.1(4) . . . . ?
N2 C12 C13 C8 -172.2(3) . . . . ?
N2 C36 C37 K1 -118.8(3) . . . . ?
N2 C36 C37 C38 175.0(3) . . . . ?
N2 C36 C37 C45 -3.3(5) . . . . ?
N2 C36 C41 K1 120.8(3) . . . . ?
N2 C36 C41 C40 -174.3(3) . . . . ?
N2 C36 C41 C42 4.3(5) . . . . ?
N3 Al2 O4 C113 -79.2(3) . . . . ?
N3 C61 C62 C63 -172.3(3) . . . . ?
N3 C83 C84 K2 -120.1(3) . . . . ?
N3 C83 C84 C85 172.2(3) . . . . ?
N3 C83 C84 C92 -5.3(5) . . . . ?
N3 C83 C88 K2 120.1(3) . . . . ?
N3 C83 C88 C87 -171.2(3) . . . . ?
N3 C83 C88 C89 7.9(5) . . . . ?
N4 Al2 O4 C113 72.5(3) . . . . ?
N4 C71 C72 O3 3.8(4) . . . . ?
N4 C71 C72 C67 -170.9(3) . . . . ?
N4 C95 C96 C97 -172.4(3) . . . . ?
N4 C95 C96 C104 6.0(5) . . . . ?
N4 C95 C100 C99 172.1(3) . . . . ?
N4 C95 C100 C101 -8.5(5) . . . . ?
C1 O1 C13 C8 35.5(4) . . . . ?
C1 O1 C13 C12 -140.2(3) . . . . ?
C1 C2 C3 C4 3.9(5) . . . . ?
C1 C6 C7 C8 34.3(4) . . . . ?
C1 C6 C7 C18 157.3(3) . . . . ?
C1 C6 C7 C19 -83.2(4) . . . . ?
C2 N1 C24 C25 -109.5(4) . . . . ?
C2 N1 C24 C29 73.3(4) . . . . ?
C2 C1 C6 C5 5.3(5) . . . . ?
C2 C1 C6 C7 -174.2(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C14 177.5(3) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C3 C4 C14 C15 124.6(4) . . . . ?
C3 C4 C14 C16 4.1(5) . . . . ?
C3 C4 C14 C17 -116.3(4) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C4 C14 C15 -58.2(5) . . . . ?
C5 C4 C14 C16 -178.7(4) . . . . ?
C5 C4 C14 C17 60.9(5) . . . . ?
C5 C6 C7 C8 -145.2(3) . . . . ?
C5 C6 C7 C18 -22.2(5) . . . . ?
C5 C6 C7 C19 97.3(4) . . . . ?
C6 C1 C2 N1 171.8(3) . . . . ?
C6 C1 C2 C3 -7.0(5) . . . . ?
C6 C7 C8 C9 144.3(3) . . . . ?
C6 C7 C8 C13 -36.3(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C13 O1 2.8(5) . . . . ?
C7 C8 C13 C12 177.9(3) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C10 C20 -179.2(4) . . . . ?
C9 C8 C13 O1 -177.8(3) . . . . ?
C9 C8 C13 C12 -2.7(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C20 C21 -124.9(5) . . . . ?
C9 C10 C20 C22 -5.1(6) . . . . ?
C9 C10 C20 C23 114.6(5) . . . . ?
C10 C11 C12 N2 172.3(3) . . . . ?
C10 C11 C12 C13 -4.4(5) . . . . ?
C11 C10 C20 C21 55.5(6) . . . . ?
C11 C10 C20 C22 175.4(4) . . . . ?
C11 C10 C20 C23 -64.9(5) . . . . ?
C11 C12 C13 O1 -179.7(3) . . . . ?
C11 C12 C13 C8 5.0(5) . . . . ?
C12 N2 C36 K1 178.6(2) . . . . ?
C12 N2 C36 C37 -92.1(4) . . . . ?
C12 N2 C36 C41 84.7(4) . . . . ?
C13 O1 C1 C2 138.1(3) . . . . ?
C13 O1 C1 C6 -37.5(4) . . . . ?
C13 C8 C9 C10 -0.1(5) . . . . ?
C14 C4 C5 C6 -179.4(3) . . . . ?
C18 C7 C8 C9 22.1(5) . . . . ?
C18 C7 C8 C13 -158.6(3) . . . . ?
C19 C7 C8 C9 -98.1(4) . . . . ?
C19 C7 C8 C13 81.3(4) . . . . ?
