# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2248551'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H75 Al Cl2 N4 Si2, C7 H8'
_chemical_formula_sum            'C54 H83 Al Cl2 N4 Si2'
_chemical_formula_weight         942.30

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   13.685(2)
_cell_length_b                   14.216(2)
_cell_length_c                   16.579(3)
_cell_angle_alpha                81.82(3)
_cell_angle_beta                 68.84(2)
_cell_angle_gamma                64.63(2)
_cell_volume                     2717.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.5175
_cell_measurement_theta_max      27.462

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90699
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.317
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12528
_reflns_number_gt                10567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.0966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12528
_refine_ls_number_parameters     685
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.65628(3) 0.04821(2) 0.03564(2) 0.01894(7) Uani 1 1 d . . . . .
Cl2 Cl 0.85261(2) -0.06535(2) 0.14596(2) 0.01730(7) Uani 1 1 d . . . . .
Si1 Si 0.42031(3) 0.30687(3) 0.30392(2) 0.01619(7) Uani 1 1 d . . . . .
Si2 Si 0.61012(3) 0.17433(2) 0.23505(2) 0.01267(7) Uani 1 1 d . . . . .
Al2 Al 0.67005(3) 0.00158(3) 0.16483(2) 0.01361(8) Uani 1 1 d . . . . .
C1 C 0.38376(10) 0.46881(9) 0.23708(8) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.34095(11) 0.57860(9) 0.20746(8) 0.0175(2) Uani 1 1 d . . . . .
C3 C 0.22459(11) 0.64362(10) 0.23673(9) 0.0211(3) Uani 1 1 d . . . . .
H3 H 0.171151 0.618059 0.275561 0.025 Uiso 1 1 calc R U . . .
C4 C 0.18640(12) 0.74633(10) 0.20908(9) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.106780 0.790416 0.228354 0.031 Uiso 1 1 calc R U . . .
C5 C 0.26424(14) 0.78405(10) 0.15365(9) 0.0288(3) Uani 1 1 d . . . . .
H5 H 0.238069 0.854282 0.135404 0.035 Uiso 1 1 calc R U . . .
C6 C 0.38021(13) 0.71986(11) 0.12463(9) 0.0274(3) Uani 1 1 d . . . . .
H6 H 0.433453 0.746153 0.086623 0.033 Uiso 1 1 calc R U . . .
C7 C 0.41889(12) 0.61697(10) 0.15100(8) 0.0213(3) Uani 1 1 d . . . . .
H7 H 0.498433 0.572799 0.130555 0.026 Uiso 1 1 calc R U . . .
N1 N 0.37353(8) 0.38762(7) 0.21474(7) 0.0150(2) Uani 1 1 d D . . . .
C8 C 0.31676(10) 0.37957(9) 0.15669(8) 0.0170(2) Uani 1 1 d D . . . .
C9 C 0.36579(11) 0.26369(10) 0.13609(9) 0.0226(3) Uani 1 1 d D . . . .
H9A H 0.328225 0.252813 0.100078 0.034 Uiso 1 1 calc R U . . .
H9B H 0.352084 0.225361 0.190057 0.034 Uiso 1 1 calc R U . . .
H9C H 0.448532 0.238471 0.104888 0.034 Uiso 1 1 calc R U . . .
C10 C 0.18687(11) 0.41854(11) 0.20318(10) 0.0255(3) Uani 1 1 d D . . . .
H10A H 0.151584 0.405601 0.166362 0.038 Uiso 1 1 calc R U . . .
H10B H 0.154233 0.493400 0.215162 0.038 Uiso 1 1 calc R U . . .
H10C H 0.171755 0.381520 0.257725 0.038 Uiso 1 1 calc R U . . .
C11 C 0.34223(14) 0.43915(11) 0.07301(9) 0.0282(3) Uani 1 1 d D . . . .
H11A H 0.314095 0.422799 0.032531 0.042 Uiso 1 1 calc R U . . .
H11B H 0.425256 0.418764 0.047051 0.042 Uiso 1 1 calc R U . . .
H11C H 0.303693 0.514108 0.085764 0.042 Uiso 1 1 calc R U . . .
N2 N 0.43761(9) 0.43171(8) 0.29588(7) 0.0193(2) Uani 1 1 d D . . . .
C12 C 0.45560(11) 0.48708(9) 0.35473(8) 0.0196(3) Uani 1 1 d D U . . .
C13 C 0.4548(7) 0.4174(3) 0.4350(3) 0.0377(13) Uani 0.451(7) 1 d D U P A 1
H13A H 0.507217 0.345159 0.416922 0.056 Uiso 0.451(7) 1 calc R U P A 1
H13B H 0.376923 0.421591 0.465537 0.056 Uiso 0.451(7) 1 calc R U P A 1
H13C H 0.479784 0.441169 0.473692 0.056 Uiso 0.451(7) 1 calc R U P A 1
C14 C 0.5691(3) 0.4897(5) 0.3093(3) 0.0380(13) Uani 0.451(7) 1 d D U P A 1
H14A H 0.566868 0.532299 0.257501 0.057 Uiso 0.451(7) 1 calc R U P A 1
H14B H 0.627139 0.418705 0.292444 0.057 Uiso 0.451(7) 1 calc R U P A 1
H14C H 0.588631 0.519779 0.347777 0.057 Uiso 0.451(7) 1 calc R U P A 1
C15 C 0.3611(4) 0.5946(3) 0.3834(3) 0.0235(9) Uani 0.451(7) 1 d D U P A 1
H15A H 0.372642 0.621612 0.428814 0.035 Uiso 0.451(7) 1 calc R U P A 1
H15B H 0.286403 0.590136 0.405931 0.035 Uiso 0.451(7) 1 calc R U P A 1
H15C H 0.363069 0.641444 0.333951 0.035 Uiso 0.451(7) 1 calc R U P A 1
C13B C 0.5218(4) 0.4040(2) 0.4068(2) 0.0285(8) Uani 0.549(7) 1 d D U P A 2
H13D H 0.595111 0.356610 0.367402 0.043 Uiso 0.549(7) 1 calc R U P A 2
H13E H 0.476651 0.364687 0.440001 0.043 Uiso 0.549(7) 1 calc R U P A 2
H13F H 0.536246 0.437332 0.446555 0.043 Uiso 0.549(7) 1 calc R U P A 2
C14B C 0.5300(5) 0.5494(4) 0.3067(3) 0.0400(10) Uani 0.549(7) 1 d D U P A 2
H14D H 0.601966 0.503397 0.265083 0.060 Uiso 0.549(7) 1 calc R U P A 2
H14E H 0.547051 0.576354 0.348932 0.060 Uiso 0.549(7) 1 calc R U P A 2
H14F H 0.487666 0.607666 0.276122 0.060 Uiso 0.549(7) 1 calc R U P A 2
C15B C 0.3421(3) 0.5610(4) 0.4146(3) 0.0379(11) Uani 0.549(7) 1 d D U P A 2
H15D H 0.355880 0.592272 0.456159 0.057 Uiso 0.549(7) 1 calc R U P A 2
H15E H 0.294938 0.522729 0.445780 0.057 Uiso 0.549(7) 1 calc R U P A 2
H15F H 0.301908 0.616024 0.380634 0.057 Uiso 0.549(7) 1 calc R U P A 2
C16 C 0.77033(10) 0.18433(9) 0.24226(8) 0.0153(2) Uani 1 1 d . . . . .
C17 C 0.88050(10) 0.18341(10) 0.24021(8) 0.0178(2) Uani 1 1 d . . . . .
C18 C 0.98379(11) 0.10673(10) 0.19166(9) 0.0210(3) Uani 1 1 d . . . . .
H18 H 0.983693 0.051572 0.165415 0.025 Uiso 1 1 calc R U . . .
C19 C 1.08709(11) 0.11125(11) 0.18178(10) 0.0255(3) Uani 1 1 d . . . . .
H19 H 1.157678 0.059354 0.148466 0.031 Uiso 1 1 calc R U . . .
C20 C 1.08690(12) 0.19168(11) 0.22064(10) 0.0270(3) Uani 1 1 d . . . . .
H20 H 1.157427 0.194931 0.213587 0.032 Uiso 1 1 calc R U . . .
C21 C 0.98423(12) 0.26717(11) 0.26965(10) 0.0257(3) Uani 1 1 d . . . . .
H21 H 0.984581 0.321797 0.296406 0.031 Uiso 1 1 calc R U . . .
C22 C 0.88101(11) 0.26329(10) 0.27979(9) 0.0222(3) Uani 1 1 d . . . . .
H22 H 0.810703 0.314985 0.313655 0.027 Uiso 1 1 calc R U . . .
N3 N 0.72798(8) 0.21403(8) 0.17739(6) 0.0147(2) Uani 1 1 d . . . . .
C23 C 0.76627(10) 0.25976(9) 0.09191(8) 0.0170(2) Uani 1 1 d . . . . .
C24 C 0.65942(11) 0.31111(10) 0.06507(9) 0.0212(3) Uani 1 1 d . . . . .
H24A H 0.678153 0.343173 0.008403 0.032 Uiso 1 1 calc R U . . .
H24B H 0.598845 0.364693 0.107944 0.032 Uiso 1 1 calc R U . . .
H24C H 0.632697 0.258406 0.061619 0.032 Uiso 1 1 calc R U . . .
C25 C 0.80564(12) 0.34319(11) 0.09801(9) 0.0255(3) Uani 1 1 d . . . . .
H25A H 0.877916 0.310376 0.110302 0.038 Uiso 1 1 calc R U . . .
H25B H 0.747006 0.392795 0.144602 0.038 Uiso 1 1 calc R U . . .
H25C H 0.817299 0.379996 0.043049 0.038 Uiso 1 1 calc R U . . .
C26 C 0.86141(11) 0.17554(10) 0.02567(8) 0.0223(3) Uani 1 1 d . . . . .
H26A H 0.878857 0.206630 -0.031568 0.033 Uiso 1 1 calc R U . . .
H26B H 0.835869 0.121407 0.023807 0.033 Uiso 1 1 calc R U . . .
H26C H 0.930454 0.144627 0.042344 0.033 Uiso 1 1 calc R U . . .
N4 N 0.69424(8) 0.15599(8) 0.30640(6) 0.0147(2) Uani 1 1 d . . . . .
C27 C 0.70465(11) 0.09895(10) 0.38728(8) 0.0184(3) Uani 1 1 d . . . . .
C28 C 0.59144(12) 0.08720(11) 0.43153(9) 0.0260(3) Uani 1 1 d . . . . .
H28A H 0.527984 0.156264 0.445359 0.039 Uiso 1 1 calc R U . . .
H28B H 0.593596 0.047934 0.484928 0.039 Uiso 1 1 calc R U . . .
H28C H 0.580115 0.049861 0.392683 0.039 Uiso 1 1 calc R U . . .
C29 C 0.80401(12) -0.00826(10) 0.36652(9) 0.0272(3) Uani 1 1 d . . . . .
H29A H 0.793053 -0.046688 0.328281 0.041 Uiso 1 1 calc R U . . .
H29B H 0.806480 -0.046680 0.420252 0.041 Uiso 1 1 calc R U . . .
H29C H 0.876355 -0.000294 0.337700 0.041 Uiso 1 1 calc R U . . .
C30 C 0.72096(13) 0.15922(11) 0.44738(9) 0.0268(3) Uani 1 1 d . . . . .
H30A H 0.793831 0.166403 0.419252 0.040 Uiso 1 1 calc R U . . .
H30B H 0.721913 0.121381 0.501527 0.040 Uiso 1 1 calc R U . . .
H30C H 0.657582 0.228437 0.459827 0.040 Uiso 1 1 calc R U . . .
C31 C 0.58940(10) -0.09661(9) 0.22167(8) 0.0144(2) Uani 1 1 d . . . . .
C32 C 0.66380(10) -0.17320(9) 0.15084(8) 0.0149(2) Uani 1 1 d . . . . .
H32 H 0.652569 -0.168015 0.096803 0.018 Uiso 1 1 calc R U . . .
C33 C 0.75145(10) -0.25313(9) 0.17208(8) 0.0147(2) Uani 1 1 d . . . . .
C34 C 0.73226(10) -0.23732(9) 0.26385(8) 0.0151(2) Uani 1 1 d . . . . .
C35 C 0.63740(10) -0.14565(9) 0.29055(8) 0.0148(2) Uani 1 1 d . . . . .
H35 H 0.606321 -0.117162 0.347315 0.018 Uiso 1 1 calc R U . . .
C36 C 0.45713(10) -0.05643(9) 0.24614(8) 0.0178(2) Uani 1 1 d . . . . .
C37 C 0.39378(11) 0.03141(10) 0.31416(9) 0.0219(3) Uani 1 1 d . . . . .
H37A H 0.412962 0.090841 0.290108 0.033 Uiso 1 1 calc R U . . .
H37B H 0.417070 0.006620 0.365361 0.033 Uiso 1 1 calc R U . . .
H37C H 0.310796 0.052918 0.330490 0.033 Uiso 1 1 calc R U . . .
C38 C 0.41887(11) -0.01804(10) 0.16686(9) 0.0237(3) Uani 1 1 d . . . . .
H38A H 0.442175 0.038440 0.139941 0.036 Uiso 1 1 calc R U . . .
H38B H 0.335174 0.007583 0.184793 0.036 Uiso 1 1 calc R U . . .
H38C H 0.454785 -0.075600 0.125148 0.036 Uiso 1 1 calc R U . . .
C39 C 0.42390(11) -0.14808(11) 0.28471(10) 0.0262(3) Uani 1 1 d . . . . .
H39A H 0.341533 -0.126203 0.297016 0.039 Uiso 1 1 calc R U . . .
H39B H 0.441619 -0.169830 0.338407 0.039 Uiso 1 1 calc R U . . .
H39C H 0.467398 -0.206500 0.243223 0.039 Uiso 1 1 calc R U . . .
C40 C 0.84499(11) -0.33729(9) 0.10445(8) 0.0187(3) Uani 1 1 d . . . . .
C41 C 0.85212(12) -0.29525(11) 0.01254(9) 0.0275(3) Uani 1 1 d . . . . .
H41A H 0.915118 -0.348002 -0.029984 0.041 Uiso 1 1 calc R U . . .
H41B H 0.866111 -0.232007 0.005630 0.041 Uiso 1 1 calc R U . . .
H41C H 0.779650 -0.278975 0.003493 0.041 Uiso 1 1 calc R U . . .
C42 C 0.81383(12) -0.43099(10) 0.11439(10) 0.0281(3) Uani 1 1 d . . . . .
H42A H 0.739927 -0.408705 0.105781 0.042 Uiso 1 1 calc R U . . .
H42B H 0.808282 -0.459410 0.172514 0.042 Uiso 1 1 calc R U . . .
H42C H 0.873401 -0.484661 0.071202 0.042 Uiso 1 1 calc R U . . .
C43 C 0.96575(11) -0.37311(10) 0.10876(9) 0.0231(3) Uani 1 1 d . . . . .
H43A H 1.021778 -0.421526 0.060647 0.035 Uiso 1 1 calc R U . . .
