#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:41:08 +0200 (Wed 06 de Oct de 2021) $
#$Revision: 269724 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/80/7708093.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_7708093
loop_
_publ_author_name
'Li, Hao'
'He, Yuhao'
'Liu, Chunmeng'
'Tan, Gengwen'
_publ_section_title
;
 A bis(imino)carbazolate pincer ligand stabilized mononuclear gallium(I)
 compound: synthesis, characterization, and reactivity.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12674
_journal_page_last               12680
_journal_paper_doi               10.1039/d1dt02209a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C92 H116 Al2 I2 N6'
_chemical_formula_weight         1613.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.628(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3541(17)
_cell_length_b                   21.0425(19)
_cell_length_c                   24.667(2)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.79
_cell_measurement_theta_min      2.46
_cell_volume                     9027.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67435
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.836
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         16410
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0332P)²+6.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12961
_reflns_number_total             16410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02209a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7708091--7708097.cif.'
_cod_original_cell_volume        9027.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708093
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.48101(5) 0.31699(4) 0.27799(4) 0.02042(19) Uani 1 1 d . . . . .
Al2 Al 0.15305(5) 0.40968(4) 0.25185(4) 0.02125(19) Uani 1 1 d . . . . .
I1 I 0.42969(2) 0.22749(2) 0.20599(2) 0.02961(6) Uani 1 1 d . . . . .
I2 I 0.20752(2) 0.50761(2) 0.31225(2) 0.03230(6) Uani 1 1 d . . . . .
N1 N 0.48516(13) 0.28988(11) 0.34926(10) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.59383(13) 0.30462(11) 0.29544(10) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.41624(12) 0.38427(11) 0.27488(10) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.14375(13) 0.34271(11) 0.29625(10) 0.0228(5) Uani 1 1 d . . . . .
N5 N 0.04162(13) 0.43027(11) 0.23002(10) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.21687(13) 0.36943(11) 0.21855(10) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.53787(16) 0.25120(14) 0.38428(12) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.60379(16) 0.22898(14) 0.37371(13) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.64845(17) 0.18370(14) 0.41307(13) 0.0274(7) Uani 1 1 d . . . . .
H3A H 0.692616 0.166082 0.406612 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62962(17) 0.16439(14) 0.46068(13) 0.0269(7) Uani 1 1 d . . . . .
C5 C 0.56837(16) 0.19541(14) 0.47355(13) 0.0264(7) Uani 1 1 d . . . . .
H5A H 0.558432 0.185452 0.508092 0.032 Uiso 1 1 calc R U . . .
C6 C 0.52310(16) 0.23973(14) 0.43674(12) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.45795(16) 0.28056(14) 0.43412(13) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.41833(16) 0.29712(15) 0.47197(13) 0.0264(7) Uani 1 1 d . . . . .
H8A H 0.431849 0.278587 0.508988 0.032 Uiso 1 1 calc R U . . .
C9 C 0.35888(16) 0.34109(14) 0.45462(13) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.33741(16) 0.36530(14) 0.39836(12) 0.0229(6) Uani 1 1 d . . . . .
H10A H 0.294775 0.393449 0.386550 0.028 Uiso 1 1 calc R U . . .
C11 C 0.37483(16) 0.35045(13) 0.35935(12) 0.0208(6) Uani 1 1 d . . . . .
C12 C 0.43630(16) 0.30879(14) 0.37974(12) 0.0214(6) Uani 1 1 d . . . . .
C13 C 0.6714(2) 0.10975(16) 0.49915(14) 0.0374(8) Uani 1 1 d . U . . .
C14 C 0.6150(3) 0.0541(2) 0.4900(2) 0.0912(16) Uani 1 1 d . U . . .
H14A H 0.568898 0.067839 0.498628 0.137 Uiso 1 1 calc R U . . .
H14B H 0.600622 0.039992 0.450094 0.137 Uiso 1 1 calc R U . . .
H14C H 0.639413 0.018982 0.515346 0.137 Uiso 1 1 calc R U . . .
C15 C 0.7417(3) 0.0883(2) 0.48580(19) 0.0847(15) Uani 1 1 d . U . . .
H15A H 0.727512 0.076403 0.445342 0.127 Uiso 1 1 calc R U . . .
H15B H 0.779323 0.122912 0.493716 0.127 Uiso 1 1 calc R U . . .
H15C H 0.764160 0.051475 0.509631 0.127 Uiso 1 1 calc R U . . .
C16 C 0.6948(2) 0.1279(2) 0.56216(16) 0.0617(12) Uani 1 1 d . . . . .
H16A H 0.649420 0.142086 0.571550 0.093 Uiso 1 1 calc R U . . .
H16B H 0.717489 0.090969 0.585697 0.093 Uiso 1 1 calc R U . . .
H16C H 0.732653 0.162407 0.569781 0.093 Uiso 1 1 calc R U . . .
