#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:18:44 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717868.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_7717868
loop_
_publ_author_name
'Ding, Yi'
'Ma, Yinghua'
'Tang, Yongheng'
'Fu, Yang'
'Wan, Jiayi'
'Xu, Zhiyuan'
'He, Yifei'
'Shi, Zhenhai'
'Nazish, Mohd'
'Wu, Peng'
'Roesky, Herbert W.'
_publ_section_title
;
 The divergent reactivity of β-diketiminato aluminium hydrides with
 organophosphoryl compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3827
_journal_page_last               3832
_journal_paper_doi               10.1039/d4dt03397c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C53 H62 Al N3 O2 P2'
_chemical_formula_sum            'C53 H62 Al N3 O2 P2'
_chemical_formula_weight         861.97
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2m2dsx
_audit_creation_date             2025-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.372(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6097(7)
_cell_length_b                   19.6492(10)
_cell_length_c                   21.1472(13)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.20
_cell_volume                     4810.1(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50439
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.759
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9277.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 5764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         18488
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0462
_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)+(0.0494P)²+0.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                14724
_reflns_number_total             18488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03397c2.cif
_cod_data_source_block           mo_myh21_3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7717864--7717868.cif.'
_cod_database_code               7717868
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C38(H38), C47(H47), C50(H50), C60(H60), C69(H69), C76(H76),
 C103(H103)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C106(H106), N5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C26(H26), C34(H34), C35(H35), C36(H36),
 C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C65(H65), C72(H72), C73(H73), C74(H74), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
  C91(H91), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C100(H100),
 C101(H101), C102(H102), N3(H3)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C98(H98A,H98B,H98C),
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
P1 P 0.73683(10) 0.56276(6) 0.01373(6) 0.0315(3) Uani 1 1 d . . . . .
P2 P 1.10756(9) 0.43700(6) -0.02105(5) 0.0240(2) Uani 1 1 d . . . . .
P3 P 0.58623(9) 0.57093(6) 0.47093(5) 0.0226(2) Uani 1 1 d . . . . .
Al4 Al 0.32474(10) 0.57307(6) 0.50691(5) 0.0186(3) Uani 1 1 d . . . . .
P5 P 0.21263(10) 0.45748(6) 0.50008(6) 0.0269(3) Uani 1 1 d . . . . .
Al1 Al 0.84554(10) 0.42140(6) 0.01515(6) 0.0195(3) Uani 1 1 d . . . . .
O1 O 0.9698(2) 0.43889(15) -0.02091(13) 0.0252(7) Uani 1 1 d . . . . .
O2 O 0.8442(3) 0.58502(18) 0.04547(17) 0.0500(9) Uani 1 1 d . . . . .
N4 N 0.7862(3) 0.33838(17) -0.01781(15) 0.0193(7) Uani 1 1 d . . . . .
O4 O 0.4489(2) 0.56857(15) 0.46527(13) 0.0240(6) Uani 1 1 d . . . . .
N8 N 0.2732(3) 0.66328(16) 0.47751(15) 0.0184(7) Uani 1 1 d . . . . .
N6 N 0.3636(3) 0.60233(17) 0.59195(16) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.8800(3) 0.39403(17) 0.09979(16) 0.0216(8) Uani 1 1 d . . . . .
C5 C 0.0679(3) 0.6819(2) 0.4427(2) 0.0225(9) Uani 1 1 d . . . . .
C3 C 0.1105(3) 0.4273(2) 0.5536(2) 0.0234(9) Uani 1 1 d . . . . .
C1 C 0.6613(5) 0.6794(4) -0.1728(3) 0.0588(16) Uani 1 1 d . . . . .
H1 H 0.645414 0.704409 -0.210975 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7317(5) 0.7071(3) -0.1245(3) 0.0542(15) Uani 1 1 d . . . . .
H2 H 0.764064 0.751037 -0.129350 0.065 Uiso 1 1 calc R U . . .
C106 C 0.7562(4) 0.6709(3) -0.0678(2) 0.0407(12) Uani 1 1 d . . . . .
H106 H 0.804693 0.690201 -0.034273 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7086(4) 0.6064(2) -0.0612(2) 0.0291(10) Uani 1 1 d . . . . .
N5 N 0.7319(3) 0.48166(17) 0.00059(18) 0.0300(9) Uani 1 1 d . . . . .
H5 H 0.665484 0.465432 -0.015627 0.036 Uiso 1 1 calc R U . . .
C6 C 1.1343(4) 0.3713(2) -0.0804(2) 0.0243(10) Uani 1 1 d . . . . .
C7 C 1.1242(4) 0.3043(2) -0.0619(2) 0.0322(11) Uani 1 1 d . . . . .
H7 H 1.101134 0.294548 -0.020664 0.039 Uiso 1 1 calc R U . . .
C8 C 1.1470(5) 0.2506(3) -0.1024(3) 0.0394(12) Uani 1 1 d . . . . .
H8 H 1.137796 0.204798 -0.089132 0.047 Uiso 1 1 calc R U . . .
C9 C 1.1830(4) 0.2645(3) -0.1618(2) 0.0361(12) Uani 1 1 d . . . . .
H9 H 1.199142 0.228244 -0.189561 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4268(5) 0.6144(3) 0.1261(2) 0.0421(13) Uani 1 1 d . . . . .
H10 H 0.362731 0.625510 0.149488 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4096(4) 0.5788(3) 0.0708(2) 0.0501(15) Uani 1 1 d . . . . .
H11 H 0.334165 0.564391 0.056112 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5024(4) 0.5638(3) 0.0366(2) 0.0396(12) Uani 1 1 d . . . . .
H12 H 0.489967 0.539974 -0.002354 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6132(4) 0.5827(2) 0.0577(2) 0.0252(10) Uani 1 1 d . . . . .
C14 C 0.6135(6) 0.6162(3) -0.1669(3) 0.0607(17) Uani 1 1 d . . . . .
H14 H 0.563560 0.597782 -0.200246 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6387(5) 0.5796(3) -0.1120(2) 0.0465(13) Uani 1 1 d . . . . .
H15 H 0.607765 0.535132 -0.108610 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1953(4) 0.3311(3) -0.1809(2) 0.0323(11) Uani 1 1 d . . . . .
H16 H 1.221369 0.340545 -0.221487 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1701(4) 0.3843(2) -0.1412(2) 0.0253(10) Uani 1 1 d . . . . .
H17 H 1.176953 0.429977 -0.155285 0.030 Uiso 1 1 calc R U . . .
C18 C 1.1357(4) 0.5136(2) -0.0664(2) 0.0257(10) Uani 1 1 d . . . . .
C19 C 1.0477(4) 0.5552(2) -0.0928(2) 0.0336(11) Uani 1 1 d . . . . .
H19 H 0.969349 0.543843 -0.087725 0.040 Uiso 1 1 calc R U . . .
C20 C 1.0735(5) 0.6126(3) -0.1263(2) 0.0433(13) Uani 1 1 d . . . . .
H20 H 1.012813 0.640269 -0.144908 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1873(6) 0.6303(3) -0.1331(2) 0.0509(16) Uani 1 1 d . . . . .
H21 H 1.204414 0.670124 -0.156100 0.061 Uiso 1 1 calc R U . . .
C22 C 1.2763(5) 0.5902(3) -0.1064(3) 0.0484(15) Uani 1 1 d . . . . .