C20 C10 C11 C12 -178.3(3) . . . . ?
C24 N1 C2 C1 -173.4(3) . . . . ?
C24 N1 C2 C3 5.1(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C33 C34 74.5(4) . . . . ?
C24 C25 C33 C35 -161.8(3) . . . . ?
C24 C29 C30 C31 121.9(4) . . . . ?
C24 C29 C30 C32 -115.3(4) . . . . ?
C25 C24 C29 C28 -5.1(5) . . . . ?
C25 C24 C29 C30 175.6(3) . . . . ?
C25 C26 C27 C28 -2.9(6) . . . . ?
C26 C25 C33 C34 -103.9(4) . . . . ?
C26 C25 C33 C35 19.9(5) . . . . ?
C26 C27 C28 C29 3.1(6) . . . . ?
C27 C28 C29 C24 0.9(6) . . . . ?
C27 C28 C29 C30 -179.8(4) . . . . ?
C28 C29 C30 C31 -57.4(5) . . . . ?
C28 C29 C30 C32 65.4(5) . . . . ?
C29 C24 C25 C26 5.3(5) . . . . ?
C29 C24 C25 C33 -173.1(3) . . . . ?
C33 C25 C26 C27 177.1(4) . . . . ?
C36 N2 C12 C11 9.2(5) . . . . ?
C36 N2 C12 C13 -174.0(3) . . . . ?
C36 C37 C38 K1 70.6(3) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C36 C37 C45 C46 -141.0(3) . . . . ?
C36 C37 C45 C47 96.1(4) . . . . ?
C36 C41 C42 C43 -113.9(4) . . . . ?
C36 C41 C42 C44 122.3(4) . . . . ?
C37 C36 C41 K1 -62.4(3) . . . . ?
C37 C36 C41 C40 2.5(5) . . . . ?
C37 C36 C41 C42 -178.9(3) . . . . ?
C37 C38 C39 K1 72.1(3) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C38 C37 C45 C46 40.7(5) . . . . ?
C38 C37 C45 C47 -82.2(4) . . . . ?
C38 C39 C40 K1 67.8(3) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 K1 65.6(4) . . . . ?
C39 C40 C41 C36 -1.2(6) . . . . ?
C39 C40 C41 C42 -179.9(4) . . . . ?
C40 C41 C42 C43 64.8(5) . . . . ?
C40 C41 C42 C44 -59.1(5) . . . . ?
C41 C36 C37 K1 64.4(3) . . . . ?
C41 C36 C37 C38 -1.7(5) . . . . ?
C41 C36 C37 C45 180.0(3) . . . . ?
C45 C37 C38 K1 -111.0(3) . . . . ?
C45 C37 C38 C39 178.0(4) . . . . ?
C48 Al1 O2 C54 -169.0(3) . . . . ?
C48 C49 C50 K1 -67.5(3) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C49 C48 C53 K1 67.6(3) . . . . ?
C49 C48 C53 C52 0.1(5) . . . . ?
C49 C50 C51 K1 -66.0(3) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C51 C52 K1 -66.0(3) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C52 C53 K1 -67.2(3) . . . . ?
C51 C52 C53 C48 -0.1(6) . . . . ?
C53 C48 C49 K1 -67.8(3) . . . . ?
C53 C48 C49 C50 0.1(5) . . . . ?
C54 C55 C56 K2 67.3(3) . . . . ?
C54 C55 C56 C57 1.3(6) . . . . ?
C55 C54 C59 K2 -64.9(3) . . . . ?
C55 C54 C59 C58 3.0(5) . . . . ?
C55 C56 C57 K2 67.2(4) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 K2 68.2(4) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
C57 C58 C59 K2 69.5(4) . . . . ?
C57 C58 C59 C54 -1.0(6) . . . . ?
C59 C54 C55 K2 63.3(3) . . . . ?
C59 C54 C55 C56 -3.2(5) . . . . ?
C60 O3 C72 C67 36.2(4) . . . . ?
C60 O3 C72 C71 -138.9(3) . . . . ?
C60 C61 C62 C63 4.1(5) . . . . ?
C60 C65 C66 C67 33.7(4) . . . . ?
C60 C65 C66 C77 156.3(3) . . . . ?
C60 C65 C66 C78 -83.4(4) . . . . ?
C61 N3 C83 K2 -179.4(2) . . . . ?
C61 N3 C83 C84 -86.9(4) . . . . ?
C61 N3 C83 C88 87.5(4) . . . . ?