C17 C 0.31630(17) 0.36573(16) 0.49474(13) 0.0286(7) Uani 1 1 d . . . . .
C18 C 0.3525(2) 0.34167(19) 0.55605(14) 0.0454(10) Uani 1 1 d . . . . .
H18A H 0.406405 0.355008 0.570487 0.068 Uiso 1 1 calc R U . . .
H18B H 0.324547 0.359414 0.580419 0.068 Uiso 1 1 calc R U . . .
H18C H 0.349615 0.295172 0.556488 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3196(2) 0.43855(17) 0.49678(16) 0.0477(10) Uani 1 1 d . . . . .
H19A H 0.373354 0.452396 0.510912 0.071 Uiso 1 1 calc R U . . .
H19B H 0.295123 0.455621 0.458277 0.071 Uiso 1 1 calc R U . . .
H19C H 0.292395 0.454162 0.522464 0.071 Uiso 1 1 calc R U . . .
C20 C 0.23230(18) 0.34468(19) 0.47267(15) 0.0428(9) Uani 1 1 d . . . . .
H20A H 0.208763 0.359930 0.433409 0.064 Uiso 1 1 calc R U . . .
H20B H 0.229658 0.298178 0.473261 0.064 Uiso 1 1 calc R U . . .
H20C H 0.204590 0.362420 0.497192 0.064 Uiso 1 1 calc R U . . .
C21 C 0.62983(16) 0.26008(14) 0.33200(13) 0.0248(7) Uani 1 1 d . . . . .
H21A H 0.678690 0.247342 0.330250 0.030 Uiso 1 1 calc R U . . .
C22 C 0.34989(15) 0.37491(13) 0.29776(12) 0.0201(6) Uani 1 1 d . . . . .
H22A H 0.326118 0.418206 0.293957 0.012(7) Uiso 1 1 d R . . . .
C23 C 0.64365(16) 0.33526(14) 0.26676(13) 0.0234(7) Uani 1 1 d . . . . .
C24 C 0.66957(17) 0.30053(15) 0.22784(13) 0.0280(7) Uani 1 1 d . . . . .
C25 C 0.72187(18) 0.33026(16) 0.20582(14) 0.0343(8) Uani 1 1 d . . . . .
H25A H 0.740764 0.307697 0.179728 0.041 Uiso 1 1 calc R U . . .
C26 C 0.74689(19) 0.39129(17) 0.22075(15) 0.0395(9) Uani 1 1 d . . . . .
H26A H 0.782488 0.410413 0.204975 0.047 Uiso 1 1 calc R U . . .
C27 C 0.72016(18) 0.42485(16) 0.25881(14) 0.0346(8) Uani 1 1 d . . . . .
H27A H 0.737371 0.467150 0.268708 0.042 Uiso 1 1 calc R U . . .
C28 C 0.66842(16) 0.39762(15) 0.28284(13) 0.0271(7) Uani 1 1 d . . . . .
C29 C 0.64353(18) 0.23356(15) 0.20817(14) 0.0315(7) Uani 1 1 d . . . . .
H29A H 0.606144 0.219878 0.227784 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6018(2) 0.23258(17) 0.14350(15) 0.0416(9) Uani 1 1 d . . . . .
H30A H 0.585294 0.189101 0.131364 0.062 Uiso 1 1 calc R U . . .
H30B H 0.556715 0.260454 0.134473 0.062 Uiso 1 1 calc R U . . .
H30C H 0.636684 0.247553 0.123336 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7111(2) 0.18683(18) 0.22484(18) 0.0481(10) Uani 1 1 d . . . . .
H31A H 0.692564 0.144102 0.211586 0.072 Uiso 1 1 calc R U . . .
H31B H 0.749440 0.200012 0.207047 0.072 Uiso 1 1 calc R U . . .
H31C H 0.734666 0.186509 0.266526 0.072 Uiso 1 1 calc R U . . .
C32 C 0.64393(18) 0.43470(15) 0.32736(14) 0.0313(7) Uani 1 1 d . . . . .
H32A H 0.589644 0.422458 0.322793 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6931(2) 0.41537(18) 0.38751(15) 0.0434(9) Uani 1 1 d . . . . .
H33A H 0.676859 0.439430 0.415698 0.065 Uiso 1 1 calc R U . . .
H33B H 0.686689 0.369800 0.392877 0.065 Uiso 1 1 calc R U . . .
H33C H 0.747221 0.424444 0.392618 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6456(2) 0.50666(16) 0.32004(17) 0.0447(9) Uani 1 1 d . . . . .
H34A H 0.629346 0.527517 0.349801 0.067 Uiso 1 1 calc R U . . .
H34B H 0.697957 0.520130 0.323342 0.067 Uiso 1 1 calc R U . . .