H22 H 1.354388 0.602539 -0.110735 0.058 Uiso 1 1 calc R U . . .
C23 C 1.2506(4) 0.5322(3) -0.0736(2) 0.0350(11) Uani 1 1 d . . . . .
H23 H 1.311597 0.504403 -0.055581 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8420(3) 0.2819(2) 0.00290(19) 0.0204(9) Uani 1 1 d . . . . .
C25 C 0.8281(4) 0.2160(2) -0.0329(2) 0.0279(10) Uani 1 1 d . . . . .
H25A H 0.886693 0.213059 -0.063844 0.042 Uiso 1 1 calc R U . . .
H25B H 0.750968 0.214119 -0.055171 0.042 Uiso 1 1 calc R U . . .
H25C H 0.837621 0.177796 -0.003193 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9143(4) 0.2815(2) 0.0593(2) 0.0242(10) Uani 1 1 d . . . . .
H26 H 0.963920 0.243189 0.065480 0.029 Uiso 1 1 calc R U . . .
C27 C 0.9224(3) 0.3302(2) 0.1072(2) 0.0216(9) Uani 1 1 d . . . . .
C28 C 0.9816(4) 0.3092(2) 0.1704(2) 0.0320(11) Uani 1 1 d . . . . .
H28A H 1.006114 0.261640 0.168250 0.048 Uiso 1 1 calc R U . . .
H28B H 0.927686 0.314284 0.203583 0.048 Uiso 1 1 calc R U . . .
H28C H 1.049222 0.338237 0.180289 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8791(4) 0.4369(2) 0.15637(19) 0.0234(9) Uani 1 1 d . . . . .
C30 C 0.9773(4) 0.4741(2) 0.1774(2) 0.0290(10) Uani 1 1 d . . . . .
C31 C 1.0834(4) 0.4790(3) 0.1398(2) 0.0368(12) Uani 1 1 d . . . . .
H31 H 1.070660 0.448807 0.101836 0.044 Uiso 1 1 calc R U . . .
C32 C 1.1950(4) 0.4558(3) 0.1772(3) 0.0486(14) Uani 1 1 d . . . . .
H32A H 1.211832 0.486174 0.213517 0.073 Uiso 1 1 calc R U . . .
H32B H 1.259076 0.457323 0.149620 0.073 Uiso 1 1 calc R U . . .
H32C H 1.185430 0.409190 0.192380 0.073 Uiso 1 1 calc R U . . .
C33 C 1.0973(5) 0.5517(3) 0.1163(3) 0.0504(15) Uani 1 1 d . . . . .
H33A H 1.023739 0.567524 0.095598 0.076 Uiso 1 1 calc R U . . .
H33B H 1.156811 0.552851 0.085844 0.076 Uiso 1 1 calc R U . . .
H33C H 1.120190 0.581377 0.152300 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9757(4) 0.5105(3) 0.2342(2) 0.0376(12) Uani 1 1 d . . . . .
H34 H 1.042449 0.535046 0.249645 0.045 Uiso 1 1 calc R U . . .
C35 C 0.8792(4) 0.5112(3) 0.2679(2) 0.0388(12) Uani 1 1 d . . . . .
H35 H 0.879998 0.535267 0.306920 0.047 Uiso 1 1 calc R U . . .
C36 C 0.7807(4) 0.4767(2) 0.2449(2) 0.0348(11) Uani 1 1 d . . . . .
H36 H 0.713753 0.478490 0.267958 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7774(4) 0.4394(2) 0.1887(2) 0.0272(10) Uani 1 1 d . . . . .
C38 C 0.6682(4) 0.4022(2) 0.1652(2) 0.0298(10) Uani 1 1 d . . . . .
H38 H 0.664383 0.402683 0.117752 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6686(5) 0.3279(3) 0.1860(3) 0.0434(13) Uani 1 1 d . . . . .
H39A H 0.730398 0.303495 0.166539 0.065 Uiso 1 1 calc R U . . .
H39B H 0.593976 0.307112 0.172616 0.065 Uiso 1 1 calc R U . . .
H39C H 0.681574 0.325453 0.232292 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5585(4) 0.4369(3) 0.1851(3) 0.0416(13) Uani 1 1 d . . . . .
H40A H 0.556011 0.433603 0.231211 0.062 Uiso 1 1 calc R U . . .
H40B H 0.490540 0.414264 0.164288 0.062 Uiso 1 1 calc R U . . .
H40C H 0.558755 0.484865 0.172539 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6951(3) 0.3342(2) -0.06856(19) 0.0208(9) Uani 1 1 d . . . . .
C42 C 0.5812(4) 0.3228(2) -0.0524(2) 0.0252(10) Uani 1 1 d . . . . .
C43 C 0.4932(4) 0.3204(2) -0.1014(2) 0.0333(11) Uani 1 1 d . . . . .
H43 H 0.415922 0.312328 -0.091586 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5172(4) 0.3298(2) -0.1637(2) 0.0335(11) Uani 1 1 d . . . . .
H44 H 0.456679 0.327459 -0.196483 0.040 Uiso 1 1 calc R U . . .
C45 C 0.6288(4) 0.3425(2) -0.1786(2) 0.0298(10) Uani 1 1 d . . . . .
H45 H 0.643846 0.350003 -0.221570 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7201(4) 0.3445(2) -0.1318(2) 0.0240(9) Uani 1 1 d . . . . .
C47 C 0.8404(4) 0.3585(2) -0.1510(2) 0.0271(10) Uani 1 1 d . . . . .
H47 H 0.894886 0.355799 -0.112114 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8773(4) 0.3050(3) -0.1981(2) 0.0384(12) Uani 1 1 d . . . . .
H48A H 0.873716 0.259662 -0.179013 0.058 Uiso 1 1 calc R U . . .
H48B H 0.956579 0.314303 -0.208587 0.058 Uiso 1 1 calc R U . . .
H48C H 0.825324 0.306782 -0.236790 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8497(5) 0.4305(3) -0.1793(2) 0.0424(13) Uani 1 1 d . . . . .
H49A H 0.801956 0.433184 -0.219519 0.064 Uiso 1 1 calc R U . . .
H49B H 0.930425 0.439992 -0.186913 0.064 Uiso 1 1 calc R U . . .
H49C H 0.822760 0.464127 -0.149580 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5510(4) 0.3105(2) 0.0154(2) 0.0308(11) Uani 1 1 d . . . . .
H50 H 0.618421 0.325189 0.044442 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5308(5) 0.2343(3) 0.0268(3) 0.0498(14) Uani 1 1 d . . . . .
H51A H 0.469990 0.217523 -0.003941 0.075 Uiso 1 1 calc R U . . .
H51B H 0.507081 0.227607 0.069908 0.075 Uiso 1 1 calc R U . . .
H51C H 0.602423 0.209112 0.021863 0.075 Uiso 1 1 calc R U . . .
C52 C 0.4458(4) 0.3511(3) 0.0325(3) 0.0456(13) Uani 1 1 d . . . . .
H52A H 0.455963 0.398995 0.021377 0.068 Uiso 1 1 calc R U . . .
H52B H 0.437423 0.347149 0.078074 0.068 Uiso 1 1 calc R U . . .
H52C H 0.376454 0.333104 0.008869 0.068 Uiso 1 1 calc R U . . .
C53 C 0.6283(4) 0.6182(3) 0.1138(2) 0.0379(12) Uani 1 1 d . . . . .