H43B H 0.968871 -0.408136 0.163704 0.035 Uiso 1 1 calc R U . . .
H43C H 0.983814 -0.312553 0.104679 0.035 Uiso 1 1 calc R U . . .
C44 C 0.79500(11) -0.30299(10) 0.32646(8) 0.0198(3) Uani 1 1 d . . . . .
C45 C 0.71893(12) -0.26506(12) 0.42020(9) 0.0296(3) Uani 1 1 d . . . . .
H45A H 0.706999 -0.193175 0.427023 0.044 Uiso 1 1 calc R U . . .
H45B H 0.756849 -0.309840 0.460238 0.044 Uiso 1 1 calc R U . . .
H45C H 0.644628 -0.268076 0.432898 0.044 Uiso 1 1 calc R U . . .
C46 C 0.90821(11) -0.29268(11) 0.31047(9) 0.0245(3) Uani 1 1 d . . . . .
H46A H 0.958929 -0.314303 0.250896 0.037 Uiso 1 1 calc R U . . .
H46B H 0.945887 -0.337139 0.350746 0.037 Uiso 1 1 calc R U . . .
H46C H 0.891742 -0.220046 0.319609 0.037 Uiso 1 1 calc R U . . .
C47 C 0.81794(12) -0.41871(10) 0.32457(10) 0.0272(3) Uani 1 1 d . . . . .
H47A H 0.872202 -0.449295 0.267848 0.041 Uiso 1 1 calc R U . . .
H47B H 0.745704 -0.424832 0.335055 0.041 Uiso 1 1 calc R U . . .
H47C H 0.850518 -0.455661 0.369617 0.041 Uiso 1 1 calc R U . . .
C1A C -0.0883(8) 1.1380(7) 0.5713(6) 0.0413(18) Uani 0.5 1 d D U P B -1
H1AA H -0.029541 1.156259 0.576741 0.062 Uiso 0.5 1 calc R U P B -1
H1AB H -0.139951 1.132325 0.629013 0.062 Uiso 0.5 1 calc R U P B -1
H1AC H -0.132386 1.192103 0.539041 0.062 Uiso 0.5 1 calc R U P B -1
C2A C -0.0318(2) 1.0361(3) 0.5241(2) 0.0295(6) Uani 0.5 1 d D U P B -1
C3A C 0.0339(7) 1.0257(5) 0.4383(5) 0.0319(13) Uani 0.5 1 d D U P B -1
H3A H 0.045694 1.084435 0.408971 0.038 Uiso 0.5 1 calc R U P B -1
C4A C 0.0834(3) 0.9334(3) 0.3928(2) 0.0371(7) Uani 0.5 1 d D U P B -1
H4A H 0.129182 0.928730 0.333511 0.045 Uiso 0.5 1 calc R U P B -1
C5A C 0.0657(7) 0.8470(7) 0.4349(6) 0.0413(17) Uani 0.5 1 d D U P B -1
H5A H 0.097539 0.783201 0.404318 0.050 Uiso 0.5 1 calc R U P B -1
C6A C 0.0013(3) 0.8557(3) 0.5211(2) 0.0459(9) Uani 0.5 1 d D U P B -1
H6A H -0.010191 0.796900 0.550451 0.055 Uiso 0.5 1 calc R U P B -1
C7A C -0.0474(7) 0.9492(5) 0.5665(5) 0.0316(13) Uani 0.5 1 d D U P B -1
H7A H -0.091140 0.953646 0.626295 0.038 Uiso 0.5 1 calc R U P B -1
C1B C -0.1271(2) 0.7242(2) 0.5680(2) 0.0281(6) Uani 0.5 1 d D U P C -1
H1BA H -0.093619 0.737445 0.606093 0.042 Uiso 0.5 1 calc R U P C -1
H1BB H -0.206146 0.733159 0.600856 0.042 Uiso 0.5 1 calc R U P C -1
H1BC H -0.126913 0.773463 0.520151 0.042 Uiso 0.5 1 calc R U P C -1
C2B C -0.0572(6) 0.6146(4) 0.5324(5) 0.0222(11) Uani 0.5 1 d D U P C -1
C3B C 0.0551(5) 0.5839(4) 0.4768(5) 0.0237(10) Uani 0.5 1 d D U P C -1
H3B H 0.089860 0.631966 0.463267 0.028 Uiso 0.5 1 calc R U P C -1
C4B C 0.1179(6) 0.4849(5) 0.4405(6) 0.0271(13) Uani 0.5 1 d D U P C -1
H4B H 0.194845 0.465821 0.402798 0.033 Uiso 0.5 1 calc R U P C -1
C5B C 0.0693(6) 0.4135(4) 0.4588(5) 0.0247(13) Uani 0.5 1 d D U P C -1
H5B H 0.112181 0.345450 0.433912 0.030 Uiso 0.5 1 calc R U P C -1
C6B C -0.0430(6) 0.4428(4) 0.5141(5) 0.0279(12) Uani 0.5 1 d D U P C -1
H6B H -0.077855 0.394748 0.527025 0.033 Uiso 0.5 1 calc R U P C -1
C7B C -0.1050(6) 0.5422(5) 0.5507(5) 0.0233(13) Uani 0.5 1 d D U P C -1
H7B H -0.181552 0.560914 0.589151 0.028 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 Al2 2.2005(7) . ?
Cl2 Al2 2.1745(7) . ?
Si1 N1 1.8667(12) . ?
Si1 N2 1.8691(11) . ?
Si1 C1 2.3379(14) . ?
Si1 Si2 2.4245(10) . ?
Si2 N3 1.8295(11) . ?
Si2 N4 1.8522(11) . ?
Si2 C16 2.3026(13) . ?
Si2 Al2 2.5413(9) . ?
Al2 C31 2.0613(13) . ?
C1 N1 1.3367(15) . ?
C1 N2 1.3456(16) . ?
C1 C2 1.4922(17) . ?
C2 C3 1.3906(18) . ?
C2 C7 1.3943(18) . ?
C3 C4 1.3942(18) . ?
C4 C5 1.382(2) . ?
C5 C6 1.384(2) . ?
C6 C7 1.3902(19) . ?
N1 C8 1.4799(15) . ?
C8 C9 1.5259(17) . ?
C8 C11 1.5274(18) . ?
C8 C10 1.5327(18) . ?
N2 C12 1.4799(16) . ?
C12 C14 1.476(4) . ?
C12 C15B 1.513(4) . ?
C12 C15 1.518(4) . ?
C12 C13B 1.523(3) . ?
C12 C13 1.542(4) . ?
C12 C14B 1.563(3) . ?
C16 N3 1.3348(16) . ?
C16 N4 1.3474(16) . ?
C16 C17 1.4902(16) . ?
C17 C22 1.3936(18) . ?
C17 C18 1.3936(18) . ?
C18 C19 1.3918(18) . ?
C19 C20 1.389(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.3855(18) . ?
N3 C23 1.4830(16) . ?
C23 C25 1.5259(17) . ?
C23 C24 1.5271(18) . ?
C23 C26 1.5300(18) . ?
N4 C27 1.4851(16) . ?
C27 C29 1.5251(18) . ?
C27 C28 1.5272(18) . ?
C27 C30 1.5310(18) . ?
C31 C35 1.4643(17) . ?
C31 C32 1.4670(17) . ?
C31 C36 1.5547(16) . ?
C32 C33 1.3701(17) . ?
C33 C34 1.4806(17) . ?
C33 C40 1.5363(18) . ?
C34 C35 1.3708(17) . ?
C34 C44 1.5385(17) . ?
C36 C38 1.5320(18) . ?
C36 C37 1.5329(18) . ?
C36 C39 1.5408(18) . ?
C40 C43 1.5327(18) . ?
C40 C42 1.5352(18) . ?
C40 C41 1.5403(19) . ?
C44 C47 1.5397(18) . ?
C44 C46 1.5424(19) . ?
C44 C45 1.5425(19) . ?
C1A C2A 1.494(8) . ?
C2A C3A 1.371(7) . ?
C2A C7A 1.391(6) . ?
C3A C4A 1.378(7) . ?
C4A C5A 1.394(8) . ?
C5A C6A 1.373(9) . ?
C6A C7A 1.393(7) . ?
C1B C2B 1.506(7) . ?
C2B C3B 1.385(7) . ?
C2B C7B 1.387(5) . ?
C3B C4B 1.383(7) . ?
C4B C5B 1.382(5) . ?
C5B C6B 1.386(7) . ?
C6B C7B 1.389(7) . ?

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 Si1 N2 69.50(5) . . ?
N1 Si1 C1 34.84(5) . . ?
N2 Si1 C1 35.12(4) . . ?
N1 Si1 Si2 106.11(4) . . ?
N2 Si1 Si2 106.24(4) . . ?
C1 Si1 Si2 114.11(4) . . ?
N3 Si2 N4 71.08(5) . . ?
N3 Si2 C16 35.40(5) . . ?
N4 Si2 C16 35.81(4) . . ?
N3 Si2 Si1 118.96(4) . . ?
N4 Si2 Si1 106.45(4) . . ?
C16 Si2 Si1 120.49(4) . . ?
N3 Si2 Al2 104.57(4) . . ?
N4 Si2 Al2 109.87(4) . . ?
C16 Si2 Al2 108.93(4) . . ?
Si1 Si2 Al2 130.15(3) . . ?
C31 Al2 Cl2 114.51(4) . . ?
C31 Al2 Cl1 111.10(4) . . ?
Cl2 Al2 Cl1 105.70(3) . . ?
C31 Al2 Si2 121.55(4) . . ?
Cl2 Al2 Si2 99.49(3) . . ?
Cl1 Al2 Si2 102.66(3) . . ?
N1 C1 N2 105.09(10) . . ?
N1 C1 C2 128.44(11) . . ?
N2 C1 C2 126.42(11) . . ?
N1 C1 Si1 52.93(6) . . ?
N2 C1 Si1 53.04(6) . . ?
C2 C1 Si1 169.87(9) . . ?
C3 C2 C7 119.64(12) . . ?
C3 C2 C1 120.82(11) . . ?
C7 C2 C1 119.52(11) . . ?
C2 C3 C4 119.97(13) . . ?
C5 C4 C3 120.06(13) . . ?
C4 C5 C6 120.23(13) . . ?
C5 C6 C7 120.10(13) . . ?
C6 C7 C2 119.99(13) . . ?
C1 N1 C8 131.28(10) . . ?
C1 N1 Si1 92.23(8) . . ?
C8 N1 Si1 134.67(8) . . ?
N1 C8 C9 105.55(10) . . ?
N1 C8 C11 111.90(10) . . ?
C9 C8 C11 109.68(11) . . ?
N1 C8 C10 110.43(10) . . ?
C9 C8 C10 108.86(11) . . ?
C11 C8 C10 110.28(11) . . ?
C1 N2 C12 130.46(10) . . ?
C1 N2 Si1 91.84(8) . . ?
C12 N2 Si1 133.25(9) . . ?
C14 C12 N2 106.09(18) . . ?
N2 C12 C15B 110.90(18) . . ?
C14 C12 C15 112.5(3) . . ?
N2 C12 C15 114.32(19) . . ?
N2 C12 C13B 106.65(14) . . ?
C15B C12 C13B 110.2(2) . . ?
C14 C12 C13 112.0(3) . . ?
N2 C12 C13 103.55(16) . . ?
C15 C12 C13 108.1(2) . . ?
N2 C12 C14B 113.73(17) . . ?
C15B C12 C14B 108.6(2) . . ?
C13B C12 C14B 106.7(2) . . ?
N3 C16 N4 105.86(10) . . ?
N3 C16 C17 125.14(11) . . ?
N4 C16 C17 129.00(11) . . ?
N3 C16 Si2 52.57(6) . . ?
N4 C16 Si2 53.55(6) . . ?
C17 C16 Si2 174.63(9) . . ?
C22 C17 C18 119.99(12) . . ?
C22 C17 C16 120.60(11) . . ?
C18 C17 C16 119.16(11) . . ?
C19 C18 C17 119.75(12) . . ?
C20 C19 C18 119.95(13) . . ?
C21 C20 C19 120.21(12) . . ?
C20 C21 C22 120.21(13) . . ?
C21 C22 C17 119.88(13) . . ?
C16 N3 C23 132.48(10) . . ?
C16 N3 Si2 92.03(8) . . ?
C23 N3 Si2 135.48(8) . . ?
N3 C23 C25 111.80(11) . . ?
N3 C23 C24 104.61(10) . . ?
C25 C23 C24 108.68(11) . . ?
N3 C23 C26 111.19(10) . . ?
C25 C23 C26 110.38(11) . . ?
C24 C23 C26 110.01(11) . . ?
C16 N4 C27 130.25(10) . . ?
C16 N4 Si2 90.64(8) . . ?
C27 N4 Si2 135.96(8) . . ?
N4 C27 C29 110.47(11) . . ?
N4 C27 C28 105.29(10) . . ?
C29 C27 C28 109.79(11) . . ?
N4 C27 C30 112.10(10) . . ?
C29 C27 C30 109.73(11) . . ?
C28 C27 C30 109.36(11) . . ?
C35 C31 C32 101.90(10) . . ?
C35 C31 C36 116.62(10) . . ?
C32 C31 C36 118.54(10) . . ?
C35 C31 Al2 103.59(8) . . ?
C32 C31 Al2 91.84(8) . . ?
C36 C31 Al2 120.24(8) . . ?
C33 C32 C31 111.79(11) . . ?
C32 C33 C34 107.19(11) . . ?
C32 C33 C40 120.25(11) . . ?
C34 C33 C40 132.56(11) . . ?
C35 C34 C33 106.52(11) . . ?
C35 C34 C44 121.07(11) . . ?
C33 C34 C44 132.39(11) . . ?
C34 C35 C31 112.36(11) . . ?
C38 C36 C37 109.33(10) . . ?
C38 C36 C39 108.24(11) . . ?
C37 C36 C39 108.56(11) . . ?
C38 C36 C31 111.73(11) . . ?
C37 C36 C31 111.14(10) . . ?
C39 C36 C31 107.74(10) . . ?
C43 C40 C42 109.96(11) . . ?
C43 C40 C33 113.83(10) . . ?
C42 C40 C33 109.42(10) . . ?
C43 C40 C41 105.73(11) . . ?
C42 C40 C41 107.48(11) . . ?
C33 C40 C41 110.19(10) . . ?
C34 C44 C47 112.62(11) . . ?
C34 C44 C46 112.49(11) . . ?
C47 C44 C46 109.81(11) . . ?
C34 C44 C45 109.59(10) . . ?
C47 C44 C45 105.50(12) . . ?
C46 C44 C45 106.41(11) . . ?
C3A C2A C7A 118.1(5) . . ?
C3A C2A C1A 121.6(5) . . ?
C7A C2A C1A 120.3(5) . . ?
C2A C3A C4A 122.5(5) . . ?
C3A C4A C5A 119.3(5) . . ?
C6A C5A C4A 118.9(6) . . ?
C5A C6A C7A 121.2(5) . . ?
C2A C7A C6A 119.9(5) . . ?
C3B C2B C7B 117.5(5) . . ?