H34C H 0.610578 0.518533 0.282292 0.067 Uiso 1 1 calc R U . . .
C35 C 0.43421(15) 0.44807(13) 0.26328(13) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.45378(16) 0.45925(14) 0.21287(13) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.46301(18) 0.52129(15) 0.19701(14) 0.0322(8) Uani 1 1 d . . . . .
H37A H 0.473993 0.528716 0.162429 0.039 Uiso 1 1 calc R U . . .
C38 C 0.45662(19) 0.57232(16) 0.23016(16) 0.0389(8) Uani 1 1 d . . . . .
H38A H 0.459587 0.614543 0.217391 0.047 Uiso 1 1 calc R U . . .
C39 C 0.44588(18) 0.56123(15) 0.28214(15) 0.0335(8) Uani 1 1 d . . . . .
H39A H 0.444828 0.596427 0.305997 0.040 Uiso 1 1 calc R U . . .
C40 C 0.43651(16) 0.50042(14) 0.30096(13) 0.0258(7) Uani 1 1 d . . . . .
C41 C 0.43496(17) 0.49224(14) 0.36260(13) 0.0273(7) Uani 1 1 d . . . . .
H41A H 0.390019 0.464457 0.360741 0.033 Uiso 1 1 calc R U . . .
C42 C 0.50716(18) 0.45819(16) 0.40034(14) 0.0350(8) Uani 1 1 d . . . . .
H42A H 0.514363 0.418586 0.381777 0.053 Uiso 1 1 calc R U . . .
H42B H 0.552034 0.485684 0.405807 0.053 Uiso 1 1 calc R U . . .
H42C H 0.501248 0.448525 0.437576 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4253(2) 0.55365(16) 0.39265(15) 0.0387(8) Uani 1 1 d . . . . .
H43A H 0.379358 0.576178 0.369140 0.058 Uiso 1 1 calc R U . . .
H43B H 0.419836 0.543500 0.429920 0.058 Uiso 1 1 calc R U . . .
H43C H 0.470622 0.580658 0.398151 0.058 Uiso 1 1 calc R U . . .
C44 C 0.46200(17) 0.40539(15) 0.17368(13) 0.0279(7) Uani 1 1 d . . . . .
H44A H 0.481855 0.367656 0.198670 0.033 Uiso 1 1 calc R U . . .
C45 C 0.51993(19) 0.41912(17) 0.14178(15) 0.0384(8) Uani 1 1 d . . . . .
H45A H 0.569469 0.431298 0.169379 0.058 Uiso 1 1 calc R U . . .
H45B H 0.526597 0.380923 0.121129 0.058 Uiso 1 1 calc R U . . .
H45C H 0.500619 0.453880 0.114529 0.058 Uiso 1 1 calc R U . . .
C46 C 0.38474(18) 0.38641(17) 0.13163(14) 0.0376(8) Uani 1 1 d . . . . .
H46A H 0.392050 0.351874 0.107222 0.056 Uiso 1 1 calc R U . . .
H46B H 0.350683 0.372046 0.152727 0.056 Uiso 1 1 calc R U . . .
H46C H 0.361616 0.423055 0.107827 0.056 Uiso 1 1 calc R U . . .
C47 C 0.19338(15) 0.29054(13) 0.31062(12) 0.0193(6) Uani 1 1 d . . . . .
C48 C 0.25676(15) 0.28114(13) 0.29280(12) 0.0207(6) Uani 1 1 d . . . . .
C49 C 0.29639(16) 0.22437(13) 0.31098(13) 0.0227(6) Uani 1 1 d . . . . .
H49A H 0.339378 0.215183 0.298767 0.027 Uiso 1 1 calc R U . . .
C50 C 0.27609(16) 0.17991(13) 0.34650(13) 0.0235(7) Uani 1 1 d . . . . .
C51 C 0.21193(16) 0.19217(13) 0.36364(13) 0.0237(7) Uani 1 1 d . . . . .
H51A H 0.197339 0.163023 0.387721 0.028 Uiso 1 1 calc R U . . .
C52 C 0.16960(15) 0.24728(13) 0.34523(12) 0.0212(6) Uani 1 1 d . . . . .
C53 C 0.09875(16) 0.27396(13) 0.35094(12) 0.0223(6) Uani 1 1 d . . . . .
C54 C 0.04606(16) 0.25765(14) 0.37774(13) 0.0254(7) Uani 1 1 d . . . . .
H54A H 0.055057 0.221313 0.401830 0.031 Uiso 1 1 calc R U . . .
C55 C -0.02142(17) 0.29430(15) 0.36992(14) 0.0279(7) Uani 1 1 d . . . . .
C56 C -0.03498(17) 0.34596(14) 0.33348(14) 0.0287(7) Uani 1 1 d . . . . .
H56A H -0.081512 0.369077 0.326622 0.034 Uiso 1 1 calc R U . . .