H53 H 0.703822 0.631825 0.129189 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5353(5) 0.6344(3) 0.1480(3) 0.0467(14) Uani 1 1 d . . . . .
H54 H 0.546790 0.659181 0.186546 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6862(5) 0.3705(3) 0.3748(3) 0.0414(13) Uani 1 1 d . . . . .
H55 H 0.707231 0.328786 0.356135 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5717(5) 0.3884(2) 0.3752(2) 0.0378(12) Uani 1 1 d . . . . .
H56 H 0.514074 0.359102 0.355995 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5393(4) 0.4484(2) 0.4032(2) 0.0296(10) Uani 1 1 d . . . . .
H57 H 0.459761 0.459658 0.403944 0.035 Uiso 1 1 calc R U . . .
C58 C 0.6233(4) 0.4924(2) 0.4304(2) 0.0263(10) Uani 1 1 d . . . . .
C59 C 0.1822(3) 0.6711(2) 0.42644(19) 0.0206(9) Uani 1 1 d . . . . .
C60 C 0.0390(4) 0.6903(2) 0.5108(2) 0.0268(10) Uani 1 1 d . . . . .
H60 H 0.106389 0.673348 0.538736 0.032 Uiso 1 1 calc R U . . .
C61 C 0.0216(5) 0.7649(3) 0.5263(3) 0.0428(13) Uani 1 1 d . . . . .
H61A H -0.045523 0.782490 0.500451 0.064 Uiso 1 1 calc R U . . .
H61B H 0.090576 0.790755 0.516991 0.064 Uiso 1 1 calc R U . . .
H61C H 0.008693 0.769683 0.571309 0.064 Uiso 1 1 calc R U . . .
C62 C -0.0671(4) 0.6485(3) 0.5258(2) 0.0397(12) Uani 1 1 d . . . . .
H62A H -0.084878 0.657211 0.569677 0.060 Uiso 1 1 calc R U . . .
H62B H -0.050938 0.600001 0.520541 0.060 Uiso 1 1 calc R U . . .
H62C H -0.133244 0.661717 0.496883 0.060 Uiso 1 1 calc R U . . .
C63 C 0.3311(3) 0.7173(2) 0.49894(19) 0.0202(9) Uani 1 1 d . . . . .
C64 C 0.3218(4) 0.7845(2) 0.4641(2) 0.0270(10) Uani 1 1 d . . . . .
H64A H 0.357605 0.820417 0.491134 0.041 Uiso 1 1 calc R U . . .
H64B H 0.240201 0.795461 0.453680 0.041 Uiso 1 1 calc R U . . .
H64C H 0.361538 0.781270 0.424973 0.041 Uiso 1 1 calc R U . . .
C65 C 0.4040(3) 0.7156(2) 0.55451(19) 0.0206(9) Uani 1 1 d . . . . .
H65 H 0.454428 0.753378 0.561797 0.025 Uiso 1 1 calc R U . . .
C66 C 0.4110(3) 0.6641(2) 0.60105(19) 0.0218(9) Uani 1 1 d . . . . .
C67 C 0.3625(4) 0.5585(2) 0.64811(19) 0.0214(9) Uani 1 1 d . . . . .
C68 C 0.4608(4) 0.5190(2) 0.6672(2) 0.0257(9) Uani 1 1 d . . . . .
C69 C 0.5653(4) 0.5140(3) 0.6295(2) 0.0321(11) Uani 1 1 d . . . . .
H69 H 0.552943 0.545035 0.592158 0.039 Uiso 1 1 calc R U . . .
C70 C 0.6780(4) 0.5353(3) 0.6669(3) 0.0455(13) Uani 1 1 d . . . . .
H70A H 0.671697 0.582606 0.680858 0.068 Uiso 1 1 calc R U . . .
H70B H 0.742330 0.531117 0.639732 0.068 Uiso 1 1 calc R U . . .
H70C H 0.691952 0.505703 0.704022 0.068 Uiso 1 1 calc R U . . .
C71 C 0.5785(4) 0.4420(3) 0.6047(3) 0.0455(13) Uani 1 1 d . . . . .
H71A H 0.597437 0.411074 0.640299 0.068 Uiso 1 1 calc R U . . .
H71B H 0.640598 0.440952 0.575789 0.068 Uiso 1 1 calc R U . . .
H71C H 0.505915 0.427584 0.581865 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4575(4) 0.4820(2) 0.7233(2) 0.0317(11) Uani 1 1 d . . . . .
H72 H 0.522916 0.455598 0.737568 0.038 Uiso 1 1 calc R U . . .
C73 C 0.3628(4) 0.4825(2) 0.7588(2) 0.0336(11) Uani 1 1 d . . . . .
H73 H 0.364236 0.457829 0.797464 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2660(4) 0.5189(2) 0.7378(2) 0.0322(11) Uani 1 1 d . . . . .
H74 H 0.199989 0.517858 0.761747 0.039 Uiso 1 1 calc R U . . .
C75 C 0.2626(4) 0.5574(2) 0.6817(2) 0.0250(9) Uani 1 1 d . . . . .
C76 C 0.1535(4) 0.5958(2) 0.6593(2) 0.0287(10) Uani 1 1 d . . . . .
H76 H 0.146147 0.593500 0.611944 0.034 Uiso 1 1 calc R U . . .
C77 C 0.1607(4) 0.6714(3) 0.6776(2) 0.0407(12) Uani 1 1 d . . . . .
H77A H 0.179802 0.675634 0.723347 0.061 Uiso 1 1 calc R U . . .
H77B H 0.086114 0.693351 0.666268 0.061 Uiso 1 1 calc R U . . .
H77C H 0.220758 0.693614 0.654740 0.061 Uiso 1 1 calc R U . . .
C78 C 0.0436(4) 0.5640(3) 0.6827(2) 0.0395(12) Uani 1 1 d . . . . .
H78A H 0.041951 0.515240 0.672997 0.059 Uiso 1 1 calc R U . . .
H78B H -0.024538 0.586028 0.661497 0.059 Uiso 1 1 calc R U . . .
H78C H 0.043232 0.570446 0.728684 0.059 Uiso 1 1 calc R U . . .
C79 C 0.6204(3) 0.6333(2) 0.4097(2) 0.0222(9) Uani 1 1 d . . . . .
C80 C 0.6088(4) 0.7020(2) 0.4255(2) 0.0312(11) Uani 1 1 d . . . . .
H80 H 0.582479 0.713750 0.465553 0.037 Uiso 1 1 calc R U . . .
C81 C 0.6350(4) 0.7531(3) 0.3840(3) 0.0412(13) Uani 1 1 d . . . . .
H81 H 0.623790 0.799411 0.394936 0.049 Uiso 1 1 calc R U . . .
C82 C 0.6774(4) 0.7370(3) 0.3268(3) 0.0394(12) Uani 1 1 d . . . . .
H82 H 0.697162 0.772051 0.298555 0.047 Uiso 1 1 calc R U . . .
C83 C 0.6911(4) 0.6688(3) 0.3106(2) 0.0345(11) Uani 1 1 d . . . . .
H83 H 0.721066 0.657210 0.271460 0.041 Uiso 1 1 calc R U . . .
C84 C 0.6612(4) 0.6186(2) 0.3513(2) 0.0271(10) Uani 1 1 d . . . . .