C3B C2B C1B 121.3(4) . . ?
C7B C2B C1B 121.1(5) . . ?
C4B C3B C2B 121.6(5) . . ?
C5B C4B C3B 120.4(5) . . ?
C4B C5B C6B 118.9(5) . . ?
C5B C6B C7B 120.2(4) . . ?
C2B C7B C6B 121.4(5) . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2248552'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H75 Al I2 N4 Si2, 2(C7 H8)'
_chemical_formula_sum            'C61 H91 Al I2 N4 Si2'
_chemical_formula_weight         1217.33

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   12.844(2)
_cell_length_b                   14.573(2)
_cell_length_c                   18.054(3)
_cell_angle_alpha                74.93(2)
_cell_angle_beta                 88.59(3)
_cell_angle_gamma                72.68(2)
_cell_volume                     3110.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      2.3405
_cell_measurement_theta_max      28.865

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3893
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143545
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16776
_reflns_number_gt                14209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.38A'
_computing_data_reduction        'Bruker SAINT V8.38A'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+1.7414P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16776
_refine_ls_number_parameters     654
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
I1 I 0.73261(2) 0.50726(2) 0.43363(2) 0.02256(3) Uani 1 1 d . . . . .
I2 I 0.73158(2) 0.57679(2) 0.20072(2) 0.01839(3) Uani 1 1 d . . . . .
Si1 Si 0.50105(4) 0.89531(3) 0.38286(3) 0.01435(9) Uani 1 1 d . . . . .
Si2 Si 0.56424(3) 0.77884(3) 0.30391(3) 0.01189(9) Uani 1 1 d . . . . .
Al1 Al 0.74990(4) 0.64727(4) 0.31487(3) 0.01359(10) Uani 1 1 d . . . . .
N1 N 0.46472(11) 0.81900(10) 0.47400(8) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.35001(11) 0.91895(10) 0.38374(8) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.35768(13) 0.86495(12) 0.45735(9) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.26542(13) 0.85990(12) 0.50819(9) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.22156(14) 0.78145(13) 0.51665(10) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.253626 0.729559 0.492785 0.023 Uiso 1 1 calc R U . . .
C4 C 0.13118(15) 0.77878(14) 0.55983(11) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.101895 0.724749 0.565998 0.027 Uiso 1 1 calc R U . . .
C5 C 0.08356(15) 0.85511(14) 0.59400(11) 0.0241(4) Uani 1 1 d . . . . .
H5 H 0.020485 0.854165 0.622435 0.029 Uiso 1 1 calc R U . . .
C6 C 0.12777(15) 0.93272(14) 0.58677(11) 0.0223(4) Uani 1 1 d . . . . .
H6 H 0.095428 0.984491 0.610699 0.027 Uiso 1 1 calc R U . . .
C7 C 0.21931(14) 0.93493(13) 0.54457(10) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.250463 0.987429 0.540498 0.023 Uiso 1 1 calc R U . . .
C8 C 0.52343(14) 0.75804(13) 0.54841(10) 0.0181(3) Uani 1 1 d . . . . .
C9 C 0.50163(16) 0.65744(14) 0.57197(12) 0.0278(4) Uani 1 1 d . . . . .
H9A H 0.545413 0.616278 0.619220 0.042 Uiso 1 1 calc R U . . .
H9B H 0.521531 0.623773 0.530919 0.042 Uiso 1 1 calc R U . . .
H9C H 0.423941 0.667579 0.580918 0.042 Uiso 1 1 calc R U . . .
C10 C 0.64441(14) 0.74285(15) 0.53432(10) 0.0229(4) Uani 1 1 d . . . . .
H10A H 0.688462 0.700645 0.581202 0.034 Uiso 1 1 calc R U . . .
H10B H 0.658292 0.807616 0.520228 0.034 Uiso 1 1 calc R U . . .
H10C H 0.664105 0.710541 0.492498 0.034 Uiso 1 1 calc R U . . .
C11 C 0.49182(16) 0.81309(16) 0.61124(11) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.539878 0.776187 0.657447 0.040 Uiso 1 1 calc R U . . .
H11B H 0.415870 0.818147 0.623421 0.040 Uiso 1 1 calc R U . . .
H11C H 0.499508 0.880096 0.593020 0.040 Uiso 1 1 calc R U . . .
C12 C 0.25683(13) 0.99866(13) 0.33796(10) 0.0175(3) Uani 1 1 d . . . . .
C13 C 0.29193(15) 1.01479(15) 0.25546(10) 0.0257(4) Uani 1 1 d . . . . .
H13A H 0.233702 1.067166 0.221302 0.039 Uiso 1 1 calc R U . . .
H13B H 0.306057 0.952663 0.240064 0.039 Uiso 1 1 calc R U . . .
H13C H 0.358610 1.034894 0.251995 0.039 Uiso 1 1 calc R U . . .
C14 C 0.23879(16) 1.09508(14) 0.36184(12) 0.0260(4) Uani 1 1 d . . . . .
H14A H 0.184385 1.149463 0.326029 0.039 Uiso 1 1 calc R U . . .
H14B H 0.307817 1.111038 0.360930 0.039 Uiso 1 1 calc R U . . .
H14C H 0.212589 1.086647 0.413889 0.039 Uiso 1 1 calc R U . . .
C15 C 0.15195(14) 0.96900(15) 0.34339(11) 0.0238(4) Uani 1 1 d . . . . .
H15A H 0.096661 1.018304 0.305107 0.036 Uiso 1 1 calc R U . . .
H15B H 0.124936 0.966319 0.394913 0.036 Uiso 1 1 calc R U . . .
H15C H 0.166901 0.903319 0.333644 0.036 Uiso 1 1 calc R U . . .
N3 N 0.46210(11) 0.74049(10) 0.25987(8) 0.0132(3) Uani 1 1 d . . . . .
N4 N 0.53316(11) 0.85327(10) 0.20274(8) 0.0137(3) Uani 1 1 d . . . . .
C16 C 0.46606(13) 0.80255(12) 0.19122(9) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.40956(13) 0.81103(13) 0.11719(9) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.30856(14) 0.88246(14) 0.09192(10) 0.0214(4) Uani 1 1 d . . . . .
H18 H 0.275824 0.928112 0.121132 0.026 Uiso 1 1 calc R U . . .
C19 C 0.25583(15) 0.88689(15) 0.02411(11) 0.0245(4) Uani 1 1 d . . . . .
H19 H 0.186842 0.935129 0.007348 0.029 Uiso 1 1 calc R U . . .
C20 C 0.30380(16) 0.82107(15) -0.01898(10) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.267253 0.823716 -0.064954 0.029 Uiso 1 1 calc R U . . .
C21 C 0.40467(16) 0.75157(15) 0.00473(10) 0.0238(4) Uani 1 1 d . . . . .
H21 H 0.438193 0.707560 -0.025574 0.029 Uiso 1 1 calc R U . . .
C22 C 0.45746(14) 0.74596(13) 0.07332(10) 0.0194(3) Uani 1 1 d . . . . .
H22 H 0.526324 0.697443 0.089919 0.023 Uiso 1 1 calc R U . . .
C23 C 0.39499(13) 0.67167(13) 0.28529(10) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.27503(15) 0.72516(15) 0.26008(14) 0.0333(5) Uani 1 1 d . . . . .
H24A H 0.231398 0.680463 0.281048 0.050 Uiso 1 1 calc R U . . .
H24B H 0.266433 0.744623 0.203854 0.050 Uiso 1 1 calc R U . . .
H24C H 0.250149 0.784788 0.279148 0.050 Uiso 1 1 calc R U . . .
C25 C 0.43563(16) 0.58044(14) 0.25423(12) 0.0256(4) Uani 1 1 d . . . . .
H25A H 0.391753 0.535371 0.273238 0.038 Uiso 1 1 calc R U . . .
H25B H 0.512374 0.545882 0.271495 0.038 Uiso 1 1 calc R U . . .
H25C H 0.428930 0.601308 0.197948 0.038 Uiso 1 1 calc R U . . .
C26 C 0.40793(18) 0.64056(17) 0.37256(11) 0.0307(5) Uani 1 1 d . . . . .
H26A H 0.364932 0.595113 0.392988 0.046 Uiso 1 1 calc R U . . .
H26B H 0.382069 0.699762 0.392071 0.046 Uiso 1 1 calc R U . . .
H26C H 0.485118 0.606761 0.388858 0.046 Uiso 1 1 calc R U . . .
C27 C 0.57805(13) 0.92414(12) 0.14679(9) 0.0153(3) Uani 1 1 d . . . . .
C28 C 0.48704(14) 1.01177(13) 0.09847(10) 0.0201(4) Uani 1 1 d . . . . .
H28A H 0.518767 1.061337 0.067062 0.030 Uiso 1 1 calc R U . . .
H28B H 0.435457 1.042299 0.132481 0.030 Uiso 1 1 calc R U . . .
H28C H 0.448584 0.987799 0.064917 0.030 Uiso 1 1 calc R U . . .
C29 C 0.65521(14) 0.87047(13) 0.09516(10) 0.0193(4) Uani 1 1 d . . . . .
H29A H 0.687215 0.917384 0.060484 0.029 Uiso 1 1 calc R U . . .
H29B H 0.614361 0.844320 0.064904 0.029 Uiso 1 1 calc R U . . .
H29C H 0.713551 0.815287 0.126986 0.029 Uiso 1 1 calc R U . . .
C30 C 0.64168(15) 0.96375(14) 0.19488(10) 0.0216(4) Uani 1 1 d . . . . .
H30A H 0.676403 1.008840 0.160775 0.032 Uiso 1 1 calc R U . . .
H30B H 0.697899 0.907865 0.228019 0.032 Uiso 1 1 calc R U . . .
H30C H 0.591571 0.999975 0.226714 0.032 Uiso 1 1 calc R U . . .
C31 C 0.89758(13) 0.67670(12) 0.31898(9) 0.0142(3) Uani 1 1 d . . . . .
C32 C 0.96594(13) 0.57411(13) 0.32420(10) 0.0171(3) Uani 1 1 d . . . . .
H32 H 0.979448 0.521422 0.370072 0.020 Uiso 1 1 calc R U . . .
C33 C 1.00777(13) 0.56318(13) 0.25565(10) 0.0174(3) Uani 1 1 d . . . . .
C34 C 0.97524(13) 0.66390(13) 0.20067(10) 0.0157(3) Uani 1 1 d . . . . .
C35 C 0.91087(13) 0.72740(13) 0.23907(9) 0.0150(3) Uani 1 1 d . . . . .
H35 H 0.878302 0.796667 0.216615 0.018 Uiso 1 1 calc R U . . .
C36 C 0.91862(13) 0.72629(13) 0.38166(10) 0.0166(3) Uani 1 1 d . . . . .
C37 C 1.03110(15) 0.74402(16) 0.37044(11) 0.0245(4) Uani 1 1 d . . . . .
H37A H 1.046500 0.773712 0.410178 0.037 Uiso 1 1 calc R U . . .
H37B H 1.030717 0.789293 0.319628 0.037 Uiso 1 1 calc R U . . .
H37C H 1.087613 0.680330 0.374382 0.037 Uiso 1 1 calc R U . . .
C38 C 0.92180(15) 0.65957(14) 0.46331(10) 0.0218(4) Uani 1 1 d . . . . .
H38A H 0.933229 0.694339 0.500679 0.033 Uiso 1 1 calc R U . . .
H38B H 0.981773 0.597469 0.469782 0.033 Uiso 1 1 calc R U . . .
H38C H 0.852419 0.644285 0.471625 0.033 Uiso 1 1 calc R U . . .
C39 C 0.83262(15) 0.82680(14) 0.37504(11) 0.0214(4) Uani 1 1 d . . . . .
H39A H 0.848372 0.855669 0.415204 0.032 Uiso 1 1 calc R U . . .
H39B H 0.760173 0.817355 0.381197 0.032 Uiso 1 1 calc R U . . .
H39C H 0.834135 0.871867 0.324460 0.032 Uiso 1 1 calc R U . . .
C40 C 1.07597(15) 0.45949(14) 0.24824(11) 0.0242(4) Uani 1 1 d . . . . .
C41 C 1.0471(2) 0.37868(15) 0.31147(14) 0.0410(6) Uani 1 1 d . . . . .
H41A H 1.084901 0.312868 0.304028 0.061 Uiso 1 1 calc R U . . .
H41B H 0.967993 0.389850 0.308757 0.061 Uiso 1 1 calc R U . . .
H41C H 1.069920 0.381869 0.361900 0.061 Uiso 1 1 calc R U . . .
C42 C 1.19858(16) 0.44640(17) 0.26063(13) 0.0359(5) Uani 1 1 d . . . . .
H42A H 1.241475 0.378785 0.259625 0.054 Uiso 1 1 calc R U . . .
H42B H 1.211867 0.457147 0.310478 0.054 Uiso 1 1 calc R U . . .
H42C H 1.220228 0.494963 0.219646 0.054 Uiso 1 1 calc R U . . .
C43 C 1.05445(16) 0.43738(15) 0.17235(12) 0.0275(4) Uani 1 1 d . . . . .
H43A H 1.094711 0.367998 0.174526 0.041 Uiso 1 1 calc R U . . .
H43B H 1.078819 0.481957 0.129770 0.041 Uiso 1 1 calc R U . . .
H43C H 0.976080 0.448093 0.164318 0.041 Uiso 1 1 calc R U . . .
C44 C 1.00291(14) 0.70056(13) 0.11693(10) 0.0191(3) Uani 1 1 d . . . . .
C45 C 1.12453(15) 0.65878(16) 0.10365(12) 0.0270(4) Uani 1 1 d . . . . .
H45A H 1.139782 0.692842 0.052072 0.041 Uiso 1 1 calc R U . . .
H45B H 1.142499 0.587183 0.108369 0.041 Uiso 1 1 calc R U . . .
H45C H 1.168914 0.669641 0.142030 0.041 Uiso 1 1 calc R U . . .
C46 C 0.93245(15) 0.67744(14) 0.06028(10) 0.0228(4) Uani 1 1 d . . . . .
H46A H 0.955977 0.697277 0.008045 0.034 Uiso 1 1 calc R U . . .
H46B H 0.855525 0.714555 0.062326 0.034 Uiso 1 1 calc R U . . .
H46C H 0.941117 0.605827 0.074512 0.034 Uiso 1 1 calc R U . . .
C47 C 0.97893(16) 0.81469(14) 0.09488(11) 0.0251(4) Uani 1 1 d . . . . .
H47A H 0.999137 0.837277 0.042067 0.038 Uiso 1 1 calc R U . . .
H47B H 1.021525 0.832904 0.129914 0.038 Uiso 1 1 calc R U . . .
H47C H 0.900891 0.846456 0.098656 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3001(2) 0.53860(17) -0.03103(14) 0.0408(5) Uani 1 1 d . . . . .
H48A H 0.306549 0.597233 -0.016786 0.061 Uiso 1 1 calc R U . . .
H48B H 0.223610 0.549011 -0.045551 0.061 Uiso 1 1 calc R U . . .
H48C H 0.345080 0.528425 -0.074555 0.061 Uiso 1 1 calc R U . . .