C57 C 0.01823(16) 0.36558(14) 0.30599(13) 0.0246(7) Uani 1 1 d . . . . .
C58 C 0.08655(16) 0.33076(14) 0.31821(13) 0.0227(6) Uani 1 1 d . . . . .
C59 C 0.32292(18) 0.11872(15) 0.36691(15) 0.0333(8) Uani 1 1 d . . . . .
C60 C 0.3910(2) 0.11317(18) 0.3455(2) 0.0556(11) Uani 1 1 d . . . . .
H60A H 0.423692 0.150849 0.357084 0.083 Uiso 1 1 calc R U . . .
H60B H 0.420714 0.075106 0.361839 0.083 Uiso 1 1 calc R U . . .
H60C H 0.372908 0.109933 0.303679 0.083 Uiso 1 1 calc R U . . .
C61 C 0.2719(2) 0.06118(16) 0.3495(2) 0.0564(11) Uani 1 1 d . . . . .
H61A H 0.227930 0.065411 0.363706 0.085 Uiso 1 1 calc R U . . .
H61B H 0.253335 0.057763 0.307732 0.085 Uiso 1 1 calc R U . . .
H61C H 0.301141 0.022936 0.365893 0.085 Uiso 1 1 calc R U . . .
C62 C 0.3554(2) 0.12068(19) 0.43388(17) 0.0536(11) Uani 1 1 d . . . . .
H62A H 0.388852 0.157856 0.446009 0.080 Uiso 1 1 calc R U . . .
H62B H 0.312723 0.123458 0.449519 0.080 Uiso 1 1 calc R U . . .
H62C H 0.385084 0.081941 0.447967 0.080 Uiso 1 1 calc R U . . .
C63 C -0.07572(19) 0.27555(16) 0.40348(16) 0.0378(9) Uani 1 1 d . . . . .
C64 C -0.1493(2) 0.3154(2) 0.38580(19) 0.0564(12) Uani 1 1 d . . . . .
H64A H -0.136034 0.360542 0.391951 0.085 Uiso 1 1 calc R U . . .
H64B H -0.177393 0.308136 0.345244 0.085 Uiso 1 1 calc R U . . .
H64C H -0.181702 0.303112 0.408883 0.085 Uiso 1 1 calc R U . . .
C65 C -0.0981(2) 0.20584(18) 0.3935(2) 0.0612(12) Uani 1 1 d . . . . .
H65A H -0.051667 0.179506 0.404562 0.092 Uiso 1 1 calc R U . . .
H65B H -0.130755 0.194049 0.416513 0.092 Uiso 1 1 calc R U . . .
H65C H -0.126447 0.199073 0.352874 0.092 Uiso 1 1 calc R U . . .
C66 C -0.0336(2) 0.2865(2) 0.46728(17) 0.0577(12) Uani 1 1 d . . . . .
H66A H -0.019175 0.331409 0.473730 0.087 Uiso 1 1 calc R U . . .
H66B H -0.067518 0.275084 0.489415 0.087 Uiso 1 1 calc R U . . .
H66C H 0.012764 0.260118 0.479483 0.087 Uiso 1 1 calc R U . . .
C67 C -0.00082(17) 0.41140(14) 0.26138(13) 0.0264(7) Uani 1 1 d . . . . .
H67A H -0.049907 0.430796 0.253089 0.032 Uiso 1 1 calc R U . . .
C68 C 0.28268(15) 0.33066(13) 0.25706(12) 0.0199(6) Uani 1 1 d . . . . .
H68A H 0.305720 0.306671 0.231537 0.024 Uiso 1 1 calc R U . . .
C69 C 0.20191(16) 0.36195(14) 0.15833(13) 0.0238(7) Uani 1 1 d . . . . .
C70 C 0.19623(17) 0.30121(15) 0.13134(13) 0.0271(7) Uani 1 1 d . . . . .
C71 C 0.19345(18) 0.29904(17) 0.07418(14) 0.0372(8) Uani 1 1 d . . . . .
H71A H 0.193659 0.258864 0.056662 0.045 Uiso 1 1 calc R U . . .
C72 C 0.1904(2) 0.35327(18) 0.04244(14) 0.0426(9) Uani 1 1 d . . . . .
H72A H 0.191964 0.350569 0.004385 0.051 Uiso 1 1 calc R U . . .
C73 C 0.18508(19) 0.41153(17) 0.06631(14) 0.0386(8) Uani 1 1 d . . . . .
H73A H 0.178346 0.448610 0.043260 0.046 Uiso 1 1 calc R U . . .
C74 C 0.18936(17) 0.41733(15) 0.12364(13) 0.0282(7) Uani 1 1 d . . . . .
C75 C 0.18614(19) 0.23982(14) 0.16108(14) 0.0312(7) Uani 1 1 d . . . . .