H84 H 0.668664 0.572398 0.339119 0.033 Uiso 1 1 calc R U . . .
C85 C 0.7703(4) 0.4135(3) 0.4017(2) 0.0396(12) Uani 1 1 d . . . . .
H85 H 0.849618 0.401914 0.400939 0.048 Uiso 1 1 calc R U . . .
C86 C 0.7383(4) 0.4738(2) 0.4299(2) 0.0327(11) Uani 1 1 d . . . . .
H86 H 0.796353 0.502729 0.449242 0.039 Uiso 1 1 calc R U . . .
C87 C -0.0054(4) 0.4377(2) 0.5374(2) 0.0312(11) Uani 1 1 d . . . . .
H87 H -0.028800 0.461669 0.499629 0.037 Uiso 1 1 calc R U . . .
C88 C -0.0882(4) 0.4136(3) 0.5756(3) 0.0386(12) Uani 1 1 d . . . . .
H88 H -0.167882 0.421248 0.564188 0.046 Uiso 1 1 calc R U . . .
C89 C -0.0542(5) 0.3782(3) 0.6306(3) 0.0427(13) Uani 1 1 d . . . . .
H89 H -0.110344 0.361022 0.656895 0.051 Uiso 1 1 calc R U . . .
C90 C 0.0601(5) 0.3683(3) 0.6465(3) 0.0472(14) Uani 1 1 d . . . . .
H90 H 0.083293 0.344003 0.684135 0.057 Uiso 1 1 calc R U . . .
C91 C 0.1445(4) 0.3931(3) 0.6086(2) 0.0374(12) Uani 1 1 d . . . . .
H91 H 0.224185 0.386477 0.620677 0.045 Uiso 1 1 calc R U . . .
C92 C 0.2154(4) 0.3934(2) 0.4396(2) 0.0266(10) Uani 1 1 d . . . . .
C93 C 0.2750(4) 0.3333(3) 0.4503(3) 0.0405(12) Uani 1 1 d . . . . .
H93 H 0.318298 0.326591 0.489782 0.049 Uiso 1 1 calc R U . . .
C94 C 0.2733(5) 0.2831(3) 0.4053(3) 0.0583(17) Uani 1 1 d . . . . .
H94 H 0.314109 0.241763 0.413829 0.070 Uiso 1 1 calc R U . . .
C95 C 0.2133(7) 0.2925(4) 0.3487(3) 0.074(2) Uani 1 1 d . . . . .
H95 H 0.213249 0.258055 0.317155 0.089 Uiso 1 1 calc R U . . .
C96 C 0.1519(8) 0.3521(4) 0.3364(3) 0.086(3) Uani 1 1 d . . . . .
H96 H 0.109358 0.358147 0.296616 0.103 Uiso 1 1 calc R U . . .
C97 C 0.1523(6) 0.4030(3) 0.3819(3) 0.0607(18) Uani 1 1 d . . . . .
H97 H 0.110043 0.443882 0.373626 0.073 Uiso 1 1 calc R U . . .
C98 C 0.4709(4) 0.6831(2) 0.6641(2) 0.0318(11) Uani 1 1 d . . . . .
H98A H 0.492940 0.731232 0.663628 0.048 Uiso 1 1 calc R U . . .
H98B H 0.540302 0.655048 0.672228 0.048 Uiso 1 1 calc R U . . .
H98C H 0.418621 0.675400 0.697674 0.048 Uiso 1 1 calc R U . . .
C99 C 0.2076(4) 0.6644(2) 0.3629(2) 0.0219(9) Uani 1 1 d . . . . .
C100 C 0.1165(4) 0.6691(2) 0.3162(2) 0.0282(10) Uani 1 1 d . . . . .
H100 H 0.132150 0.664905 0.272890 0.034 Uiso 1 1 calc R U . . .
C101 C 0.0051(4) 0.6795(2) 0.3310(2) 0.0321(11) Uani 1 1 d . . . . .
H101 H -0.055485 0.682210 0.298283 0.039 Uiso 1 1 calc R U . . .
C102 C -0.0188(4) 0.6860(2) 0.3937(2) 0.0305(11) Uani 1 1 d . . . . .
H102 H -0.096283 0.693498 0.403587 0.037 Uiso 1 1 calc R U . . .
C103 C 0.3288(4) 0.6520(2) 0.3430(2) 0.0255(10) Uani 1 1 d . . . . .
H103 H 0.383641 0.653722 0.381827 0.031 Uiso 1 1 calc R U . . .
C104 C 0.3650(4) 0.7065(3) 0.2970(2) 0.0346(11) Uani 1 1 d . . . . .
H10A H 0.314207 0.704378 0.257789 0.052 Uiso 1 1 calc R U . . .
H10B H 0.444996 0.698448 0.287156 0.052 Uiso 1 1 calc R U . . .
H10C H 0.358860 0.751475 0.316354 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3372(4) 0.5815(2) 0.3133(2) 0.0365(12) Uani 1 1 d . . . . .
H10D H 0.311606 0.547111 0.342748 0.055 Uiso 1 1 calc R U . . .
H10E H 0.417441 0.572474 0.304573 0.055 Uiso 1 1 calc R U . . .
H10F H 0.287868 0.579737 0.273645 0.055 Uiso 1 1 calc R U . . .
O6 O 0.3297(2) 0.47227(15) 0.53368(14) 0.0289(7) Uani 1 1 d . . . . .
N3 N 0.1850(3) 0.53125(19) 0.47236(18) 0.0333(9) Uani 1 1 d . . . . .
H3 H 0.125346 0.547485 0.448929 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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
O2 P1 C4 110.9(2) . . ?
O2 P1 N5 113.4(2) . . ?
O2 P1 C13 112.8(2) . . ?
C4 P1 C13 104.4(2) . . ?
N5 P1 C4 108.4(2) . . ?
N5 P1 C13 106.42(19) . . ?
O1 P2 C6 103.77(18) . . ?
O1 P2 C18 101.58(18) . . ?
C18 P2 C6 100.0(2) . . ?
O4 P3 C58 102.12(19) . . ?
O4 P3 C79 103.57(17) . . ?
C58 P3 C79 99.2(2) . . ?
O4 Al4 N8 97.44(15) . . ?
O4 Al4 N6 110.20(15) . . ?
O4 Al4 O6 94.76(14) . . ?
O4 Al4 N3 119.59(16) . . ?
N8 Al4 O6 163.72(14) . . ?
N6 Al4 N8 94.06(15) . . ?
N6 Al4 O6 91.78(13) . . ?
N6 Al4 N3 128.43(17) . . ?
N3 Al4 N8 92.18(15) . . ?
N3 Al4 O6 72.37(14) . . ?
C92 P5 C3 105.3(2) . . ?
O6 P5 C3 112.29(18) . . ?
O6 P5 C92 113.86(19) . . ?
O6 P5 N3 98.46(18) . . ?
N3 P5 C3 114.1(2) . . ?
N3 P5 C92 113.0(2) . . ?
O1 Al1 N4 107.75(15) . . ?
O1 Al1 N1 110.76(15) . . ?
O1 Al1 N5 115.23(16) . . ?
N1 Al1 N4 98.61(15) . . ?
N5 Al1 N4 105.46(16) . . ?
N5 Al1 N1 117.07(17) . . ?
P2 O1 Al1 150.5(2) . . ?
C24 N4 Al1 116.2(3) . . ?
C24 N4 C41 120.1(3) . . ?