C49 C 0.33864(16) 0.44819(16) 0.03625(12) 0.0293(4) Uani 1 1 d . . . . .
C50 C 0.30504(17) 0.36495(16) 0.04064(13) 0.0332(5) Uani 1 1 d . . . . .
H50 H 0.256696 0.365908 0.001264 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3407(2) 0.28069(18) 0.10131(14) 0.0420(6) Uani 1 1 d . . . . .
H51 H 0.316859 0.224344 0.103365 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4109(2) 0.2782(2) 0.15894(14) 0.0509(7) Uani 1 1 d . . . . .
H52 H 0.435958 0.220175 0.200525 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4443(2) 0.3604(2) 0.15576(14) 0.0521(7) Uani 1 1 d . . . . .
H53 H 0.492129 0.359209 0.195555 0.063 Uiso 1 1 calc R U . . .
C54 C 0.40858(19) 0.4452(2) 0.09463(14) 0.0405(6) Uani 1 1 d . . . . .
H54 H 0.432329 0.501472 0.092896 0.049 Uiso 1 1 calc R U . . .
C55 C 0.2405(3) 0.7262(2) 0.76636(18) 0.0698(9) Uani 1 1 d . U . . .
H55A H 0.270075 0.759764 0.720209 0.105 Uiso 1 1 calc R U . . .
H55B H 0.206870 0.679640 0.753694 0.105 Uiso 1 1 calc R U . . .
H55C H 0.299720 0.689537 0.805936 0.105 Uiso 1 1 calc R U . . .
C56 C 0.1562(2) 0.80236(17) 0.79583(13) 0.0438(6) Uani 1 1 d . U . . .
C57 C 0.0689(3) 0.7805(2) 0.83753(15) 0.0562(8) Uani 1 1 d . U . . .
H57 H 0.061214 0.715743 0.846587 0.067 Uiso 1 1 calc R U . . .
C58 C -0.0064(2) 0.8518(2) 0.86579(15) 0.0571(8) Uani 1 1 d . U . . .
H58 H -0.065039 0.835306 0.893562 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0031(2) 0.9456(2) 0.85395(13) 0.0455(6) Uani 1 1 d . U . . .
H59 H -0.047518 0.994085 0.874100 0.055 Uiso 1 1 calc R U . . .
C60 C 0.08760(19) 0.96822(18) 0.81224(12) 0.0356(5) Uani 1 1 d . U . . .
H60 H 0.094334 1.033366 0.802997 0.043 Uiso 1 1 calc R U . . .
C61 C 0.16204(19) 0.89873(17) 0.78384(12) 0.0348(5) Uani 1 1 d . U . . .
H61 H 0.219199 0.916870 0.755175 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
I1 Al1 2.6040(8) . ?
I2 Al1 2.5740(7) . ?
Si1 N1 1.8659(15) . ?
Si1 N2 1.8669(15) . ?
Si1 C1 2.3343(18) . ?
Si1 Si2 2.4399(8) . ?
Si2 N3 1.8396(14) . ?
Si2 N4 1.8492(15) . ?
Si2 C16 2.3130(18) . ?
Si2 Al1 2.5505(9) . ?
Al1 C31 2.0725(17) . ?
N1 C1 1.340(2) . ?
N1 C8 1.481(2) . ?
N2 C1 1.346(2) . ?
N2 C12 1.479(2) . ?
C1 C2 1.488(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.388(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.389(2) . ?
C8 C9 1.524(3) . ?
C8 C10 1.527(2) . ?
C8 C11 1.534(2) . ?
C12 C13 1.525(2) . ?
C12 C15 1.526(2) . ?
C12 C14 1.527(2) . ?
N3 C16 1.341(2) . ?
N3 C23 1.488(2) . ?
N4 C16 1.342(2) . ?
N4 C27 1.484(2) . ?
C16 C17 1.496(2) . ?
C17 C22 1.387(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.385(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.398(2) . ?
C23 C26 1.521(2) . ?
C23 C25 1.521(2) . ?
C23 C24 1.524(2) . ?
C27 C30 1.527(2) . ?
C27 C29 1.528(2) . ?
C27 C28 1.530(2) . ?
C31 C32 1.471(2) . ?
C31 C35 1.471(2) . ?
C31 C36 1.560(2) . ?
C32 C33 1.366(2) . ?
C33 C34 1.487(2) . ?
C33 C40 1.543(2) . ?
C34 C35 1.368(2) . ?
C34 C44 1.538(2) . ?
C36 C39 1.527(2) . ?
C36 C38 1.534(2) . ?
C36 C37 1.541(2) . ?
C40 C43 1.536(3) . ?
C40 C41 1.539(3) . ?
C40 C42 1.544(3) . ?
C44 C45 1.536(2) . ?
C44 C47 1.542(3) . ?
C44 C46 1.544(2) . ?
C48 C49 1.505(3) . ?
C49 C54 1.385(3) . ?
C49 C50 1.387(3) . ?
C50 C51 1.381(3) . ?
C51 C52 1.380(4) . ?
C52 C53 1.375(4) . ?
C53 C54 1.391(4) . ?
C55 C56 1.500(4) . ?
C56 C61 1.389(3) . ?
C56 C57 1.404(4) . ?
C57 C58 1.388(4) . ?
C58 C59 1.370(4) . ?
C59 C60 1.377(3) . ?
C60 C61 1.368(3) . ?

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 Si1 N2 69.73(7) . . ?
N1 Si1 C1 35.02(6) . . ?
N2 Si1 C1 35.19(6) . . ?
N1 Si1 Si2 104.43(5) . . ?
N2 Si1 Si2 105.07(5) . . ?
C1 Si1 Si2 112.45(5) . . ?
N3 Si2 N4 70.77(7) . . ?
N3 Si2 C16 35.41(6) . . ?
N4 Si2 C16 35.45(6) . . ?
N3 Si2 Si1 118.37(5) . . ?
N4 Si2 Si1 106.53(5) . . ?
C16 Si2 Si1 119.56(5) . . ?
N3 Si2 Al1 109.26(5) . . ?
N4 Si2 Al1 109.03(6) . . ?
C16 Si2 Al1 111.90(5) . . ?
Si1 Si2 Al1 127.44(3) . . ?
C31 Al1 Si2 123.74(5) . . ?
C31 Al1 I2 111.97(5) . . ?
Si2 Al1 I2 101.05(3) . . ?
C31 Al1 I1 111.96(6) . . ?
Si2 Al1 I1 102.49(3) . . ?
I2 Al1 I1 103.28(2) . . ?
C1 N1 C8 129.75(14) . . ?
C1 N1 Si1 91.96(11) . . ?
C8 N1 Si1 135.38(11) . . ?
C1 N2 C12 130.27(14) . . ?
C1 N2 Si1 91.73(11) . . ?
C12 N2 Si1 133.06(12) . . ?
N1 C1 N2 105.20(14) . . ?
N1 C1 C2 128.47(15) . . ?
N2 C1 C2 126.33(15) . . ?
N1 C1 Si1 53.02(8) . . ?
N2 C1 Si1 53.07(8) . . ?
C2 C1 Si1 171.17(12) . . ?
C3 C2 C7 119.67(16) . . ?
C3 C2 C1 119.34(15) . . ?
C7 C2 C1 120.93(15) . . ?
C4 C3 C2 120.21(16) . . ?
C3 C4 C5 119.93(17) . . ?
C6 C5 C4 120.17(17) . . ?
C5 C6 C7 120.10(17) . . ?
C6 C7 C2 119.88(17) . . ?
N1 C8 C9 110.65(14) . . ?
N1 C8 C10 105.23(14) . . ?
C9 C8 C10 109.78(15) . . ?
N1 C8 C11 111.12(14) . . ?
C9 C8 C11 110.67(16) . . ?
C10 C8 C11 109.23(15) . . ?
N2 C12 C13 104.67(13) . . ?
N2 C12 C15 112.52(14) . . ?
C13 C12 C15 109.68(15) . . ?
N2 C12 C14 110.56(14) . . ?
C13 C12 C14 108.76(16) . . ?
C15 C12 C14 110.46(15) . . ?
C16 N3 C23 130.98(14) . . ?
C16 N3 Si2 91.95(10) . . ?
C23 N3 Si2 137.05(11) . . ?
C16 N4 C27 130.20(14) . . ?
C16 N4 Si2 91.50(10) . . ?
C27 N4 Si2 137.00(11) . . ?
N3 C16 N4 105.55(14) . . ?
N3 C16 C17 126.91(15) . . ?
N4 C16 C17 127.52(15) . . ?
N3 C16 Si2 52.65(8) . . ?
N4 C16 Si2 53.06(8) . . ?
C17 C16 Si2 175.45(12) . . ?
C22 C17 C18 119.36(16) . . ?
C22 C17 C16 119.46(15) . . ?
C18 C17 C16 121.17(15) . . ?
C19 C18 C17 120.18(17) . . ?
C20 C19 C18 120.06(17) . . ?
C21 C20 C19 120.15(17) . . ?
C20 C21 C22 120.03(18) . . ?
C17 C22 C21 120.19(17) . . ?
N3 C23 C26 105.50(13) . . ?
N3 C23 C25 111.14(14) . . ?
C26 C23 C25 109.99(16) . . ?
N3 C23 C24 110.68(14) . . ?
C26 C23 C24 109.36(16) . . ?
C25 C23 C24 110.06(16) . . ?
N4 C27 C30 105.73(13) . . ?
N4 C27 C29 110.47(14) . . ?
C30 C27 C29 109.66(14) . . ?
N4 C27 C28 111.52(13) . . ?
C30 C27 C28 108.76(14) . . ?
C29 C27 C28 110.58(14) . . ?
C32 C31 C35 101.33(14) . . ?
C32 C31 C36 117.66(14) . . ?
C35 C31 C36 116.24(14) . . ?
C32 C31 Al1 95.40(11) . . ?
C35 C31 Al1 104.41(11) . . ?
C36 C31 Al1 118.51(11) . . ?
C33 C32 C31 112.36(15) . . ?
C32 C33 C34 106.98(15) . . ?
C32 C33 C40 120.11(16) . . ?
C34 C33 C40 132.90(16) . . ?
C35 C34 C33 106.51(15) . . ?
C35 C34 C44 121.93(15) . . ?
C33 C34 C44 131.56(15) . . ?
C34 C35 C31 112.63(15) . . ?
C39 C36 C38 108.83(15) . . ?
C39 C36 C37 108.12(15) . . ?
C38 C36 C37 107.30(14) . . ?
C39 C36 C31 111.73(14) . . ?
C38 C36 C31 112.32(14) . . ?
C37 C36 C31 108.35(14) . . ?
C43 C40 C41 105.24(17) . . ?
C43 C40 C33 114.67(16) . . ?
C41 C40 C33 109.18(15) . . ?
C43 C40 C42 110.26(16) . . ?
C41 C40 C42 107.61(18) . . ?
C33 C40 C42 109.58(16) . . ?
C45 C44 C34 112.99(15) . . ?
C45 C44 C47 105.26(15) . . ?
C34 C44 C47 109.90(14) . . ?
C45 C44 C46 109.89(15) . . ?
C34 C44 C46 111.75(14) . . ?
C47 C44 C46 106.66(15) . . ?
C54 C49 C50 118.3(2) . . ?
C54 C49 C48 121.5(2) . . ?
C50 C49 C48 120.2(2) . . ?
C51 C50 C49 121.1(2) . . ?
C52 C51 C50 120.1(2) . . ?
C53 C52 C51 119.5(2) . . ?
C52 C53 C54 120.4(2) . . ?
C49 C54 C53 120.5(2) . . ?
C61 C56 C57 116.5(3) . . ?
C61 C56 C55 121.0(3) . . ?
C57 C56 C55 122.5(2) . . ?
C58 C57 C56 121.3(2) . . ?
C59 C58 C57 120.6(3) . . ?
C58 C59 C60 118.6(3) . . ?
C61 C60 C59 121.3(2) . . ?
C60 C61 C56 121.7(2) . . ?

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
N2 Si1 N1 C1 -7.63(9) . . . . ?
Si2 Si1 N1 C1 -108.66(9) . . . . ?
N2 Si1 N1 C8 -168.67(17) . . . . ?
C1 Si1 N1 C8 -161.0(2) . . . . ?
Si2 Si1 N1 C8 90.31(16) . . . . ?
N1 Si1 N2 C1 7.60(9) . . . . ?
Si2 Si1 N2 C1 107.71(9) . . . . ?
N1 Si1 N2 C12 163.59(17) . . . . ?
C1 Si1 N2 C12 156.0(2) . . . . ?
Si2 Si1 N2 C12 -96.30(15) . . . . ?
C8 N1 C1 N2 173.04(15) . . . . ?
Si1 N1 C1 N2 10.32(13) . . . . ?
C8 N1 C1 C2 -6.3(3) . . . . ?
Si1 N1 C1 C2 -168.99(15) . . . . ?
C8 N1 C1 Si1 162.7(2) . . . . ?
C12 N2 C1 N1 -167.38(16) . . . . ?
Si1 N2 C1 N1 -10.31(13) . . . . ?
C12 N2 C1 C2 12.0(3) . . . . ?
Si1 N2 C1 C2 169.02(15) . . . . ?
C12 N2 C1 Si1 -157.1(2) . . . . ?
N1 C1 C2 C3 -83.9(2) . . . . ?
N2 C1 C2 C3 96.9(2) . . . . ?
N1 C1 C2 C7 99.0(2) . . . . ?
N2 C1 C2 C7 -80.2(2) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 -175.89(16) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C3 C2 C7 C6 -2.2(3) . . . . ?
C1 C2 C7 C6 174.85(16) . . . . ?
C1 N1 C8 C9 71.9(2) . . . . ?
Si1 N1 C8 C9 -133.10(15) . . . . ?
C1 N1 C8 C10 -169.59(16) . . . . ?
Si1 N1 C8 C10 -14.6(2) . . . . ?
C1 N1 C8 C11 -51.5(2) . . . . ?
Si1 N1 C8 C11 103.53(18) . . . . ?
C1 N2 C12 C13 -168.74(17) . . . . ?
Si1 N2 C12 C13 43.5(2) . . . . ?
C1 N2 C12 C15 -49.7(2) . . . . ?
Si1 N2 C12 C15 162.50(13) . . . . ?
C1 N2 C12 C14 74.3(2) . . . . ?
Si1 N2 C12 C14 -73.47(19) . . . . ?
N4 Si2 N3 C16 3.14(9) . . . . ?
Si1 Si2 N3 C16 102.00(10) . . . . ?
Al1 Si2 N3 C16 -100.98(9) . . . . ?
N4 Si2 N3 C23 -175.24(17) . . . . ?
C16 Si2 N3 C23 -178.4(2) . . . . ?
Si1 Si2 N3 C23 -76.38(16) . . . . ?
Al1 Si2 N3 C23 80.64(16) . . . . ?
N3 Si2 N4 C16 -3.14(9) . . . . ?
Si1 Si2 N4 C16 -118.07(9) . . . . ?
Al1 Si2 N4 C16 101.29(9) . . . . ?