H75A H 0.226340 0.239965 0.199621 0.037 Uiso 1 1 calc R U . . .
C76 C 0.1971(2) 0.17899(17) 0.13151(18) 0.0546(11) Uani 1 1 d . . . . .
H76A H 0.247050 0.180132 0.124960 0.082 Uiso 1 1 calc R U . . .
H76B H 0.195422 0.142466 0.155719 0.082 Uiso 1 1 calc R U . . .
H76C H 0.156044 0.175122 0.094765 0.082 Uiso 1 1 calc R U . . .
C77 C 0.1096(2) 0.23799(18) 0.1711(2) 0.0561(11) Uani 1 1 d . . . . .
H77A H 0.102417 0.277235 0.190184 0.084 Uiso 1 1 calc R U . . .
H77B H 0.068506 0.234104 0.134338 0.084 Uiso 1 1 calc R U . . .
H77C H 0.107883 0.201449 0.195292 0.084 Uiso 1 1 calc R U . . .
C78 C 0.18253(17) 0.48298(15) 0.14760(14) 0.0307(7) Uani 1 1 d . . . . .
H78A H 0.157994 0.476869 0.178060 0.037 Uiso 1 1 calc R U . . .
C79 C 0.26083(19) 0.51258(16) 0.17638(16) 0.0395(8) Uani 1 1 d . . . . .
H79A H 0.254204 0.554630 0.191235 0.059 Uiso 1 1 calc R U . . .
H79B H 0.290396 0.485366 0.208005 0.059 Uiso 1 1 calc R U . . .
H79C H 0.288412 0.516843 0.148491 0.059 Uiso 1 1 calc R U . . .
C80 C 0.1310(2) 0.52890(17) 0.10371(16) 0.0423(9) Uani 1 1 d . . . . .
H80A H 0.080752 0.509104 0.085549 0.063 Uiso 1 1 calc R U . . .
H80B H 0.124225 0.568116 0.122996 0.063 Uiso 1 1 calc R U . . .
H80C H 0.155002 0.538864 0.074496 0.063 Uiso 1 1 calc R U . . .
C81 C 0.00108(16) 0.47222(15) 0.18256(13) 0.0254(7) Uani 1 1 d . . . . .
C82 C -0.02360(17) 0.44632(16) 0.12750(14) 0.0324(8) Uani 1 1 d . . . . .
C83 C -0.0632(2) 0.48604(19) 0.08256(15) 0.0450(9) Uani 1 1 d . . . . .
H83A H -0.080898 0.469481 0.044773 0.054 Uiso 1 1 calc R U . . .
C84 C -0.0774(2) 0.5486(2) 0.09164(16) 0.0499(10) Uani 1 1 d . . . . .
H84A H -0.103527 0.574958 0.060207 0.060 Uiso 1 1 calc R U . . .
C85 C -0.05373(19) 0.57292(18) 0.14598(16) 0.0416(9) Uani 1 1 d . . . . .
H85A H -0.064222 0.616198 0.151562 0.050 Uiso 1 1 calc R U . . .
C86 C -0.01444(17) 0.53580(15) 0.19370(14) 0.0300(7) Uani 1 1 d . . . . .
C87 C 0.00388(19) 0.56484(16) 0.25234(15) 0.0379(8) Uani 1 1 d . . . . .
H87A H 0.038785 0.534981 0.280365 0.045 Uiso 1 1 calc R U . . .
C88 C 0.0452(2) 0.62846(18) 0.25702(19) 0.0627(12) Uani 1 1 d . . . . .
H88A H 0.055848 0.645427 0.295784 0.094 Uiso 1 1 calc R U . . .
H88B H 0.093676 0.622460 0.248975 0.094 Uiso 1 1 calc R U . . .
H88C H 0.012578 0.658385 0.229323 0.094 Uiso 1 1 calc R U . . .
C89 C -0.0698(2) 0.5726(2) 0.26885(17) 0.0574(11) Uani 1 1 d . . . . .
H89A H -0.056875 0.591478 0.307059 0.086 Uiso 1 1 calc R U . . .
H89B H -0.105990 0.600262 0.241039 0.086 Uiso 1 1 calc R U . . .
H89C H -0.093475 0.530816 0.268946 0.086 Uiso 1 1 calc R U . . .
C90 C -0.01177(19) 0.37641(17) 0.11731(15) 0.0417(9) Uani 1 1 d . . . . .
H90A H 0.039576 0.363974 0.144355 0.050 Uiso 1 1 calc R U . . .
C91 C -0.0106(2) 0.3624(2) 0.05678(17) 0.0645(13) Uani 1 1 d . . . . .
H91A H -0.002827 0.316819 0.052830 0.097 Uiso 1 1 calc R U . . .
H91B H -0.059658 0.375392 0.028990 0.097 Uiso 1 1 calc R U . . .