C61 C60 C65 C64 4.2(5) . . . . ?
C61 C60 C65 C66 -176.4(3) . . . . ?
C61 C62 C63 C64 -3.5(5) . . . . ?
C61 C62 C63 C73 176.6(3) . . . . ?
C62 C63 C64 C65 2.8(5) . . . . ?
C62 C63 C73 C74 -7.4(5) . . . . ?
C62 C63 C73 C75 -126.3(4) . . . . ?
C62 C63 C73 C76 114.9(4) . . . . ?
C63 C64 C65 C60 -3.0(5) . . . . ?
C63 C64 C65 C66 177.6(3) . . . . ?
C64 C63 C73 C74 172.6(4) . . . . ?
C64 C63 C73 C75 53.7(5) . . . . ?
C64 C63 C73 C76 -65.0(5) . . . . ?
C64 C65 C66 C67 -147.0(3) . . . . ?
C64 C65 C66 C77 -24.4(5) . . . . ?
C64 C65 C66 C78 95.9(4) . . . . ?
C65 C60 C61 N3 172.3(3) . . . . ?
C65 C60 C61 C62 -4.7(5) . . . . ?
C65 C66 C67 C68 146.6(3) . . . . ?
C65 C66 C67 C72 -32.7(4) . . . . ?
C66 C67 C68 C69 -179.1(3) . . . . ?
C66 C67 C72 O3 -0.6(5) . . . . ?
C66 C67 C72 C71 173.6(3) . . . . ?
C67 C68 C69 C70 2.7(6) . . . . ?
C67 C68 C69 C79 -179.6(3) . . . . ?
C68 C67 C72 O3 180.0(3) . . . . ?
C68 C67 C72 C71 -5.8(5) . . . . ?
C68 C69 C70 C71 -0.6(6) . . . . ?
C68 C69 C79 C80 -59.4(5) . . . . ?
C68 C69 C79 C81 -179.9(4) . . . . ?
C68 C69 C79 C82 60.6(5) . . . . ?
C69 C70 C71 N4 174.2(3) . . . . ?
C69 C70 C71 C72 -4.1(5) . . . . ?
C70 C69 C79 C80 118.3(4) . . . . ?
C70 C69 C79 C81 -2.2(6) . . . . ?
C70 C69 C79 C82 -121.7(4) . . . . ?
C70 C71 C72 O3 -177.6(3) . . . . ?
C70 C71 C72 C67 7.7(5) . . . . ?
C71 N4 C95 C96 -72.5(4) . . . . ?
C71 N4 C95 C100 110.1(3) . . . . ?
C72 O3 C60 C61 140.7(3) . . . . ?
C72 O3 C60 C65 -34.9(4) . . . . ?
C72 C67 C68 C69 0.2(5) . . . . ?
C73 C63 C64 C65 -177.2(3) . . . . ?
C77 C66 C67 C68 24.0(5) . . . . ?
C77 C66 C67 C72 -155.4(3) . . . . ?
C78 C66 C67 C68 -95.9(4) . . . . ?
C78 C66 C67 C72 84.7(4) . . . . ?
C79 C69 C70 C71 -178.3(3) . . . . ?
C83 N3 C61 C60 176.0(3) . . . . ?
C83 N3 C61 C62 -7.5(5) . . . . ?
C83 C84 C85 K2 68.5(3) . . . . ?
C83 C84 C85 C86 -0.3(6) . . . . ?
C83 C84 C92 C93 -125.7(4) . . . . ?
C83 C84 C92 C94 110.4(4) . . . . ?
C83 C88 C89 C90 136.1(4) . . . . ?
C83 C88 C89 C91 -100.4(4) . . . . ?
C84 C83 C88 K2 -65.5(3) . . . . ?
C84 C83 C88 C87 3.2(5) . . . . ?
C84 C83 C88 C89 -177.7(3) . . . . ?
C84 C85 C86 K2 68.4(3) . . . . ?
C84 C85 C86 C87 1.8(6) . . . . ?
C85 C84 C92 C93 56.8(5) . . . . ?
C85 C84 C92 C94 -67.1(5) . . . . ?
C85 C86 C87 K2 66.3(4) . . . . ?
C85 C86 C87 C88 -0.7(6) . . . . ?
C86 C87 C88 K2 67.4(4) . . . . ?
C86 C87 C88 C83 -1.8(6) . . . . ?
C86 C87 C88 C89 179.1(4) . . . . ?
C87 C88 C89 C90 -44.8(5) . . . . ?