N3 Si2 N4 C27 -170.19(17) . . . . ?
C16 Si2 N4 C27 -167.1(2) . . . . ?
Si1 Si2 N4 C27 74.88(16) . . . . ?
Al1 Si2 N4 C27 -65.76(17) . . . . ?
C23 N3 C16 N4 174.29(15) . . . . ?
Si2 N3 C16 N4 -4.24(12) . . . . ?
C23 N3 C16 C17 -7.2(3) . . . . ?
Si2 N3 C16 C17 174.31(15) . . . . ?
C23 N3 C16 Si2 178.53(19) . . . . ?
C27 N4 C16 N3 172.68(15) . . . . ?
Si2 N4 C16 N3 4.22(12) . . . . ?
C27 N4 C16 C17 -5.9(3) . . . . ?
Si2 N4 C16 C17 -174.33(15) . . . . ?
C27 N4 C16 Si2 168.46(19) . . . . ?
N3 C16 C17 C22 -83.7(2) . . . . ?
N4 C16 C17 C22 94.6(2) . . . . ?
N3 C16 C17 C18 95.4(2) . . . . ?
N4 C16 C17 C18 -86.3(2) . . . . ?
C22 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C19 -177.92(16) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
C16 C17 C22 C21 178.71(16) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?
C16 N3 C23 C26 -167.07(17) . . . . ?
Si2 N3 C23 C26 10.8(2) . . . . ?
C16 N3 C23 C25 73.7(2) . . . . ?
Si2 N3 C23 C25 -108.41(17) . . . . ?
C16 N3 C23 C24 -48.9(2) . . . . ?
Si2 N3 C23 C24 128.97(17) . . . . ?
C16 N4 C27 C30 175.55(16) . . . . ?
Si2 N4 C27 C30 -21.5(2) . . . . ?
C16 N4 C27 C29 -65.9(2) . . . . ?
Si2 N4 C27 C29 97.06(18) . . . . ?
C16 N4 C27 C28 57.5(2) . . . . ?
Si2 N4 C27 C28 -139.54(14) . . . . ?
C35 C31 C32 C33 -3.97(18) . . . . ?
C36 C31 C32 C33 -131.86(16) . . . . ?
Al1 C31 C32 C33 101.93(14) . . . . ?
C31 C32 C33 C34 4.62(19) . . . . ?
C31 C32 C33 C40 -176.31(15) . . . . ?
C32 C33 C34 C35 -3.32(18) . . . . ?
C40 C33 C34 C35 177.79(18) . . . . ?
C32 C33 C34 C44 175.95(17) . . . . ?
C40 C33 C34 C44 -2.9(3) . . . . ?
C33 C34 C35 C31 0.84(19) . . . . ?
C44 C34 C35 C31 -178.52(14) . . . . ?
C32 C31 C35 C34 1.73(18) . . . . ?
C36 C31 C35 C34 130.54(15) . . . . ?
Al1 C31 C35 C34 -96.92(14) . . . . ?
C32 C31 C36 C39 -172.63(15) . . . . ?
C35 C31 C36 C39 66.99(19) . . . . ?
Al1 C31 C36 C39 -58.71(17) . . . . ?
C32 C31 C36 C38 -50.0(2) . . . . ?
C35 C31 C36 C38 -170.37(14) . . . . ?
Al1 C31 C36 C38 63.93(17) . . . . ?
C32 C31 C36 C37 68.37(19) . . . . ?
C35 C31 C36 C37 -52.01(19) . . . . ?
Al1 C31 C36 C37 -177.71(12) . . . . ?
C32 C33 C40 C43 140.48(17) . . . . ?
C34 C33 C40 C43 -40.7(3) . . . . ?
C32 C33 C40 C41 22.7(2) . . . . ?
C34 C33 C40 C41 -158.52(19) . . . . ?
C32 C33 C40 C42 -94.9(2) . . . . ?
C34 C33 C40 C42 83.9(2) . . . . ?
C35 C34 C44 C45 134.14(17) . . . . ?
C33 C34 C44 C45 -45.0(2) . . . . ?
C35 C34 C44 C47 16.9(2) . . . . ?
C33 C34 C44 C47 -162.27(17) . . . . ?
C35 C34 C44 C46 -101.31(19) . . . . ?
C33 C34 C44 C46 79.5(2) . . . . ?
C54 C49 C50 C51 -0.4(3) . . . . ?
C48 C49 C50 C51 179.0(2) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 C53 0.5(4) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C50 C49 C54 C53 0.3(3) . . . . ?
C48 C49 C54 C53 -179.1(2) . . . . ?
C52 C53 C54 C49 0.2(3) . . . . ?
C61 C56 C57 C58 -0.7(3) . . . . ?
C55 C56 C57 C58 178.3(2) . . . . ?
C56 C57 C58 C59 -0.4(4) . . . . ?
C57 C58 C59 C60 1.2(4) . . . . ?
C58 C59 C60 C61 -1.0(3) . . . . ?
C59 C60 C61 C56 -0.2(3) . . . . ?
C57 C56 C61 C60 1.0(3) . . . . ?
C55 C56 C61 C60 -178.1(2) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2248553'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2023-03-14 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H75 Cl2 Ga N4 Si2, 2(C7 H8)'
_chemical_formula_sum            'C61 H91 Cl2 Ga N4 Si2'
_chemical_formula_weight         1077.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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, -z'

_cell_length_a                   15.547(2)
_cell_length_b                   16.319(2)
_cell_length_c                   26.239(3)
_cell_angle_alpha                79.42(2)
_cell_angle_beta                 88.48(3)
_cell_angle_gamma                69.93(2)
_cell_volume                     6141.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      27.467

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.325
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3875
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            206173
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28165
_reflns_number_gt                22590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+3.7988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28165
_refine_ls_number_parameters     1447
_refine_ls_number_restraints     2780
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.44884(3) 0.36611(3) 0.88822(2) 0.02285(9) Uani 1 1 d . . . . .
Ga1 Ga 0.57280(2) 0.25667(2) 0.86625(2) 0.01588(5) Uani 1 1 d . . . . .
Si1 Si 0.42252(3) 0.14127(3) 0.77336(2) 0.01957(10) Uani 1 1 d . . . . .
N1 N 0.30447(10) 0.21166(10) 0.78635(6) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.27801(12) 0.22930(11) 0.73655(7) 0.0213(4) Uani 1 1 d . . . . .
Cl2 Cl 0.66578(3) 0.32863(3) 0.83147(2) 0.01857(8) Uani 1 1 d . . . . .
Si2 Si 0.51826(3) 0.22762(3) 0.78522(2) 0.01497(9) Uani 1 1 d . . . . .
N2 N 0.35567(10) 0.19967(9) 0.71082(6) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.18237(12) 0.27118(13) 0.71428(8) 0.0274(4) Uani 1 1 d . . . . .
N3 N 0.61859(9) 0.19390(9) 0.74484(5) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.12403(14) 0.22218(16) 0.71816(9) 0.0389(5) Uani 1 1 d . . . . .
H3A H 0.145051 0.161253 0.734145 0.047 Uiso 1 1 calc R U . . .
N4 N 0.51470(9) 0.32256(9) 0.73494(5) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.03366(16) 0.2642(2) 0.69809(11) 0.0529(7) Uani 1 1 d . . . . .
H4A H -0.007231 0.231841 0.701102 0.064 Uiso 1 1 calc R U . . .
C5 C 0.00362(16) 0.35243(19) 0.67398(11) 0.0542(7) Uani 1 1 d . . . . .
H5A H -0.057632 0.380072 0.660336 0.065 Uiso 1 1 calc R U . . .
C6 C 0.06179(15) 0.40057(16) 0.66956(9) 0.0434(6) Uani 1 1 d . . . . .
H6A H 0.041092 0.460913 0.652459 0.052 Uiso 1 1 calc R U . . .
C7 C 0.15059(13) 0.36050(14) 0.69018(8) 0.0322(4) Uani 1 1 d . . . . .
H7A H 0.190294 0.394054 0.687919 0.039 Uiso 1 1 calc R U . . .
C8 C 0.25209(13) 0.23243(14) 0.83316(7) 0.0280(4) Uani 1 1 d . . . . .
C9 C 0.32324(16) 0.2031(2) 0.87695(9) 0.0520(7) Uani 1 1 d . . . . .
H9AA H 0.357257 0.139415 0.880290 0.078 Uiso 1 1 calc R U . . .
H9AB H 0.292969 0.214923 0.909409 0.078 Uiso 1 1 calc R U . . .
H9AC H 0.365712 0.236056 0.869614 0.078 Uiso 1 1 calc R U . . .
C10 C 0.18593(19) 0.1816(2) 0.84465(10) 0.0571(8) Uani 1 1 d . . . . .
H10A H 0.136896 0.203947 0.817604 0.086 Uiso 1 1 calc R U . . .
H10B H 0.159361 0.189719 0.878431 0.086 Uiso 1 1 calc R U . . .
H10C H 0.218922 0.118283 0.845295 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2012(2) 0.33170(18) 0.82760(11) 0.0643(8) Uani 1 1 d . . . . .
H11A H 0.244705 0.363421 0.820158 0.096 Uiso 1 1 calc R U . . .
H11B H 0.171035 0.344380 0.859968 0.096 Uiso 1 1 calc R U . . .
H11C H 0.154979 0.351280 0.799106 0.096 Uiso 1 1 calc R U . . .
C12 C 0.36592(12) 0.17490(12) 0.65864(7) 0.0219(4) Uani 1 1 d . . . . .
C13 C 0.33944(15) 0.09252(13) 0.65970(9) 0.0334(5) Uani 1 1 d . . . . .
H13A H 0.349949 0.074373 0.625824 0.050 Uiso 1 1 calc R U . . .
H13B H 0.274522 0.106327 0.667442 0.050 Uiso 1 1 calc R U . . .
H13C H 0.376886 0.044106 0.686530 0.050 Uiso 1 1 calc R U . . .
C14 C 0.30911(13) 0.25053(13) 0.61631(7) 0.0287(4) Uani 1 1 d . . . . .
H14A H 0.325835 0.234869 0.582190 0.043 Uiso 1 1 calc R U . . .
H14B H 0.321257 0.304880 0.618544 0.043 Uiso 1 1 calc R U . . .
H14C H 0.243834 0.260316 0.621058 0.043 Uiso 1 1 calc R U . . .
C15 C 0.46765(13) 0.15288(13) 0.64825(7) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.480187 0.132866 0.614948 0.040 Uiso 1 1 calc R U . . .
H15B H 0.503883 0.105686 0.676052 0.040 Uiso 1 1 calc R U . . .
H15C H 0.484214 0.205959 0.647084 0.040 Uiso 1 1 calc R U . . .
C16 C 0.59508(11) 0.27687(10) 0.71705(6) 0.0148(3) Uani 1 1 d . . . . .
C17 C 0.64924(11) 0.30980(11) 0.67587(6) 0.0164(3) Uani 1 1 d . . . . .
C18 C 0.69395(11) 0.36671(11) 0.68572(7) 0.0197(3) Uani 1 1 d . . . . .
H18A H 0.688151 0.386031 0.718062 0.024 Uiso 1 1 calc R U . . .
C19 C 0.74708(12) 0.39480(12) 0.64765(7) 0.0237(4) Uani 1 1 d . . . . .
H19A H 0.777205 0.433938 0.653922 0.028 Uiso 1 1 calc R U . . .
C20 C 0.75625(12) 0.36594(12) 0.60063(7) 0.0254(4) Uani 1 1 d . . . . .
H20A H 0.793963 0.384078 0.575199 0.030 Uiso 1 1 calc R U . . .
C21 C 0.71054(13) 0.31068(12) 0.59059(7) 0.0244(4) Uani 1 1 d . . . . .
H21A H 0.716160 0.291767 0.558127 0.029 Uiso 1 1 calc R U . . .
C22 C 0.65643(12) 0.28300(11) 0.62817(6) 0.0206(3) Uani 1 1 d . . . . .
H22A H 0.624432 0.245790 0.621205 0.025 Uiso 1 1 calc R U . . .
C23 C 0.70573(11) 0.11738(11) 0.74791(7) 0.0193(3) Uani 1 1 d . . . . .
C24 C 0.71763(13) 0.07659(12) 0.69886(7) 0.0276(4) Uani 1 1 d . . . . .
H24A H 0.729536 0.117650 0.669625 0.041 Uiso 1 1 calc R U . . .
H24B H 0.661606 0.065672 0.691147 0.041 Uiso 1 1 calc R U . . .
H24C H 0.769362 0.020369 0.704443 0.041 Uiso 1 1 calc R U . . .
C25 C 0.69672(13) 0.04906(12) 0.79403(7) 0.0256(4) Uani 1 1 d . . . . .
H25A H 0.641774 0.034699 0.788663 0.038 Uiso 1 1 calc R U . . .
H25B H 0.691696 0.073547 0.825845 0.038 Uiso 1 1 calc R U . . .
H25C H 0.750910 -0.004933 0.797183 0.038 Uiso 1 1 calc R U . . .
C26 C 0.78822(13) 0.14381(13) 0.75777(9) 0.0345(5) Uani 1 1 d . . . . .
H26A H 0.843408 0.090650 0.764269 0.052 Uiso 1 1 calc R U . . .
H26B H 0.777885 0.172802 0.788061 0.052 Uiso 1 1 calc R U . . .
H26C H 0.796273 0.184938 0.727306 0.052 Uiso 1 1 calc R U . . .
C27 C 0.44870(11) 0.41331(10) 0.71664(6) 0.0172(3) Uani 1 1 d . . . . .
C28 C 0.43055(13) 0.42981(12) 0.65806(7) 0.0261(4) Uani 1 1 d . . . . .
H28A H 0.487248 0.427816 0.640253 0.039 Uiso 1 1 calc R U . . .
H28B H 0.383546 0.488297 0.646961 0.039 Uiso 1 1 calc R U . . .
H28C H 0.409223 0.383890 0.649387 0.039 Uiso 1 1 calc R U . . .
C29 C 0.48296(12) 0.48340(11) 0.73184(7) 0.0245(4) Uani 1 1 d . . . . .
H29A H 0.536146 0.485937 0.711572 0.037 Uiso 1 1 calc R U . . .
H29B H 0.500606 0.467564 0.768889 0.037 Uiso 1 1 calc R U . . .
H29C H 0.434032 0.541525 0.724774 0.037 Uiso 1 1 calc R U . . .
C30 C 0.36084(12) 0.41524(12) 0.74458(7) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.313752 0.473933 0.734307 0.037 Uiso 1 1 calc R U . . .
H30B H 0.373093 0.403086 0.782166 0.037 Uiso 1 1 calc R U . . .
H30C H 0.339282 0.369950 0.735207 0.037 Uiso 1 1 calc R U . . .
C31 C 0.63522(12) 0.17124(11) 0.93377(6) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.73174(12) 0.13075(11) 0.92095(6) 0.0204(3) Uani 1 1 d . . . . .
H32A H 0.752514 0.083999 0.901786 0.025 Uiso 1 1 calc R U . . .
C33 C 0.78766(11) 0.16760(11) 0.93953(6) 0.0192(3) Uani 1 1 d . . . . .