H91C H 0.031417 0.386162 0.049702 0.097 Uiso 1 1 calc R U . . .
C92 C -0.0723(2) 0.3353(2) 0.1315(2) 0.0628(12) Uani 1 1 d . . . . .
H92A H -0.063585 0.290497 0.124615 0.094 Uiso 1 1 calc R U . . .
H92B H -0.068227 0.341207 0.171751 0.094 Uiso 1 1 calc R U . . .
H92C H -0.123724 0.347936 0.107133 0.094 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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 '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
N1 Al1 N3 96.23(10) . . ?
N1 Al1 N2 91.74(10) . . ?
N3 Al1 N2 136.44(11) . . ?
N1 Al1 I1 109.38(8) . . ?
N3 Al1 I1 116.74(8) . . ?
N2 Al1 I1 100.42(8) . . ?
N4 Al2 N6 96.17(11) . . ?
N4 Al2 N5 92.60(10) . . ?
N6 Al2 N5 136.57(11) . . ?
N4 Al2 I2 111.54(9) . . ?
N6 Al2 I2 116.50(8) . . ?
N5 Al2 I2 99.17(8) . . ?
C1 N1 C12 106.2(2) . . ?
C1 N1 Al1 127.39(19) . . ?
C12 N1 Al1 126.26(19) . . ?
C21 N2 C23 112.7(2) . . ?
C21 N2 Al1 119.90(19) . . ?
C23 N2 Al1 126.96(18) . . ?
C35 N3 C22 117.5(2) . . ?
C35 N3 Al1 122.95(17) . . ?
C22 N3 Al1 118.23(17) . . ?
C58 N4 C47 106.2(2) . . ?
C58 N4 Al2 128.18(19) . . ?
C47 N4 Al2 125.44(18) . . ?
C67 N5 C81 113.9(2) . . ?
C67 N5 Al2 121.5(2) . . ?
C81 N5 Al2 124.28(18) . . ?
C69 N6 C68 116.2(2) . . ?
C69 N6 Al2 125.20(18) . . ?
C68 N6 Al2 117.53(17) . . ?
N1 C1 C2 124.8(3) . . ?
N1 C1 C6 112.3(2) . . ?
C2 C1 C6 122.7(3) . . ?
C1 C2 C3 116.3(3) . . ?
C1 C2 C21 119.4(3) . . ?
C3 C2 C21 123.3(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C13 122.3(3) . . ?
C5 C4 C13 118.8(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 137.8(3) . . ?
C1 C6 C7 104.6(2) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 135.4(3) . . ?
C12 C7 C6 105.6(2) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 C17 122.5(3) . . ?
C10 C9 C17 118.2(3) . . ?
C11 C10 C9 123.9(3) . . ?
C11 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
C10 C11 C12 114.6(3) . . ?
C10 C11 C22 123.8(2) . . ?
C12 C11 C22 121.5(2) . . ?
C11 C12 N1 124.8(3) . . ?
C11 C12 C7 124.2(3) . . ?
N1 C12 C7 111.0(2) . . ?
C15 C13 C16 108.5(3) . . ?
C15 C13 C14 109.0(4) . . ?
C16 C13 C14 107.4(3) . . ?
C15 C13 C4 112.7(3) . . ?
C16 C13 C4 111.5(3) . . ?
C14 C13 C4 107.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.0(3) . . ?
C20 C17 C19 109.0(3) . . ?
C18 C17 C19 107.3(3) . . ?
C20 C17 C9 109.7(3) . . ?
C18 C17 C9 112.1(3) . . ?
C19 C17 C9 109.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C2 127.5(3) . . ?
N2 C21 H21A 116.3 . . ?
C2 C21 H21A 116.3 . . ?
N3 C22 C11 113.2(2) . . ?
N3 C22 C68 113.0(2) . . ?
C11 C22 C68 110.5(2) . . ?
N3 C22 H22A 103.0 . . ?
C11 C22 H22A 112.5 . . ?
C68 C22 H22A 104.1 . . ?
C28 C23 C24 122.0(3) . . ?
C28 C23 N2 117.9(2) . . ?
C24 C23 N2 119.9(3) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 C29 118.6(3) . . ?
C23 C24 C29 124.1(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C23 117.9(3) . . ?
C27 C28 C32 119.5(3) . . ?
C23 C28 C32 122.5(3) . . ?
C24 C29 C31 111.4(3) . . ?
C24 C29 C30 110.3(3) . . ?
C31 C29 C30 111.3(3) . . ?
C24 C29 H29A 107.9 . . ?
C31 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 113.6(3) . . ?
C28 C32 C33 110.2(3) . . ?
C34 C32 C33 110.6(3) . . ?
C28 C32 H32A 107.4 . . ?
C34 C32 H32A 107.4 . . ?
C33 C32 H32A 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 N3 118.0(3) . . ?