C41 N4 Al1 123.3(3) . . ?
P3 O4 Al4 145.21(18) . . ?
C59 N8 Al4 121.1(3) . . ?
C63 N8 Al4 119.0(3) . . ?
C63 N8 C59 119.4(3) . . ?
C66 N6 Al4 118.2(3) . . ?
C66 N6 C67 116.3(3) . . ?
C67 N6 Al4 124.7(3) . . ?
C27 N1 Al1 115.1(3) . . ?
C27 N1 C29 117.7(3) . . ?
C29 N1 Al1 126.7(3) . . ?
C59 C5 C60 122.0(4) . . ?
C102 C5 C59 117.8(4) . . ?
C102 C5 C60 120.2(4) . . ?
C87 C3 P5 118.2(3) . . ?
C91 C3 P5 122.1(3) . . ?
C91 C3 C87 119.7(4) . . ?
C2 C1 H1 119.6 . . ?
C14 C1 H1 119.6 . . ?
C14 C1 C2 120.9(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C106 120.4(6) . . ?
C106 C2 H2 119.8 . . ?
C2 C106 H106 120.3 . . ?
C4 C106 C2 119.4(5) . . ?
C4 C106 H106 120.3 . . ?
C106 C4 P1 118.2(4) . . ?
C106 C4 C15 118.4(5) . . ?
C15 C4 P1 123.4(4) . . ?
P1 N5 Al1 127.5(2) . . ?
P1 N5 H5 116.2 . . ?
Al1 N5 H5 116.2 . . ?
C7 C6 P2 116.8(3) . . ?
C7 C6 C17 118.1(4) . . ?
C17 C6 P2 125.0(3) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.1 . . ?
C16 C9 C8 119.9(4) . . ?
C16 C9 H9 120.1 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C54 120.6(5) . . ?
C54 C10 H10 119.7 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 P1 122.2(4) . . ?
C53 C13 P1 119.9(3) . . ?
C53 C13 C12 117.9(4) . . ?
C1 C14 H14 120.3 . . ?
C1 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C4 C15 H15 119.2 . . ?
C14 C15 C4 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C9 C16 H16 119.7 . . ?
C9 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C6 C17 H17 119.7 . . ?
C16 C17 C6 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 P2 122.6(4) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 P2 118.7(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
N4 C24 C25 121.2(3) . . ?
N4 C24 C26 121.6(4) . . ?
C26 C24 C25 117.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 116.0 . . ?
C27 C26 C24 128.1(4) . . ?
C27 C26 H26 116.0 . . ?
N1 C27 C26 123.3(4) . . ?
N1 C27 C28 119.5(4) . . ?
C26 C27 C28 117.2(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 120.3(4) . . ?
C30 C29 C37 121.4(4) . . ?
C37 C29 N1 118.3(4) . . ?
C29 C30 C31 122.8(4) . . ?
C29 C30 C34 118.4(4) . . ?
C34 C30 C31 118.8(4) . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 C33 109.8(4) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C33 C31 C32 109.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 119.5 . . ?
C35 C34 C30 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C29 C37 C38 122.4(4) . . ?
C36 C37 C29 117.5(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 H38 107.3 . . ?
C37 C38 C39 112.6(4) . . ?
C37 C38 C40 112.8(4) . . ?
C39 C38 H38 107.3 . . ?
C39 C38 C40 109.2(4) . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 118.4(4) . . ?
C46 C41 N4 120.3(4) . . ?
C46 C41 C42 121.3(4) . . ?
C41 C42 C50 122.8(4) . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 C50 119.0(4) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C47 123.1(4) . . ?
C45 C46 C41 118.1(4) . . ?
C45 C46 C47 118.8(4) . . ?
C46 C47 H47 108.0 . . ?
C46 C47 C48 111.2(4) . . ?
C46 C47 C49 111.4(4) . . ?
C48 C47 H47 108.0 . . ?
C48 C47 C49 110.2(4) . . ?
C49 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50 107.9 . . ?
C42 C50 C51 110.6(4) . . ?
C42 C50 C52 112.7(4) . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C52 C50 C51 109.7(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C53 H53 119.5 . . ?
C13 C53 C54 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C10 C54 C53 119.5(5) . . ?
C10 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C85 119.7(5) . . ?
C85 C55 H55 120.2 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(5) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 119.9(4) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 P3 122.2(3) . . ?
C86 C58 P3 119.1(4) . . ?
C86 C58 C57 118.6(4) . . ?
C5 C59 N8 118.4(4) . . ?
C99 C59 N8 120.4(4) . . ?
C99 C59 C5 121.2(4) . . ?
C5 C60 H60 107.8 . . ?
C5 C60 C61 110.6(4) . . ?
C5 C60 C62 112.3(4) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C62 110.5(4) . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N8 C63 C64 121.3(3) . . ?
N8 C63 C65 122.1(4) . . ?
C65 C63 C64 116.5(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65 116.4 . . ?
C63 C65 C66 127.1(4) . . ?
C66 C65 H65 116.4 . . ?
N6 C66 C65 123.3(4) . . ?
N6 C66 C98 120.6(4) . . ?
C65 C66 C98 116.0(4) . . ?
C68 C67 N6 119.8(4) . . ?
C75 C67 N6 118.5(3) . . ?
C75 C67 C68 121.7(4) . . ?
C67 C68 C69 123.4(4) . . ?
C72 C68 C67 117.2(4) . . ?
C72 C68 C69 119.4(4) . . ?
C68 C69 H69 107.8 . . ?
C68 C69 C70 113.5(4) . . ?
C68 C69 C71 110.6(4) . . ?
C70 C69 H69 107.8 . . ?
C71 C69 H69 107.8 . . ?
C71 C69 C70 109.1(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72 118.9 . . ?
C73 C72 C68 122.3(4) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 H73 120.2 . . ?
C74 C73 C72 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(4) . . ?
C75 C74 H74 119.3 . . ?
C67 C75 C76 122.4(4) . . ?
C74 C75 C67 117.6(4) . . ?
C74 C75 C76 120.0(4) . . ?
C75 C76 H76 107.2 . . ?
C75 C76 C77 112.0(4) . . ?
C75 C76 C78 113.0(4) . . ?
C77 C76 H76 107.2 . . ?
C77 C76 C78 110.1(4) . . ?
C78 C76 H76 107.2 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 P3 116.3(3) . . ?
C84 C79 P3 126.3(3) . . ?
C84 C79 C80 117.3(4) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 C79 121.3(5) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(5) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(5) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 119.0 . . ?
C83 C84 C79 122.0(4) . . ?
C83 C84 H84 119.0 . . ?
C55 C85 H85 120.2 . . ?
C55 C85 C86 119.7(5) . . ?
C86 C85 H85 120.2 . . ?
C58 C86 C85 121.1(5) . . ?
C58 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C3 C87 H87 119.6 . . ?
C3 C87 C88 120.8(4) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.6(4) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 120.3 . . ?
C90 C89 C88 119.3(5) . . ?
C90 C89 H89 120.3 . . ?
C89 C90 H90 119.3 . . ?
C89 C90 C91 121.5(5) . . ?
C91 C90 H90 119.3 . . ?
C3 C91 C90 119.1(5) . . ?
C3 C91 H91 120.5 . . ?
C90 C91 H91 120.5 . . ?
C93 C92 P5 121.3(4) . . ?