C34 C 0.72892(12) 0.23535(11) 0.96934(6) 0.0186(3) Uani 1 1 d . . . . .
C35 C 0.64195(12) 0.23510(12) 0.96546(6) 0.0201(3) Uani 1 1 d . . . . .
H35A H 0.591280 0.271779 0.981324 0.024 Uiso 1 1 calc R U . . .
C36 C 0.58618(13) 0.10614(13) 0.95933(7) 0.0269(4) Uani 1 1 d . . . . .
C37 C 0.49068(14) 0.15613(15) 0.97692(8) 0.0346(5) Uani 1 1 d . . . . .
H37A H 0.454831 0.199670 0.947520 0.052 Uiso 1 1 calc R U . . .
H37B H 0.496692 0.186820 1.004699 0.052 Uiso 1 1 calc R U . . .
H37C H 0.459505 0.113845 0.989790 0.052 Uiso 1 1 calc R U . . .
C38 C 0.57833(15) 0.04663(13) 0.92204(8) 0.0319(4) Uani 1 1 d . . . . .
H38A H 0.542713 0.083623 0.890683 0.048 Uiso 1 1 calc R U . . .
H38B H 0.547514 0.006211 0.939002 0.048 Uiso 1 1 calc R U . . .
H38C H 0.639739 0.012029 0.912608 0.048 Uiso 1 1 calc R U . . .
C39 C 0.64414(16) 0.04687(15) 1.00792(8) 0.0382(5) Uani 1 1 d . . . . .
H39A H 0.704957 0.012488 0.997590 0.057 Uiso 1 1 calc R U . . .
H39B H 0.613784 0.006241 1.025172 0.057 Uiso 1 1 calc R U . . .
H39C H 0.650463 0.084240 1.031831 0.057 Uiso 1 1 calc R U . . .
C40 C 0.88932(12) 0.14136(12) 0.92594(7) 0.0243(4) Uani 1 1 d . . . . .
C41 C 0.90408(13) 0.21062(15) 0.88149(8) 0.0337(5) Uani 1 1 d . . . . .
H41A H 0.968924 0.192165 0.873040 0.051 Uiso 1 1 calc R U . . .
H41B H 0.885985 0.268396 0.892303 0.051 Uiso 1 1 calc R U . . .
H41C H 0.866744 0.215393 0.850849 0.051 Uiso 1 1 calc R U . . .
C42 C 0.95492(13) 0.12657(14) 0.97223(8) 0.0308(4) Uani 1 1 d . . . . .
H42A H 1.018401 0.102608 0.961899 0.046 Uiso 1 1 calc R U . . .
H42B H 0.943411 0.084458 1.000990 0.046 Uiso 1 1 calc R U . . .
H42C H 0.944764 0.183216 0.983328 0.046 Uiso 1 1 calc R U . . .
C43 C 0.91909(13) 0.05181(14) 0.90707(8) 0.0336(5) Uani 1 1 d . . . . .
H43A H 0.883866 0.058489 0.875209 0.050 Uiso 1 1 calc R U . . .
H43B H 0.907729 0.006758 0.933917 0.050 Uiso 1 1 calc R U . . .
H43C H 0.984569 0.033353 0.900099 0.050 Uiso 1 1 calc R U . . .
C44 C 0.75189(12) 0.29440(12) 1.00218(7) 0.0246(4) Uani 1 1 d . . . . .
C45 C 0.66318(13) 0.36065(14) 1.01857(8) 0.0320(4) Uani 1 1 d . . . . .
H45A H 0.625221 0.395953 0.987612 0.048 Uiso 1 1 calc R U . . .
H45B H 0.678594 0.400115 1.037860 0.048 Uiso 1 1 calc R U . . .
H45C H 0.629285 0.328028 1.040674 0.048 Uiso 1 1 calc R U . . .
C46 C 0.80493(15) 0.35043(14) 0.97240(9) 0.0375(5) Uani 1 1 d . . . . .
H46A H 0.864772 0.311234 0.963723 0.056 Uiso 1 1 calc R U . . .
H46B H 0.813713 0.390166 0.994002 0.056 Uiso 1 1 calc R U . . .
H46C H 0.770216 0.385726 0.940415 0.056 Uiso 1 1 calc R U . . .
C47 C 0.80383(15) 0.23812(15) 1.05338(8) 0.0370(5) Uani 1 1 d . . . . .
H47A H 0.862316 0.195648 1.045476 0.055 Uiso 1 1 calc R U . . .
H47B H 0.766691 0.205833 1.072573 0.055 Uiso 1 1 calc R U . . .
H47C H 0.815359 0.277224 1.074503 0.055 Uiso 1 1 calc R U . . .
Cl1B Cl 0.63917(3) 0.61062(3) 0.68552(2) 0.01924(8) Uani 1 1 d . . . . .
Ga1B Ga 0.72655(2) 0.68945(2) 0.65163(2) 0.01624(5) Uani 1 1 d . . . . .
Si1B Si 0.88012(3) 0.80148(3) 0.74171(2) 0.01704(9) Uani 1 1 d . . . . .
N1B N 0.94759(9) 0.74494(9) 0.80374(5) 0.0172(3) Uani 1 1 d . . . . .
C1B C 1.02533(11) 0.71679(11) 0.77824(7) 0.0187(3) Uani 1 1 d . . . . .
Cl2B Cl 0.84995(3) 0.58371(3) 0.62616(2) 0.02304(9) Uani 1 1 d . . . . .
Si2B Si 0.78545(3) 0.71329(3) 0.73251(2) 0.01481(9) Uani 1 1 d . . . . .
N2B N 0.99851(9) 0.73308(10) 0.72836(5) 0.0198(3) Uani 1 1 d . . . . .
C2B C 1.12111(12) 0.68007(12) 0.80035(7) 0.0232(4) Uani 1 1 d . . . . .
N3B N 0.68793(9) 0.74322(9) 0.77522(5) 0.0164(3) Uani 1 1 d . . . . .
C3B C 1.15894(15) 0.59022(14) 0.82255(9) 0.0377(5) Uani 1 1 d . . . . .
H3B H 1.123145 0.552958 0.824200 0.045 Uiso 1 1 calc R U . . .
N4B N 0.79244(9) 0.61540(9) 0.78162(5) 0.0154(3) Uani 1 1 d . . . . .
C4B C 1.24847(16) 0.55536(16) 0.84215(10) 0.0460(6) Uani 1 1 d . . . . .
H4B H 1.273930 0.494411 0.857749 0.055 Uiso 1 1 calc R U . . .
C5B C 1.30076(14) 0.60936(17) 0.83898(9) 0.0430(6) Uani 1 1 d . . . . .
H5B H 1.362607 0.585044 0.851862 0.052 Uiso 1 1 calc R U . . .
C6B C 1.26402(14) 0.69826(16) 0.81729(8) 0.0371(5) Uani 1 1 d . . . . .
H6B H 1.300556 0.734857 0.815431 0.045 Uiso 1 1 calc R U . . .
C7B C 1.17340(12) 0.73468(14) 0.79807(7) 0.0268(4) Uani 1 1 d . . . . .
H7B H 1.147684 0.796111 0.783584 0.032 Uiso 1 1 calc R U . . .
C8B C 0.93442(12) 0.76182(12) 0.85728(7) 0.0216(4) Uani 1 1 d . . . . .
C9B C 0.83200(14) 0.78274(15) 0.86491(8) 0.0328(5) Uani 1 1 d . . . . .
H9BA H 0.797376 0.832906 0.838118 0.049 Uiso 1 1 calc R U . . .
H9BB H 0.817044 0.798087 0.899245 0.049 Uiso 1 1 calc R U . . .
H9BC H 0.815777 0.730659 0.862259 0.049 Uiso 1 1 calc R U . . .
C10B C 0.98884(16) 0.68038(14) 0.89713(8) 0.0359(5) Uani 1 1 d . . . . .
H10D H 0.976870 0.628067 0.890406 0.054 Uiso 1 1 calc R U . . .
H10E H 0.970067 0.690120 0.932106 0.054 Uiso 1 1 calc R U . . .
H10F H 1.054439 0.670766 0.894395 0.054 Uiso 1 1 calc R U . . .
C11B C 0.96111(13) 0.84172(13) 0.86306(8) 0.0278(4) Uani 1 1 d . . . . .
H11D H 1.026542 0.828533 0.856979 0.042 Uiso 1 1 calc R U . . .
H11E H 0.948598 0.854101 0.898192 0.042 Uiso 1 1 calc R U . . .
H11F H 0.925271 0.893689 0.837705 0.042 Uiso 1 1 calc R U . . .
C12B C 1.05256(13) 0.71752(13) 0.68168(7) 0.0263(4) Uani 1 1 d . . . . .
C13B C 0.98292(16) 0.73244(19) 0.63842(8) 0.0442(6) Uani 1 1 d . . . . .
H13D H 0.938714 0.793051 0.634303 0.066 Uiso 1 1 calc R U . . .
H13E H 0.950626 0.689926 0.647092 0.066 Uiso 1 1 calc R U . . .
H13F H 1.014448 0.723996 0.605938 0.066 Uiso 1 1 calc R U . . .
C14B C 1.12057(18) 0.62178(16) 0.68954(10) 0.0487(6) Uani 1 1 d . . . . .
H14D H 1.149460 0.610159 0.656719 0.073 Uiso 1 1 calc R U . . .
H14E H 1.087850 0.580335 0.701063 0.073 Uiso 1 1 calc R U . . .
H14F H 1.167769 0.613774 0.715859 0.073 Uiso 1 1 calc R U . . .
C15B C 1.10347(14) 0.78337(15) 0.66821(8) 0.0341(5) Uani 1 1 d . . . . .
H15D H 1.130010 0.778751 0.634104 0.051 Uiso 1 1 calc R U . . .
H15E H 1.152495 0.769746 0.694467 0.051 Uiso 1 1 calc R U . . .
H15F H 1.060564 0.843827 0.667410 0.051 Uiso 1 1 calc R U . . .
C16B C 0.71307(11) 0.65893(11) 0.80115(6) 0.0161(3) Uani 1 1 d . . . . .
C17B C 0.66054(11) 0.62261(11) 0.84191(6) 0.0184(3) Uani 1 1 d . . . . .
C18B C 0.65533(12) 0.64367(12) 0.89133(7) 0.0237(4) Uani 1 1 d . . . . .
H18B H 0.688179 0.679031 0.900016 0.028 Uiso 1 1 calc R U . . .
C19B C 0.60177(13) 0.61265(13) 0.92786(7) 0.0282(4) Uani 1 1 d . . . . .
H19B H 0.597278 0.627534 0.961414 0.034 Uiso 1 1 calc R U . . .
C20B C 0.55505(13) 0.56011(12) 0.91528(8) 0.0279(4) Uani 1 1 d . . . . .
H20B H 0.517972 0.539663 0.940185 0.033 Uiso 1 1 calc R U . . .
C21B C 0.56187(12) 0.53716(12) 0.86683(8) 0.0258(4) Uani 1 1 d . . . . .
H21B H 0.530775 0.499858 0.858827 0.031 Uiso 1 1 calc R U . . .
C22B C 0.61433(12) 0.56869(11) 0.82970(7) 0.0214(4) Uani 1 1 d . . . . .
H22B H 0.618587 0.553516 0.796235 0.026 Uiso 1 1 calc R U . . .
C23B C 0.59971(11) 0.81816(11) 0.77380(7) 0.0195(3) Uani 1 1 d . . . . .
C24B C 0.58401(13) 0.85260(12) 0.82498(7) 0.0257(4) Uani 1 1 d . . . . .
H24D H 0.639044 0.862737 0.835399 0.039 Uiso 1 1 calc R U . . .
H24E H 0.571041 0.808628 0.851907 0.039 Uiso 1 1 calc R U . . .
H24F H 0.531890 0.908484 0.820385 0.039 Uiso 1 1 calc R U . . .
C25B C 0.51935(12) 0.79175(13) 0.75972(9) 0.0314(4) Uani 1 1 d . . . . .
H25D H 0.463688 0.844457 0.753437 0.047 Uiso 1 1 calc R U . . .
H25E H 0.510172 0.748102 0.788375 0.047 Uiso 1 1 calc R U . . .
H25F H 0.532643 0.765764 0.728323 0.047 Uiso 1 1 calc R U . . .
C26B C 0.60865(13) 0.89134(12) 0.73101(7) 0.0262(4) Uani 1 1 d . . . . .
H26D H 0.615605 0.870995 0.697744 0.039 Uiso 1 1 calc R U . . .
H26E H 0.662517 0.905824 0.738713 0.039 Uiso 1 1 calc R U . . .
H26F H 0.553593 0.944295 0.729024 0.039 Uiso 1 1 calc R U . . .
C27B C 0.85855(11) 0.52379(11) 0.79689(6) 0.0185(3) Uani 1 1 d . . . . .
C28B C 0.87281(14) 0.49760(12) 0.85585(7) 0.0299(4) Uani 1 1 d . . . . .
H28D H 0.921299 0.439461 0.864842 0.045 Uiso 1 1 calc R U . . .
H28E H 0.815683 0.494505 0.871331 0.045 Uiso 1 1 calc R U . . .
H28F H 0.890589 0.542024 0.869187 0.045 Uiso 1 1 calc R U . . .
C29B C 0.82673(13) 0.45769(12) 0.77520(8) 0.0261(4) Uani 1 1 d . . . . .
H29D H 0.814987 0.477173 0.737640 0.039 Uiso 1 1 calc R U . . .
H29E H 0.770324 0.454707 0.791713 0.039 Uiso 1 1 calc R U . . .
H29F H 0.874471 0.398848 0.782353 0.039 Uiso 1 1 calc R U . . .
C30B C 0.94790(12) 0.52669(12) 0.77227(8) 0.0262(4) Uani 1 1 d . . . . .
H30D H 0.938165 0.543964 0.734504 0.039 Uiso 1 1 calc R U . . .
H30E H 0.995382 0.467873 0.780930 0.039 Uiso 1 1 calc R U . . .
H30F H 0.967445 0.570095 0.785585 0.039 Uiso 1 1 calc R U . . .
C31B C 0.65716(12) 0.78131(11) 0.58723(6) 0.0199(3) Uani 1 1 d . . . . .
C32B C 0.65289(12) 0.71676(11) 0.55559(6) 0.0196(3) Uani 1 1 d . . . . .
H32B H 0.702965 0.684845 0.537256 0.024 Uiso 1 1 calc R U . . .
C33B C 0.56876(12) 0.70829(11) 0.55574(6) 0.0186(3) Uani 1 1 d . . . . .
C34B C 0.50853(11) 0.77379(11) 0.58627(6) 0.0180(3) Uani 1 1 d . . . . .
C35B C 0.56155(12) 0.81579(11) 0.60281(6) 0.0193(3) Uani 1 1 d . . . . .
H35B H 0.539410 0.862111 0.622214 0.023 Uiso 1 1 calc R U . . .
C36B C 0.70149(13) 0.85093(13) 0.56250(7) 0.0257(4) Uani 1 1 d . . . . .