C40 C35 N3 123.5(3) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 C44 118.3(3) . . ?
C35 C36 C44 122.3(3) . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C39 C40 122.4(3) . . ?
C38 C39 H39A 118.8 . . ?
C40 C39 H39A 118.8 . . ?
C39 C40 C35 118.2(3) . . ?
C39 C40 C41 118.4(3) . . ?
C35 C40 C41 123.3(3) . . ?
C43 C41 C42 108.2(3) . . ?
C43 C41 C40 115.2(3) . . ?
C42 C41 C40 111.5(2) . . ?
C43 C41 H41A 107.2 . . ?
C42 C41 H41A 107.2 . . ?
C40 C41 H41A 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C36 111.6(2) . . ?
C46 C44 C45 110.3(3) . . ?
C36 C44 C45 114.1(3) . . ?
C46 C44 H44A 106.8 . . ?
C36 C44 H44A 106.8 . . ?
C45 C44 H44A 106.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 125.3(2) . . ?
C48 C47 C52 123.7(3) . . ?
N4 C47 C52 111.0(2) . . ?
C47 C48 C49 115.2(2) . . ?
C47 C48 C68 122.1(2) . . ?
C49 C48 C68 122.7(2) . . ?
C48 C49 C50 123.6(2) . . ?
C48 C49 H49A 118.2 . . ?
C50 C49 H49A 118.2 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 C59 119.5(2) . . ?
C49 C50 C59 121.8(2) . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C52 C47 119.2(2) . . ?
C51 C52 C53 135.2(3) . . ?
C47 C52 C53 105.5(2) . . ?
C54 C53 C58 118.4(3) . . ?
C54 C53 C52 137.0(3) . . ?
C58 C53 C52 104.6(2) . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 C63 122.6(3) . . ?
C54 C55 C63 118.4(3) . . ?
C55 C56 C57 122.2(3) . . ?
C55 C56 H56A 118.9 . . ?
C57 C56 H56A 118.9 . . ?
C58 C57 C56 116.8(3) . . ?
C58 C57 C67 120.3(3) . . ?
C56 C57 C67 122.1(3) . . ?
N4 C58 C57 125.1(3) . . ?
N4 C58 C53 112.5(2) . . ?
C57 C58 C53 122.1(3) . . ?
C61 C59 C60 110.3(3) . . ?
C61 C59 C50 110.3(3) . . ?
C60 C59 C50 112.9(3) . . ?
C61 C59 C62 108.3(3) . . ?
C60 C59 C62 107.0(3) . . ?
C50 C59 C62 107.9(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 108.3(3) . . ?
C65 C63 C66 109.5(3) . . ?
C64 C63 C66 108.6(3) . . ?
C65 C63 C55 110.4(3) . . ?
C64 C63 C55 111.8(3) . . ?
C66 C63 C55 108.3(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C57 127.7(3) . . ?
N5 C67 H67A 116.1 . . ?
C57 C67 H67A 116.1 . . ?
N6 C68 C48 113.2(2) . . ?
N6 C68 C22 112.2(2) . . ?
C48 C68 C22 110.5(2) . . ?
N6 C68 H68A 106.9 . . ?
C48 C68 H68A 106.9 . . ?
C22 C68 H68A 106.9 . . ?
C74 C69 C70 118.6(3) . . ?
C74 C69 N6 118.4(3) . . ?
C70 C69 N6 122.9(3) . . ?
C71 C70 C69 118.3(3) . . ?
C71 C70 C75 119.2(3) . . ?
C69 C70 C75 122.3(3) . . ?
C72 C71 C70 122.0(3) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 119.4(3) . . ?
C71 C72 H72A 120.3 . . ?
C73 C72 H72A 120.3 . . ?
C72 C73 C74 121.5(3) . . ?
C72 C73 H73A 119.3 . . ?
C74 C73 H73A 119.3 . . ?
C73 C74 C69 119.0(3) . . ?
C73 C74 C78 119.2(3) . . ?
C69 C74 C78 121.9(3) . . ?
C77 C75 C76 109.4(3) . . ?
C77 C75 C70 111.4(3) . . ?
C76 C75 C70 115.3(3) . . ?
C77 C75 H75A 106.8 . . ?
C76 C75 H75A 106.8 . . ?
C70 C75 H75A 106.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C74 111.7(3) . . ?
C79 C78 C80 110.5(3) . . ?
C74 C78 C80 114.0(3) . . ?
C79 C78 H78A 106.7 . . ?
C74 C78 H78A 106.7 . . ?
C80 C78 H78A 106.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 122.4(3) . . ?
C82 C81 N5 117.8(3) . . ?
C86 C81 N5 119.8(3) . . ?
C83 C82 C81 117.6(3) . . ?
C83 C82 C90 121.0(3) . . ?
C81 C82 C90 121.3(3) . . ?