C93 C92 C97 119.0(5) . . ?
C97 C92 P5 119.6(4) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(5) . . ?
C94 C93 H93 119.3 . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.7(6) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(6) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 119.8 . . ?
C95 C96 C97 120.3(6) . . ?
C97 C96 H96 119.8 . . ?
C92 C97 H97 120.5 . . ?
C96 C97 C92 119.0(6) . . ?
C96 C97 H97 120.5 . . ?
C66 C98 H98A 109.5 . . ?
C66 C98 H98B 109.5 . . ?
C66 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C59 C99 C103 123.2(4) . . ?
C100 C99 C59 118.0(4) . . ?
C100 C99 C103 118.8(4) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 C99 121.7(4) . . ?
C101 C100 H100 119.1 . . ?
C100 C101 H101 120.1 . . ?
C100 C101 C102 119.8(4) . . ?
C102 C101 H101 120.1 . . ?
C5 C102 H102 119.2 . . ?
C101 C102 C5 121.5(4) . . ?
C101 C102 H102 119.2 . . ?
C99 C103 H103 108.2 . . ?
C99 C103 C104 111.7(4) . . ?
C99 C103 C105 110.4(4) . . ?
C104 C103 H103 108.2 . . ?
C105 C103 H103 108.2 . . ?
C105 C103 C104 110.1(4) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
P5 O6 Al4 92.89(15) . . ?
Al4 N3 H3 131.9 . . ?
P5 N3 Al4 96.3(2) . . ?
P5 N3 H3 131.9 . . ?
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
P1 O2 1.439(4) . ?
P1 C4 1.809(5) . ?
P1 N5 1.618(4) . ?
P1 C13 1.811(4) . ?
P2 O1 1.600(3) . ?
P2 C6 1.843(5) . ?
P2 C18 1.828(5) . ?
P3 O4 1.591(3) . ?
P3 C58 1.833(5) . ?
P3 C79 1.847(4) . ?
Al4 O4 1.747(3) . ?
Al4 N8 1.957(3) . ?
Al4 N6 1.909(4) . ?
Al4 O6 2.059(3) . ?
Al4 N3 1.913(4) . ?
P5 C3 1.802(4) . ?
P5 C92 1.796(5) . ?
P5 O6 1.513(3) . ?
P5 N3 1.587(4) . ?
Al1 O1 1.718(3) . ?
Al1 N4 1.884(3) . ?
Al1 N1 1.883(4) . ?
Al1 N5 1.782(4) . ?
N4 C24 1.342(5) . ?
N4 C41 1.450(5) . ?
N8 C59 1.460(5) . ?
N8 C63 1.318(5) . ?
N6 C66 1.340(5) . ?
N6 C67 1.467(5) . ?
N1 C27 1.352(5) . ?
N1 C29 1.464(5) . ?
C5 C59 1.413(6) . ?
C5 C60 1.513(6) . ?
C5 C102 1.392(6) . ?
C3 C87 1.378(6) . ?
C3 C91 1.373(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(8) . ?
C1 C14 1.370(9) . ?
C2 H2 0.9500 . ?
C2 C106 1.404(7) . ?
C106 H106 0.9500 . ?
C106 C4 1.394(7) . ?
C4 C15 1.400(7) . ?
N5 H5 0.8800 . ?
C6 C7 1.382(6) . ?
C6 C17 1.405(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(7) . ?
C9 H9 0.9500 . ?
C9 C16 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(7) . ?
C10 C54 1.367(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 C53 1.376(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(6) . ?
C18 C23 1.402(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.503(6) . ?
C24 C26 1.405(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(6) . ?
C27 C28 1.512(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.398(6) . ?
C29 C37 1.410(6) . ?
C30 C31 1.519(6) . ?
C30 C34 1.398(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.534(7) . ?
C31 C33 1.525(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C37 C38 1.513(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.525(7) . ?
C38 C40 1.532(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.408(6) . ?
C41 C46 1.404(6) . ?
C42 C43 1.398(6) . ?
C42 C50 1.522(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(6) . ?
C46 C47 1.510(6) . ?
C47 H47 1.0000 . ?
C47 C48 1.531(7) . ?
C47 C49 1.545(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.537(7) . ?
C50 C52 1.525(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.382(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.375(7) . ?
C55 C85 1.381(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(6) . ?
C58 C86 1.386(6) . ?
C59 C99 1.403(6) . ?
C60 H60 1.0000 . ?
C60 C61 1.520(7) . ?
C60 C62 1.533(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.513(6) . ?
C63 C65 1.395(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.411(6) . ?
C66 C98 1.504(6) . ?
C67 C68 1.413(6) . ?
C67 C75 1.406(6) . ?
C68 C69 1.505(6) . ?
C68 C72 1.394(6) . ?
C69 H69 1.0000 . ?
C69 C70 1.535(7) . ?
C69 C71 1.521(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.378(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.376(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(6) . ?
C75 C76 1.519(6) . ?
C76 H76 1.0000 . ?
C76 C77 1.536(7) . ?
C76 C78 1.537(6) . ?
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 1.400(6) . ?
C79 C84 1.387(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.384(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.377(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.395(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.389(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.385(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.386(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.358(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.401(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.378(7) . ?
C92 C97 1.388(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.371(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.350(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.386(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.388(9) . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.395(6) . ?
C99 C103 1.519(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.369(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(7) . ?
C102 H102 0.9500 . ?
C103 H103 1.0000 . ?
C103 C104 1.527(6) . ?
C103 C105 1.527(6) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
N3 H3 0.8800 . ?
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
P1 C4 C15 C14 175.9(4) . . . . ?
P1 C13 C53 C54 179.7(4) . . . . ?
P2 C6 C7 C8 -177.5(4) . . . . ?
P2 C6 C17 C16 175.7(3) . . . . ?
P2 C18 C19 C20 179.6(4) . . . . ?
P2 C18 C23 C22 -178.8(4) . . . . ?
P3 C58 C86 C85 177.7(4) . . . . ?
P3 C79 C80 C81 178.3(4) . . . . ?
P3 C79 C84 C83 -175.8(3) . . . . ?
Al4 N8 C59 C5 96.3(4) . . . . ?
Al4 N8 C59 C99 -80.4(4) . . . . ?
Al4 N8 C63 C64 160.2(3) . . . . ?
Al4 N8 C63 C65 -19.8(5) . . . . ?
Al4 N6 C66 C65 18.8(5) . . . . ?
Al4 N6 C66 C98 -164.2(3) . . . . ?
Al4 N6 C67 C68 85.8(4) . . . . ?
Al4 N6 C67 C75 -94.4(4) . . . . ?
P5 C3 C87 C88 177.8(4) . . . . ?
P5 C3 C91 C90 -177.1(4) . . . . ?
P5 C92 C93 C94 177.1(4) . . . . ?
P5 C92 C97 C96 -177.7(5) . . . . ?
Al1 N4 C24 C25 -161.1(3) . . . . ?
Al1 N4 C24 C26 19.9(5) . . . . ?
Al1 N4 C41 C42 -98.7(4) . . . . ?
Al1 N4 C41 C46 78.3(4) . . . . ?
Al1 N1 C27 C26 -16.0(5) . . . . ?
Al1 N1 C27 C28 164.1(3) . . . . ?
Al1 N1 C29 C30 -86.7(5) . . . . ?
Al1 N1 C29 C37 93.4(4) . . . . ?