C87 C88 C89 C91 78.7(4) . . . . ?
C88 C83 C84 K2 65.5(3) . . . . ?
C88 C83 C84 C85 -2.2(5) . . . . ?
C88 C83 C84 C92 -179.8(3) . . . . ?
C92 C84 C85 K2 -113.9(3) . . . . ?
C92 C84 C85 C86 177.4(4) . . . . ?
C95 N4 C71 C70 -6.6(5) . . . . ?
C95 N4 C71 C72 171.8(3) . . . . ?
C95 C96 C97 C98 -1.1(6) . . . . ?
C95 C96 C104 C105 -122.2(4) . . . . ?
C95 C96 C104 C106 116.1(4) . . . . ?
C95 C100 C101 C102 -74.5(4) . . . . ?
C95 C100 C101 C103 161.9(4) . . . . ?
C96 C95 C100 C99 -5.3(5) . . . . ?
C96 C95 C100 C101 174.1(3) . . . . ?
C96 C97 C98 C99 -2.5(7) . . . . ?
C97 C96 C104 C105 56.2(5) . . . . ?
C97 C96 C104 C106 -65.5(5) . . . . ?
C97 C98 C99 C100 2.1(7) . . . . ?
C98 C99 C100 C95 1.8(6) . . . . ?
C98 C99 C100 C101 -177.7(4) . . . . ?
C99 C100 C101 C102 105.0(4) . . . . ?
C99 C100 C101 C103 -18.7(5) . . . . ?
C100 C95 C96 C97 5.0(5) . . . . ?
C100 C95 C96 C104 -176.6(3) . . . . ?
C104 C96 C97 C98 -179.6(4) . . . . ?
C107 Al2 O4 C113 175.2(3) . . . . ?
C107 C108 C109 K2 67.9(3) . . . . ?
C107 C108 C109 C110 -0.3(6) . . . . ?
C108 C107 C112 K2 -67.6(3) . . . . ?
C108 C107 C112 C111 0.0(5) . . . . ?
C108 C109 C110 K2 66.3(3) . . . . ?
C108 C109 C110 C111 0.4(6) . . . . ?
C109 C110 C111 K2 65.3(3) . . . . ?
C109 C110 C111 C112 -0.3(6) . . . . ?
C110 C111 C112 K2 66.9(3) . . . . ?
C110 C111 C112 C107 0.2(6) . . . . ?
C112 C107 C108 K2 68.4(3) . . . . ?
C112 C107 C108 C109 0.1(5) . . . . ?
C113 C114 C115 K1 -68.7(3) . . . 2 ?
C113 C114 C115 C116 -1.7(6) . . . . ?
C114 C113 C118 K1 68.7(3) . . . 2 ?
C114 C113 C118 C117 -3.1(5) . . . . ?
C114 C115 C116 K1 -64.2(4) . . . 2 ?
C114 C115 C116 C117 0.2(7) . . . . ?
C115 C116 C117 K1 -65.1(4) . . . 2 ?
C115 C116 C117 C118 -0.2(7) . . . . ?
C116 C117 C118 K1 -68.2(4) . . . 2 ?
C116 C117 C118 C113 1.7(6) . . . . ?
C118 C113 C114 K1 -68.1(3) . . . 2 ?
C118 C113 C114 C115 3.1(5) . . . . ?
C123 C122 C121 C120 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C122 C121 C120 C119 0.0 . . . . ?
C121 C120 C119 C124 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C124 C123 C122 C121 0.0 . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C127 C126 C125 C130 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C130 C129 C128 C127 0.0 . . . . ?
C136 C135 C134 C133 0.0 . . . . ?
C135 C136 C131 C132 0.0 . . . . ?
C135 C134 C133 C132 0.0 . . . . ?
C134 C133 C132 C131 0.0 . . . . ?
C133 C132 C131 C136 0.0 . . . . ?
C131 C136 C135 C134 0.0 . . . . ?
C141 C140 C139 C138 0.0 . . . . ?
C140 C141 C142 C137 0.0 . . . . ?
C140 C139 C138 C137 0.0 . . . . ?
C139 C138 C137 C142 0.0 . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C142 C141 C140 C139 0.0 . . . . ?
C148 C147 C146 C145 0.0 . . . . ?
C147 C148 C143 C144 0.0 . . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C144 C143 C148 0.0 . . . . ?
C143 C148 C147 C146 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C149 C154 C153 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C149 0.0 . . . . ?
C154 C149 C150 C151 0.0 . . . . ?