C37B C 0.79637(14) 0.80581(15) 0.54313(8) 0.0341(5) Uani 1 1 d . . . . .
H37D H 0.790656 0.776020 0.514846 0.051 Uiso 1 1 calc R U . . .
H37E H 0.834633 0.761958 0.571633 0.051 Uiso 1 1 calc R U . . .
H37F H 0.824739 0.850478 0.530454 0.051 Uiso 1 1 calc R U . . .
C38B C 0.70897(15) 0.90845(14) 0.60110(8) 0.0333(5) Uani 1 1 d . . . . .
H38D H 0.733872 0.953569 0.583877 0.050 Uiso 1 1 calc R U . . .
H38E H 0.749744 0.870939 0.630567 0.050 Uiso 1 1 calc R U . . .
H38F H 0.648069 0.937613 0.613515 0.050 Uiso 1 1 calc R U . . .
C39B C 0.63951(15) 0.91261(14) 0.51593(8) 0.0355(5) Uani 1 1 d . . . . .
H39D H 0.668320 0.954418 0.498453 0.053 Uiso 1 1 calc R U . . .
H39E H 0.579824 0.945632 0.528226 0.053 Uiso 1 1 calc R U . . .
H39F H 0.631017 0.876948 0.491516 0.053 Uiso 1 1 calc R U . . .
C40B C 0.55163(13) 0.63973(12) 0.52790(7) 0.0222(4) Uani 1 1 d . . . . .
C41B C 0.64347(14) 0.57506(13) 0.51412(8) 0.0311(4) Uani 1 1 d . . . . .
H41D H 0.632483 0.528615 0.499125 0.047 Uiso 1 1 calc R U . . .
H41E H 0.682977 0.547875 0.545572 0.047 Uiso 1 1 calc R U . . .
H41F H 0.673518 0.607439 0.488890 0.047 Uiso 1 1 calc R U . . .
C42B C 0.50400(14) 0.58239(13) 0.56181(8) 0.0295(4) Uani 1 1 d . . . . .
H42D H 0.440770 0.618996 0.566918 0.044 Uiso 1 1 calc R U . . .
H42E H 0.537007 0.557585 0.595539 0.044 Uiso 1 1 calc R U . . .
H42F H 0.503762 0.533949 0.544655 0.044 Uiso 1 1 calc R U . . .
C43B C 0.49767(14) 0.68491(14) 0.47603(7) 0.0298(4) Uani 1 1 d . . . . .
H43D H 0.532190 0.716454 0.453621 0.045 Uiso 1 1 calc R U . . .
H43E H 0.438039 0.727223 0.482497 0.045 Uiso 1 1 calc R U . . .
H43F H 0.488414 0.639834 0.458930 0.045 Uiso 1 1 calc R U . . .
C44B C 0.40757(12) 0.79497(12) 0.60102(7) 0.0228(4) Uani 1 1 d . . . . .
C45B C 0.39659(13) 0.72494(13) 0.64627(7) 0.0289(4) Uani 1 1 d . . . . .
H45D H 0.331807 0.740182 0.654591 0.043 Uiso 1 1 calc R U . . .
H45E H 0.432482 0.723612 0.676749 0.043 Uiso 1 1 calc R U . . .
H45F H 0.418509 0.666427 0.636277 0.043 Uiso 1 1 calc R U . . .
C46B C 0.34322(13) 0.80513(14) 0.55506(8) 0.0303(4) Uani 1 1 d . . . . .
H46D H 0.351875 0.848489 0.526041 0.045 Uiso 1 1 calc R U . . .
H46E H 0.279516 0.825705 0.565528 0.045 Uiso 1 1 calc R U . . .
H46F H 0.357224 0.747685 0.544271 0.045 Uiso 1 1 calc R U . . .
C47B C 0.37296(13) 0.88479(13) 0.61941(8) 0.0299(4) Uani 1 1 d . . . . .
H47D H 0.380706 0.931121 0.592039 0.045 Uiso 1 1 calc R U . . .
H47E H 0.408223 0.880730 0.650755 0.045 Uiso 1 1 calc R U . . .
H47F H 0.307947 0.899633 0.627123 0.045 Uiso 1 1 calc R U . . .
C1C C 0.31242(15) -0.07676(18) 0.83780(10) 0.0477(6) Uani 1 1 d D . . . .
H1CA H 0.351095 -0.138257 0.837172 0.071 Uiso 1 1 calc R U . . .
H1CB H 0.293842 -0.071116 0.873340 0.071 Uiso 1 1 calc R U . . .
H1CC H 0.346944 -0.037183 0.825608 0.071 Uiso 1 1 calc R U . . .
C2C C 0.22840(14) -0.05170(14) 0.80285(8) 0.0340(5) Uani 1 1 d D . . . .
C3C C 0.23547(14) -0.05873(15) 0.75071(8) 0.0371(5) Uani 1 1 d D . . . .
H3C H 0.294404 -0.080508 0.736937 0.045 Uiso 1 1 calc R U . . .
C4C C 0.15827(15) -0.03459(15) 0.71858(8) 0.0384(5) Uani 1 1 d D . . . .
H4C H 0.164585 -0.040166 0.683145 0.046 Uiso 1 1 calc R U . . .
C5C C 0.07197(15) -0.00237(15) 0.73788(8) 0.0377(5) Uani 1 1 d D . . . .
H5C H 0.018878 0.014572 0.715828 0.045 Uiso 1 1 calc R U . . .
C6C C 0.06370(15) 0.00496(16) 0.78954(9) 0.0394(5) Uani 1 1 d D . . . .
H6C H 0.004643 0.027004 0.803124 0.047 Uiso 1 1 calc R U . . .
C7C C 0.14125(14) -0.01974(15) 0.82163(8) 0.0356(5) Uani 1 1 d D . . . .
H7C H 0.134610 -0.014686 0.857133 0.043 Uiso 1 1 calc R U . . .
C1D C 1.0251(3) 0.3700(3) 0.51343(16) 0.0549(12) Uani 0.650(6) 1 d D U P A 1
H1DA H 1.061507 0.390239 0.486225 0.082 Uiso 0.650(6) 1 calc R U P A 1
H1DB H 1.061457 0.310790 0.532171 0.082 Uiso 0.650(6) 1 calc R U P A 1
H1DC H 1.007431 0.411510 0.537671 0.082 Uiso 0.650(6) 1 calc R U P A 1
C2D C 0.94042(16) 0.36603(17) 0.48925(9) 0.0430(5) Uani 0.650(6) 1 d D U P A 1
C3D C 0.87600(16) 0.44340(17) 0.46243(9) 0.0439(5) Uani 0.650(6) 1 d D U P A 1
H3D H 0.885958 0.498353 0.459285 0.053 Uiso 0.650(6) 1 calc R U P A 1
C4D C 0.79742(16) 0.44059(18) 0.44030(9) 0.0460(6) Uani 0.650(6) 1 d D U P A 1
H4D H 0.753967 0.493575 0.421769 0.055 Uiso 0.650(6) 1 calc R U P A 1
C5D C 0.78189(17) 0.36126(19) 0.44502(9) 0.0476(6) Uani 0.650(6) 1 d D U P A 1
H5D H 0.727822 0.359668 0.429844 0.057 Uiso 0.650(6) 1 calc R U P A 1
C6D C 0.84476(17) 0.28463(18) 0.47170(9) 0.0477(6) Uani 0.650(6) 1 d D U P A 1
H6D H 0.833793 0.230096 0.475236 0.057 Uiso 0.650(6) 1 calc R U P A 1
C7D C 0.92411(17) 0.28649(17) 0.49349(9) 0.0460(6) Uani 0.650(6) 1 d D U P A 1
H7D H 0.967693 0.233038 0.511462 0.055 Uiso 0.650(6) 1 calc R U P A 1
C1E C 0.8915(6) 0.5290(5) 0.4604(3) 0.065(3) Uani 0.350(6) 1 d D U P A 2
H1EA H 0.847465 0.575543 0.435345 0.098 Uiso 0.350(6) 1 calc R U P A 2
H1EB H 0.953967 0.522653 0.449682 0.098 Uiso 0.350(6) 1 calc R U P A 2
H1EC H 0.883197 0.545281 0.494801 0.098 Uiso 0.350(6) 1 calc R U P A 2
C2E C 0.87600(16) 0.44340(17) 0.46243(9) 0.0439(5) Uani 0.350(6) 1 d D U P A 2
C3E C 0.94042(16) 0.36603(17) 0.48925(9) 0.0430(5) Uani 0.350(6) 1 d D U P A 2
H3E H 0.994564 0.367532 0.504396 0.052 Uiso 0.350(6) 1 calc R U P A 2
C4E C 0.92411(17) 0.28649(17) 0.49349(9) 0.0460(6) Uani 0.350(6) 1 d D U P A 2
H4E H 0.967693 0.233038 0.511462 0.055 Uiso 0.350(6) 1 calc R U P A 2
C5E C 0.84476(17) 0.28463(18) 0.47170(9) 0.0477(6) Uani 0.350(6) 1 d D U P A 2
H5E H 0.833793 0.230096 0.475236 0.057 Uiso 0.350(6) 1 calc R U P A 2
C6E C 0.78189(17) 0.36126(19) 0.44502(9) 0.0476(6) Uani 0.350(6) 1 d D U P A 2
H6E H 0.727822 0.359668 0.429844 0.057 Uiso 0.350(6) 1 calc R U P A 2
C7E C 0.79742(16) 0.44059(18) 0.44030(9) 0.0460(6) Uani 0.350(6) 1 d D U P A 2
H7E H 0.753967 0.493575 0.421769 0.055 Uiso 0.350(6) 1 calc R U P A 2
C1F C 0.1933(4) 0.1717(3) 0.99850(19) 0.0496(14) Uani 0.585(4) 1 d D U P B 1
H1FA H 0.194876 0.149255 0.966206 0.074 Uiso 0.585(4) 1 calc R U P B 1
H1FB H 0.148479 0.155292 1.021208 0.074 Uiso 0.585(4) 1 calc R U P B 1
H1FC H 0.254097 0.145867 1.016012 0.074 Uiso 0.585(4) 1 calc R U P B 1
C2F C 0.1667(3) 0.2701(2) 0.98649(12) 0.0328(9) Uani 0.585(4) 1 d D U P B 1
C3F C 0.2308(6) 0.3096(4) 0.9935(5) 0.0385(16) Uani 0.585(4) 1 d D U P B 1
H3F H 0.291884 0.274033 1.004991 0.046 Uiso 0.585(4) 1 calc R U P B 1
C4F C 0.2048(4) 0.4006(4) 0.9837(2) 0.0548(13) Uani 0.585(4) 1 d D U P B 1
H4F H 0.248860 0.427201 0.988619 0.066 Uiso 0.585(4) 1 calc R U P B 1
C5F C 0.1171(4) 0.4542(3) 0.96708(18) 0.0599(14) Uani 0.585(4) 1 d D U P B 1
H5F H 0.100375 0.517013 0.961205 0.072 Uiso 0.585(4) 1 calc R U P B 1
C6F C 0.0544(3) 0.4156(3) 0.95912(17) 0.0514(12) Uani 0.585(4) 1 d D U P B 1
H6F H -0.006316 0.451833 0.947178 0.062 Uiso 0.585(4) 1 calc R U P B 1
C7F C 0.0789(4) 0.3243(4) 0.9684(2) 0.0419(13) Uani 0.585(4) 1 d D U P B 1
H7F H 0.035031 0.298287 0.962212 0.050 Uiso 0.585(4) 1 calc R U P B 1
C1G C 0.2025(5) 0.4530(5) 0.9714(3) 0.061(2) Uani 0.415(4) 1 d D U P B 2
H1GA H 0.261363 0.447103 0.955293 0.091 Uiso 0.415(4) 1 calc R U P B 2
H1GB H 0.204102 0.467609 1.005863 0.091 Uiso 0.415(4) 1 calc R U P B 2
H1GC H 0.153362 0.500382 0.949722 0.091 Uiso 0.415(4) 1 calc R U P B 2
C2G C 0.1848(4) 0.3667(4) 0.9765(2) 0.0374(14) Uani 0.415(4) 1 d D U P B 2
C3G C 0.1001(5) 0.3662(5) 0.9595(2) 0.0422(15) Uani 0.415(4) 1 d D U P B 2
H3G H 0.053434 0.420407 0.945074 0.051 Uiso 0.415(4) 1 calc R U P B 2
C4G C 0.0848(5) 0.2872(5) 0.9637(3) 0.0413(18) Uani 0.415(4) 1 d D U P B 2
H4G H 0.027839 0.286792 0.951747 0.050 Uiso 0.415(4) 1 calc R U P B 2
C5G C 0.1511(4) 0.2094(5) 0.9850(3) 0.0395(15) Uani 0.415(4) 1 d D U P B 2
H5G H 0.139970 0.155073 0.987720 0.047 Uiso 0.415(4) 1 calc R U P B 2
C6G C 0.2347(4) 0.2089(4) 1.00274(18) 0.0338(13) Uani 0.415(4) 1 d D U P B 2
H6G H 0.280704 0.154504 1.017524 0.041 Uiso 0.415(4) 1 calc R U P B 2
C7G C 0.2505(7) 0.2880(5) 0.9987(6) 0.0349(19) Uani 0.415(4) 1 d D U P B 2
H7G H 0.307099 0.288018 1.011426 0.042 Uiso 0.415(4) 1 calc R U P B 2
C1H C -0.1071(3) 0.0136(4) 0.5907(2) 0.0951(16) Uani 0.815(4) 1 d D U P C 1
H1HA H -0.160778 0.064995 0.576420 0.143 Uiso 0.815(4) 1 calc R U P C 1
H1HB H -0.115948 -0.007155 0.627263 0.143 Uiso 0.815(4) 1 calc R U P C 1
H1HC H -0.099375 -0.034143 0.571239 0.143 Uiso 0.815(4) 1 calc R U P C 1
C2H C -0.0239(2) 0.0397(2) 0.58632(12) 0.0517(8) Uani 0.815(4) 1 d D U P C 1
C3H C 0.0519(3) -0.0055(3) 0.5611(2) 0.0685(11) Uani 0.815(4) 1 d D U P C 1
H3H H 0.049364 -0.053718 0.546340 0.082 Uiso 0.815(4) 1 calc R U P C 1
C4H C 0.1292(3) 0.0148(3) 0.55615(15) 0.0709(11) Uani 0.815(4) 1 d D U P C 1
H4H H 0.178608 -0.017158 0.537420 0.085 Uiso 0.815(4) 1 calc R U P C 1
C5H C 0.1354(3) 0.0800(3) 0.57782(13) 0.0700(11) Uani 0.815(4) 1 d D U P C 1
H5H H 0.191246 0.091772 0.576196 0.084 Uiso 0.815(4) 1 calc R U P C 1
C6H C 0.0624(3) 0.1318(3) 0.60284(15) 0.0716(11) Uani 0.815(4) 1 d D U P C 1
H6H H 0.067039 0.180148 0.616610 0.086 Uiso 0.815(4) 1 calc R U P C 1
C7H C -0.0181(3) 0.1108(3) 0.60724(17) 0.0659(11) Uani 0.815(4) 1 d D U P C 1
H7H H -0.068687 0.144835 0.624383 0.079 Uiso 0.815(4) 1 calc R U P C 1
C1I C 0.1097(14) 0.1357(14) 0.5933(8) 0.084(4) Uani 0.185(4) 1 d D U P C 2
H1IA H 0.072241 0.191752 0.603297 0.125 Uiso 0.185(4) 1 calc R U P C 2
H1IB H 0.156481 0.101252 0.620667 0.125 Uiso 0.185(4) 1 calc R U P C 2
H1IC H 0.139586 0.148147 0.560848 0.125 Uiso 0.185(4) 1 calc R U P C 2
C2I C 0.0494(10) 0.0832(10) 0.5855(5) 0.073(2) Uani 0.185(4) 1 d D U P C 2
C3I C -0.0438(11) 0.1116(14) 0.5992(9) 0.072(3) Uani 0.185(4) 1 d D U P C 2
H3I H -0.069247 0.164449 0.613021 0.087 Uiso 0.185(4) 1 calc R U P C 2
C4I C -0.0963(12) 0.0621(12) 0.5924(7) 0.077(3) Uani 0.185(4) 1 d D U P C 2
H4I H -0.156281 0.076886 0.605375 0.093 Uiso 0.185(4) 1 calc R U P C 2
C5I C -0.0633(11) -0.0106(12) 0.5665(8) 0.083(3) Uani 0.185(4) 1 d D U P C 2
H5I H -0.102596 -0.040965 0.559209 0.100 Uiso 0.185(4) 1 calc R U P C 2
C6I C 0.0249(11) -0.0367(13) 0.5521(8) 0.083(3) Uani 0.185(4) 1 d D U P C 2
H6I H 0.047311 -0.079041 0.530094 0.100 Uiso 0.185(4) 1 calc R U P C 2
C7I C 0.0804(12) 0.0018(12) 0.5713(9) 0.071(3) Uani 0.185(4) 1 d D U P C 2
H7I H 0.144376 -0.030429 0.574939 0.085 Uiso 0.185(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 Ga1 2.2788(8) . ?