O1 P2 C6 C7 -77.1(4) . . . . ?
O1 P2 C6 C17 106.5(4) . . . . ?
O1 P2 C18 C19 -2.4(4) . . . . ?
O1 P2 C18 C23 176.0(3) . . . . ?
O1 Al1 N4 C24 74.7(3) . . . . ?
O1 Al1 N4 C41 -97.6(3) . . . . ?
O1 Al1 N1 C27 -74.7(3) . . . . ?
O1 Al1 N1 C29 97.2(3) . . . . ?
O1 Al1 N5 P1 -56.1(3) . . . . ?
O2 P1 C4 C106 -26.9(4) . . . . ?
O2 P1 C4 C15 155.2(4) . . . . ?
O2 P1 N5 Al1 -5.3(4) . . . . ?
O2 P1 C13 C12 -177.8(4) . . . . ?
O2 P1 C13 C53 2.6(5) . . . . ?
N4 Al1 O1 P2 -96.3(4) . . . . ?
N4 Al1 N1 C27 38.1(3) . . . . ?
N4 Al1 N1 C29 -150.0(3) . . . . ?
N4 Al1 N5 P1 -174.8(3) . . . . ?
N4 C24 C26 C27 14.0(7) . . . . ?
N4 C41 C42 C43 178.4(4) . . . . ?
N4 C41 C42 C50 -3.8(6) . . . . ?
N4 C41 C46 C45 -177.6(4) . . . . ?
N4 C41 C46 C47 1.6(6) . . . . ?
O4 P3 C58 C57 1.0(4) . . . . ?
O4 P3 C58 C86 -175.0(4) . . . . ?
O4 P3 C79 C80 78.6(4) . . . . ?
O4 P3 C79 C84 -104.5(4) . . . . ?
N8 Al4 O4 P3 107.6(4) . . . . ?
N8 C59 C99 C100 176.9(4) . . . . ?
N8 C59 C99 C103 -2.8(6) . . . . ?
N8 C63 C65 C66 -12.8(7) . . . . ?
N6 Al4 O4 P3 10.5(4) . . . . ?
N6 C67 C68 C69 -5.8(6) . . . . ?
N6 C67 C68 C72 175.8(4) . . . . ?
N6 C67 C75 C74 -175.7(4) . . . . ?
N6 C67 C75 C76 4.5(6) . . . . ?
N1 Al1 O1 P2 10.5(5) . . . . ?
N1 Al1 N4 C24 -40.5(3) . . . . ?
N1 Al1 N4 C41 147.2(3) . . . . ?
N1 Al1 N5 P1 76.8(3) . . . . ?
N1 C29 C30 C31 7.2(7) . . . . ?
N1 C29 C30 C34 -175.3(4) . . . . ?
N1 C29 C37 C36 175.6(4) . . . . ?
N1 C29 C37 C38 -3.0(6) . . . . ?
C5 C59 C99 C100 0.4(6) . . . . ?
C5 C59 C99 C103 -179.3(4) . . . . ?
C3 P5 C92 C93 -77.6(4) . . . . ?
C3 P5 C92 C97 99.5(4) . . . . ?
C3 P5 O6 Al4 -120.19(17) . . . . ?
C3 P5 N3 Al4 118.77(19) . . . . ?
C3 C87 C88 C89 -0.4(8) . . . . ?
C1 C2 C106 C4 0.2(8) . . . . ?
C1 C14 C15 C4 2.3(9) . . . . ?
C2 C1 C14 C15 -1.3(10) . . . . ?
C2 C106 C4 P1 -177.3(4) . . . . ?
C2 C106 C4 C15 0.7(7) . . . . ?
C106 C4 C15 C14 -2.0(8) . . . . ?
C4 P1 N5 Al1 118.3(3) . . . . ?
C4 P1 C13 C12 61.6(5) . . . . ?
C4 P1 C13 C53 -117.9(4) . . . . ?
N5 P1 C4 C106 -152.0(4) . . . . ?
N5 P1 C4 C15 30.1(5) . . . . ?
N5 P1 C13 C12 -52.9(5) . . . . ?
N5 P1 C13 C53 127.6(4) . . . . ?
N5 Al1 O1 P2 146.3(4) . . . . ?
N5 Al1 N4 C24 -161.7(3) . . . . ?
N5 Al1 N4 C41 25.9(3) . . . . ?
N5 Al1 N1 C27 150.5(3) . . . . ?
N5 Al1 N1 C29 -37.7(4) . . . . ?
C6 P2 O1 Al1 107.8(4) . . . . ?
C6 P2 C18 C19 104.0(4) . . . . ?
C6 P2 C18 C23 -77.6(4) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C7 C6 C17 C16 -0.7(6) . . . . ?
C7 C8 C9 C16 -0.4(7) . . . . ?
C8 C9 C16 C17 -1.1(7) . . . . ?
C9 C16 C17 C6 1.7(7) . . . . ?
C10 C11 C12 C13 1.5(9) . . . . ?
C11 C10 C54 C53 0.1(9) . . . . ?
C11 C12 C13 P1 179.4(4) . . . . ?
C11 C12 C13 C53 -1.1(8) . . . . ?
C12 C13 C53 C54 0.1(8) . . . . ?
C13 P1 C4 C106 94.9(4) . . . . ?
C13 P1 C4 C15 -83.1(4) . . . . ?
C13 P1 N5 Al1 -129.9(3) . . . . ?
C13 C53 C54 C10 0.4(8) . . . . ?
C14 C1 C2 C106 0.1(9) . . . . ?
C17 C6 C7 C8 -0.9(7) . . . . ?
C18 P2 O1 Al1 -148.8(4) . . . . ?
C18 P2 C6 C7 178.2(4) . . . . ?
C18 P2 C6 C17 1.8(4) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C18 C23 C22 -0.4(7) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C18 -0.5(7) . . . . ?
C23 C18 C19 C20 1.2(7) . . . . ?
C24 N4 C41 C42 89.3(5) . . . . ?
C24 N4 C41 C46 -93.7(5) . . . . ?
C24 C26 C27 N1 -16.3(7) . . . . ?
C24 C26 C27 C28 163.5(4) . . . . ?
C25 C24 C26 C27 -165.0(4) . . . . ?
C27 N1 C29 C30 85.0(5) . . . . ?
C27 N1 C29 C37 -94.9(5) . . . . ?
C29 N1 C27 C26 171.3(4) . . . . ?
C29 N1 C27 C28 -8.5(6) . . . . ?
C29 C30 C31 C32 -123.8(5) . . . . ?
C29 C30 C31 C33 112.8(5) . . . . ?
C29 C30 C34 C35 -1.6(7) . . . . ?
C29 C37 C38 C39 83.9(5) . . . . ?
C29 C37 C38 C40 -151.9(4) . . . . ?
C30 C29 C37 C36 -4.3(7) . . . . ?
C30 C29 C37 C38 177.1(4) . . . . ?
C30 C34 C35 C36 -1.4(8) . . . . ?
C31 C30 C34 C35 176.0(5) . . . . ?
C34 C30 C31 C32 58.7(6) . . . . ?
C34 C30 C31 C33 -64.7(6) . . . . ?
C34 C35 C36 C37 1.7(8) . . . . ?
C35 C36 C37 C29 1.2(7) . . . . ?
C35 C36 C37 C38 179.8(4) . . . . ?
C36 C37 C38 C39 -94.6(5) . . . . ?