C84 C83 C82 121.5(3) . . ?
C84 C83 H83A 119.2 . . ?
C82 C83 H83A 119.2 . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 122.0(3) . . ?
C84 C85 H85A 119.0 . . ?
C86 C85 H85A 119.0 . . ?
C85 C86 C81 116.4(3) . . ?
C85 C86 C87 118.5(3) . . ?
C81 C86 C87 125.0(3) . . ?
C86 C87 C88 112.5(3) . . ?
C86 C87 C89 110.5(3) . . ?
C88 C87 C89 110.2(3) . . ?
C86 C87 H87A 107.8 . . ?
C88 C87 H87A 107.8 . . ?
C89 C87 H87A 107.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 C91 113.3(3) . . ?
C82 C90 C92 110.9(3) . . ?
C91 C90 C92 110.6(3) . . ?
C82 C90 H90A 107.3 . . ?
C91 C90 H90A 107.3 . . ?
C92 C90 H90A 107.3 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.826(2) . ?
Al1 N3 1.834(2) . ?
Al1 N2 1.993(2) . ?
Al1 I1 2.5534(9) . ?
Al2 N4 1.826(2) . ?
Al2 N6 1.838(2) . ?
Al2 N5 1.989(2) . ?
Al2 I2 2.5523(9) . ?
N1 C1 1.346(4) . ?
N1 C12 1.400(3) . ?
N2 C21 1.322(4) . ?
N2 C23 1.471(3) . ?
N3 C35 1.433(3) . ?
N3 C22 1.510(3) . ?
N4 C58 1.350(3) . ?
N4 C47 1.398(3) . ?
N5 C67 1.322(4) . ?
N5 C81 1.465(4) . ?
N6 C69 1.430(4) . ?
N6 C68 1.515(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.419(4) . ?
C2 C21 1.425(4) . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.421(4) . ?
C4 C13 1.532(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.457(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.411(4) . ?
C9 C17 1.534(4) . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C22 1.529(4) . ?
C13 C15 1.499(5) . ?
C13 C16 1.523(5) . ?
C13 C14 1.530(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C20 1.528(4) . ?
C17 C18 1.531(4) . ?
C17 C19 1.534(5) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9500 . ?
C22 C68 1.614(4) . ?
C22 H22A 1.0015 . ?
C23 C28 1.404(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.393(4) . ?
C24 C29 1.517(4) . ?
C25 C26 1.374(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27A 0.9500 . ?
C28 C32 1.527(4) . ?
C29 C31 1.533(4) . ?
C29 C30 1.533(5) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.526(4) . ?
C32 C33 1.525(5) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.420(4) . ?
C35 C40 1.433(4) . ?
C36 C37 1.389(4) . ?
C36 C44 1.528(4) . ?
C37 C38 1.377(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.540(4) . ?
C41 C43 1.528(4) . ?
C41 C42 1.532(4) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.519(4) . ?
C44 C45 1.539(4) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.383(4) . ?
C47 C52 1.409(4) . ?
C48 C49 1.396(4) . ?
C48 C68 1.535(4) . ?
C49 C50 1.411(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.396(4) . ?
C50 C59 1.541(4) . ?
C51 C52 1.389(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.464(4) . ?
C53 C54 1.378(4) . ?
C53 C58 1.420(4) . ?
C54 C55 1.419(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.382(4) . ?
C55 C63 1.537(4) . ?
C56 C57 1.417(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.399(4) . ?
C57 C67 1.420(4) . ?
C59 C61 1.507(5) . ?
C59 C60 1.509(4) . ?
C59 C62 1.567(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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 C65 1.522(5) . ?
C63 C64 1.531(5) . ?
C63 C66 1.533(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9500 . ?
C68 H68A 1.0000 . ?
C69 C74 1.420(4) . ?
C69 C70 1.429(4) . ?
C70 C71 1.395(4) . ?
C70 C75 1.526(4) . ?
C71 C72 1.375(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.377(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.397(4) . ?
C73 H73A 0.9500 . ?
C74 C78 1.523(4) . ?
C75 C77 1.503(5) . ?
C75 C76 1.518(4) . ?
C75 H75A 1.0000 . ?
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 C79 1.518(4) . ?
C78 C80 1.532(4) . ?
C78 H78A 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.398(4) . ?
C81 C86 1.413(4) . ?
C82 C83 1.393(5) . ?
C82 C90 1.519(5) . ?
C83 C84 1.373(5) . ?
C83 H83A 0.9500 . ?
C84 C85 1.370(5) . ?
C84 H84A 0.9500 . ?
C85 C86 1.405(4) . ?
C85 H85A 0.9500 . ?
C86 C87 1.506(5) . ?
C87 C88 1.525(5) . ?
C87 C89 1.541(5) . ?
C87 H87A 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.529(5) . ?
C90 C92 1.534(5) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