C36 C37 C38 C40 29.6(6) . . . . ?
C37 C29 C30 C31 -172.9(4) . . . . ?
C37 C29 C30 C34 4.6(7) . . . . ?
C41 N4 C24 C25 11.4(6) . . . . ?
C41 N4 C24 C26 -167.6(4) . . . . ?
C41 C42 C43 C44 -0.7(7) . . . . ?
C41 C42 C50 C51 -101.7(5) . . . . ?
C41 C42 C50 C52 135.0(4) . . . . ?
C41 C46 C47 C48 121.7(4) . . . . ?
C41 C46 C47 C49 -114.9(5) . . . . ?
C42 C41 C46 C45 -0.7(6) . . . . ?
C42 C41 C46 C47 178.6(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
C43 C42 C50 C51 76.0(5) . . . . ?
C43 C42 C50 C52 -47.2(6) . . . . ?
C43 C44 C45 C46 1.6(7) . . . . ?
C44 C45 C46 C41 -0.9(7) . . . . ?
C44 C45 C46 C47 179.8(4) . . . . ?
C45 C46 C47 C48 -59.0(5) . . . . ?
C45 C46 C47 C49 64.4(5) . . . . ?
C46 C41 C42 C43 1.4(6) . . . . ?
C46 C41 C42 C50 179.2(4) . . . . ?
C50 C42 C43 C44 -178.5(4) . . . . ?
C54 C10 C11 C12 -1.0(9) . . . . ?
C55 C56 C57 C58 1.3(7) . . . . ?
C55 C85 C86 C58 -1.4(7) . . . . ?
C56 C55 C85 C86 1.2(8) . . . . ?
C56 C57 C58 P3 -177.6(3) . . . . ?
C56 C57 C58 C86 -1.5(7) . . . . ?
C57 C58 C86 C85 1.6(7) . . . . ?
C58 P3 O4 Al4 127.3(4) . . . . ?
C58 P3 C79 C80 -176.4(3) . . . . ?
C58 P3 C79 C84 0.4(4) . . . . ?
C59 N8 C63 C64 -11.8(6) . . . . ?
C59 N8 C63 C65 168.3(4) . . . . ?
C59 C5 C60 C61 101.1(5) . . . . ?
C59 C5 C60 C62 -134.9(4) . . . . ?
C59 C5 C102 C101 0.4(7) . . . . ?
C59 C99 C100 C101 -0.4(7) . . . . ?
C59 C99 C103 C104 -123.6(4) . . . . ?
C59 C99 C103 C105 113.5(5) . . . . ?
C60 C5 C59 N8 4.3(6) . . . . ?
C60 C5 C59 C99 -179.1(4) . . . . ?
C60 C5 C102 C101 179.1(4) . . . . ?
C63 N8 C59 C5 -92.0(5) . . . . ?
C63 N8 C59 C99 91.4(5) . . . . ?
C63 C65 C66 N6 13.8(7) . . . . ?
C63 C65 C66 C98 -163.3(4) . . . . ?
C64 C63 C65 C66 167.2(4) . . . . ?
C66 N6 C67 C68 -84.2(5) . . . . ?
C66 N6 C67 C75 95.6(4) . . . . ?
C67 N6 C66 C65 -170.5(4) . . . . ?
C67 N6 C66 C98 6.5(6) . . . . ?
C67 C68 C69 C70 122.9(5) . . . . ?
C67 C68 C69 C71 -114.1(5) . . . . ?
C67 C68 C72 C73 0.9(7) . . . . ?
C67 C75 C76 C77 -81.2(5) . . . . ?
C67 C75 C76 C78 153.8(4) . . . . ?
C68 C67 C75 C74 4.0(6) . . . . ?
C68 C67 C75 C76 -175.8(4) . . . . ?
C68 C72 C73 C74 2.0(7) . . . . ?
C69 C68 C72 C73 -177.6(4) . . . . ?
C72 C68 C69 C70 -58.7(6) . . . . ?
C72 C68 C69 C71 64.3(5) . . . . ?
C72 C73 C74 C75 -1.9(7) . . . . ?
C73 C74 C75 C67 -1.0(7) . . . . ?
C73 C74 C75 C76 178.8(4) . . . . ?
C74 C75 C76 C77 99.0(5) . . . . ?
C74 C75 C76 C78 -26.0(6) . . . . ?
C75 C67 C68 C69 174.5(4) . . . . ?
C75 C67 C68 C72 -4.0(6) . . . . ?
C79 P3 O4 Al4 -130.0(4) . . . . ?
C79 P3 C58 C57 -105.1(4) . . . . ?
C79 P3 C58 C86 78.8(4) . . . . ?
C79 C80 C81 C82 -2.4(8) . . . . ?
C80 C79 C84 C83 1.0(6) . . . . ?
C80 C81 C82 C83 1.4(8) . . . . ?
C81 C82 C83 C84 0.7(7) . . . . ?
C82 C83 C84 C79 -2.0(7) . . . . ?
C84 C79 C80 C81 1.1(7) . . . . ?
C85 C55 C56 C57 -1.1(8) . . . . ?
C87 C3 C91 C90 1.3(7) . . . . ?
C87 C88 C89 C90 0.7(8) . . . . ?
C88 C89 C90 C91 0.1(9) . . . . ?
C89 C90 C91 C3 -1.1(8) . . . . ?
C91 C3 C87 C88 -0.6(7) . . . . ?
C92 P5 C3 C87 -81.4(4) . . . . ?
C92 P5 C3 C91 97.0(4) . . . . ?
C92 P5 O6 Al4 120.22(18) . . . . ?
C92 P5 N3 Al4 -120.86(19) . . . . ?
C92 C93 C94 C95 0.9(9) . . . . ?
C93 C92 C97 C96 -0.6(9) . . . . ?
C93 C94 C95 C96 -1.2(10) . . . . ?
C94 C95 C96 C97 0.6(12) . . . . ?
C95 C96 C97 C92 0.3(11) . . . . ?
C97 C92 C93 C94 0.0(8) . . . . ?
C99 C100 C101 C102 0.4(7) . . . . ?
C100 C99 C103 C104 56.7(5) . . . . ?
C100 C99 C103 C105 -66.2(5) . . . . ?
C100 C101 C102 C5 -0.4(7) . . . . ?
C102 C5 C59 N8 -177.0(4) . . . . ?
C102 C5 C59 C99 -0.4(6) . . . . ?
C102 C5 C60 C61 -77.6(5) . . . . ?
C102 C5 C60 C62 46.3(6) . . . . ?
C103 C99 C100 C101 179.3(4) . . . . ?
O6 Al4 O4 P3 -83.2(4) . . . . ?
O6 P5 C3 C87 154.2(4) . . . . ?
O6 P5 C3 C91 -27.4(5) . . . . ?
O6 P5 C92 C93 45.8(4) . . . . ?
O6 P5 C92 C97 -137.0(4) . . . . ?
O6 P5 N3 Al4 -0.4(2) . . . . ?
N3 Al4 O4 P3 -155.6(3) . . . . ?
N3 P5 C3 C87 43.2(4) . . . . ?
N3 P5 C3 C91 -138.4(4) . . . . ?
N3 P5 C92 C93 157.1(4) . . . . ?
N3 P5 C92 C97 -25.8(5) . . . . ?
N3 P5 O6 Al4 0.33(19) . . . . ?