Ga1 C31 2.0688(17) . ?
Ga1 Cl2 2.2368(6) . ?
Ga1 Si2 2.4910(7) . ?
Si1 N1 1.8621(16) . ?
Si1 N2 1.8755(16) . ?
Si1 C1 2.3312(19) . ?
Si1 Si2 2.4339(7) . ?
N1 C1 1.330(2) . ?
N1 C8 1.482(2) . ?
C1 N2 1.350(2) . ?
C1 C2 1.491(3) . ?
Si2 N4 1.8271(14) . ?
Si2 N3 1.8427(15) . ?
Si2 C16 2.2999(17) . ?
N2 C12 1.487(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.397(3) . ?
N3 C16 1.346(2) . ?
N3 C23 1.486(2) . ?
C3 C4 1.403(3) . ?
N4 C16 1.340(2) . ?
N4 C27 1.483(2) . ?
C4 C5 1.382(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.384(3) . ?
C8 C9 1.508(3) . ?
C8 C11 1.520(3) . ?
C8 C10 1.522(3) . ?
C12 C15 1.526(2) . ?
C12 C14 1.529(3) . ?
C12 C13 1.531(2) . ?
C16 C17 1.488(2) . ?
C17 C22 1.390(2) . ?
C17 C18 1.397(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.386(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.392(2) . ?
C23 C25 1.526(2) . ?
C23 C26 1.528(2) . ?
C23 C24 1.534(3) . ?
C27 C30 1.526(2) . ?
C27 C28 1.528(2) . ?
C27 C29 1.532(2) . ?
C31 C32 1.475(2) . ?
C31 C35 1.478(2) . ?
C31 C36 1.558(2) . ?
C32 C33 1.358(2) . ?
C33 C34 1.502(2) . ?
C33 C40 1.539(2) . ?
C34 C35 1.360(2) . ?
C34 C44 1.535(2) . ?
C36 C38 1.534(3) . ?
C36 C37 1.534(3) . ?
C36 C39 1.543(3) . ?
C40 C42 1.537(3) . ?
C40 C41 1.539(3) . ?
C40 C43 1.544(3) . ?
C44 C46 1.532(3) . ?
C44 C45 1.540(3) . ?
C44 C47 1.548(3) . ?
Cl1B Ga1B 2.2375(6) . ?
Ga1B C31B 2.0793(18) . ?
Ga1B Cl2B 2.2777(8) . ?
Ga1B Si2B 2.4788(7) . ?
Si1B N2B 1.8589(16) . ?
Si1B N1B 1.8641(15) . ?
Si1B C1B 2.3264(19) . ?
Si1B Si2B 2.4282(7) . ?
N1B C1B 1.345(2) . ?
N1B C8B 1.476(2) . ?
C1B N2B 1.335(2) . ?
C1B C2B 1.489(2) . ?
Si2B N4B 1.8320(14) . ?
Si2B N3B 1.8427(15) . ?
Si2B C16B 2.2996(17) . ?
N2B C12B 1.478(2) . ?
C2B C7B 1.391(3) . ?
C2B C3B 1.396(3) . ?
N3B C16B 1.345(2) . ?
N3B C23B 1.488(2) . ?
C3B C4B 1.383(3) . ?
N4B C16B 1.337(2) . ?
N4B C27B 1.483(2) . ?
C4B C5B 1.380(4) . ?
C5B C6B 1.378(3) . ?
C6B C7B 1.395(3) . ?
C8B C9B 1.526(3) . ?
C8B C10B 1.530(3) . ?
C8B C11B 1.531(2) . ?
C12B C13B 1.517(3) . ?
C12B C15B 1.528(3) . ?
C12B C14B 1.537(3) . ?
C16B C17B 1.488(2) . ?
C17B C22B 1.394(2) . ?
C17B C18B 1.395(2) . ?
C18B C19B 1.392(2) . ?
C19B C20B 1.384(3) . ?
C20B C21B 1.381(3) . ?
C21B C22B 1.393(2) . ?
C23B C26B 1.523(2) . ?
C23B C25B 1.528(2) . ?
C23B C24B 1.531(2) . ?
C27B C30B 1.528(2) . ?
C27B C28B 1.528(2) . ?
C27B C29B 1.529(2) . ?
C31B C35B 1.474(2) . ?
C31B C32B 1.475(2) . ?
C31B C36B 1.559(2) . ?
C32B C33B 1.361(2) . ?
C33B C34B 1.500(2) . ?
C33B C40B 1.540(2) . ?
C34B C35B 1.362(2) . ?
C34B C44B 1.542(2) . ?
C36B C37B 1.526(3) . ?
C36B C38B 1.533(3) . ?
C36B C39B 1.543(3) . ?
C40B C42B 1.533(2) . ?
C40B C41B 1.537(3) . ?
C40B C43B 1.539(2) . ?
C44B C46B 1.536(3) . ?
C44B C45B 1.539(3) . ?
C44B C47B 1.541(3) . ?
C1C C2C 1.508(3) . ?
C2C C7C 1.387(3) . ?
C2C C3C 1.392(3) . ?
C3C C4C 1.383(3) . ?
C4C C5C 1.382(3) . ?
C5C C6C 1.381(3) . ?
C6C C7C 1.386(3) . ?
C1D C2D 1.502(4) . ?
C2D C7D 1.390(3) . ?
C2D C3D 1.391(3) . ?
C3D C4D 1.385(3) . ?
C4D C5D 1.380(3) . ?
C5D C6D 1.373(4) . ?
C6D C7D 1.386(3) . ?
C1E C2E 1.489(7) . ?
C2E C7E 1.385(3) . ?
C2E C3E 1.391(3) . ?
C3E C4E 1.390(3) . ?
C4E C5E 1.386(3) . ?
C5E C6E 1.373(4) . ?
C6E C7E 1.380(3) . ?
C1F C2F 1.487(6) . ?
C2F C7F 1.387(6) . ?
C2F C3F 1.392(8) . ?
C3F C4F 1.373(7) . ?
C4F C5F 1.374(6) . ?
C5F C6F 1.369(6) . ?
C6F C7F 1.381(7) . ?
C1G C2G 1.506(8) . ?
C2G C7G 1.375(9) . ?
C2G C3G 1.406(8) . ?
C3G C4G 1.374(8) . ?
C4G C5G 1.363(9) . ?
C5G C6G 1.390(8) . ?
C6G C7G 1.379(9) . ?
C1H C2H 1.490(5) . ?
C2H C3H 1.383(5) . ?
C2H C7H 1.402(5) . ?
C3H C4H 1.350(6) . ?
C4H C5H 1.327(6) . ?
C5H C6H 1.392(6) . ?
C6H C7H 1.404(6) . ?
C1I C2I 1.510(13) . ?
C2I C7I 1.367(12) . ?
C2I C3I 1.420(12) . ?
C3I C4I 1.367(13) . ?
C4I C5I 1.412(12) . ?
C5I C6I 1.356(12) . ?
C6I C7I 1.380(12) . ?

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
C31 Ga1 Cl2 108.80(5) . . ?
C31 Ga1 Cl1 108.09(6) . . ?
Cl2 Ga1 Cl1 103.75(2) . . ?
C31 Ga1 Si2 131.07(5) . . ?
Cl2 Ga1 Si2 98.87(2) . . ?
Cl1 Ga1 Si2 103.20(3) . . ?
N1 Si1 N2 69.60(7) . . ?
N1 Si1 C1 34.75(6) . . ?
N2 Si1 C1 35.39(6) . . ?
N1 Si1 Si2 104.78(5) . . ?
N2 Si1 Si2 104.90(5) . . ?
C1 Si1 Si2 112.79(5) . . ?
C1 N1 C8 131.35(15) . . ?
C1 N1 Si1 92.30(11) . . ?
C8 N1 Si1 135.86(13) . . ?
N1 C1 N2 105.49(15) . . ?
N1 C1 C2 126.96(16) . . ?
N2 C1 C2 127.53(16) . . ?
N1 C1 Si1 52.95(9) . . ?
N2 C1 Si1 53.55(9) . . ?
C2 C1 Si1 170.25(13) . . ?
N4 Si2 N3 71.33(6) . . ?
N4 Si2 C16 35.62(6) . . ?
N3 Si2 C16 35.80(6) . . ?
N4 Si2 Si1 118.91(5) . . ?
N3 Si2 Si1 107.59(5) . . ?
C16 Si2 Si1 120.78(5) . . ?
N4 Si2 Ga1 105.53(5) . . ?
N3 Si2 Ga1 106.97(5) . . ?
C16 Si2 Ga1 108.27(4) . . ?
Si1 Si2 Ga1 130.18(3) . . ?
C1 N2 C12 128.26(15) . . ?
C1 N2 Si1 91.06(11) . . ?
C12 N2 Si1 130.34(11) . . ?
C3 C2 C7 119.80(19) . . ?
C3 C2 C1 120.32(19) . . ?
C7 C2 C1 119.88(17) . . ?
C16 N3 C23 130.48(14) . . ?
C16 N3 Si2 90.96(10) . . ?
C23 N3 Si2 136.63(11) . . ?
C2 C3 C4 118.9(2) . . ?
C16 N4 C27 131.96(13) . . ?
C16 N4 Si2 91.82(10) . . ?
C27 N4 Si2 136.10(11) . . ?
C5 C4 C3 120.5(2) . . ?
C6 C5 C4 120.5(2) . . ?
C5 C6 C7 119.6(2) . . ?
C6 C7 C2 120.6(2) . . ?
N1 C8 C9 105.19(16) . . ?
N1 C8 C11 110.88(17) . . ?
C9 C8 C11 109.0(2) . . ?
N1 C8 C10 111.60(17) . . ?
C9 C8 C10 109.5(2) . . ?
C11 C8 C10 110.5(2) . . ?
N2 C12 C15 104.90(14) . . ?
N2 C12 C14 112.52(15) . . ?
C15 C12 C14 109.73(15) . . ?
N2 C12 C13 109.88(15) . . ?
C15 C12 C13 109.64(15) . . ?
C14 C12 C13 110.03(16) . . ?
N4 C16 N3 105.64(13) . . ?
N4 C16 C17 128.05(14) . . ?
N3 C16 C17 126.30(14) . . ?
N4 C16 Si2 52.56(8) . . ?
N3 C16 Si2 53.23(8) . . ?
C17 C16 Si2 175.67(12) . . ?
C22 C17 C18 120.21(15) . . ?
C22 C17 C16 120.13(15) . . ?
C18 C17 C16 119.66(15) . . ?
C19 C18 C17 119.33(16) . . ?
C20 C19 C18 120.34(17) . . ?
C19 C20 C21 120.23(16) . . ?
C20 C21 C22 119.87(17) . . ?
C17 C22 C21 119.98(16) . . ?
N3 C23 C25 105.10(14) . . ?
N3 C23 C26 111.42(14) . . ?
C25 C23 C26 109.43(16) . . ?
N3 C23 C24 111.33(14) . . ?
C25 C23 C24 108.79(14) . . ?
C26 C23 C24 110.60(16) . . ?
N4 C27 C30 104.98(13) . . ?
N4 C27 C28 110.45(14) . . ?
C30 C27 C28 109.66(15) . . ?
N4 C27 C29 110.99(13) . . ?
C30 C27 C29 109.41(15) . . ?
C28 C27 C29 111.15(14) . . ?
C32 C31 C35 101.41(14) . . ?
C32 C31 C36 116.46(15) . . ?
C35 C31 C36 115.42(15) . . ?
C32 C31 Ga1 104.74(11) . . ?
C35 C31 Ga1 100.77(11) . . ?
C36 C31 Ga1 115.84(11) . . ?
C33 C32 C31 112.65(16) . . ?
C32 C33 C34 106.67(15) . . ?
C32 C33 C40 120.96(16) . . ?
C34 C33 C40 132.26(15) . . ?
C35 C34 C33 106.86(15) . . ?
C35 C34 C44 120.92(16) . . ?
C33 C34 C44 132.14(15) . . ?
C34 C35 C31 112.34(16) . . ?
C38 C36 C37 109.72(16) . . ?
C38 C36 C39 108.70(17) . . ?
C37 C36 C39 107.79(16) . . ?
C38 C36 C31 111.00(15) . . ?
C37 C36 C31 111.53(16) . . ?
C39 C36 C31 108.00(15) . . ?
C42 C40 C41 109.73(16) . . ?
C42 C40 C33 114.00(15) . . ?
C41 C40 C33 110.78(15) . . ?
C42 C40 C43 105.37(15) . . ?
C41 C40 C43 107.40(16) . . ?
C33 C40 C43 109.23(15) . . ?
C46 C44 C34 112.62(15) . . ?
C46 C44 C45 106.16(16) . . ?
C34 C44 C45 110.19(15) . . ?
C46 C44 C47 111.28(17) . . ?
C34 C44 C47 110.68(16) . . ?
C45 C44 C47 105.59(16) . . ?
C31B Ga1B Cl1B 108.92(5) . . ?
C31B Ga1B Cl2B 109.96(6) . . ?
Cl1B Ga1B Cl2B 102.21(2) . . ?
C31B Ga1B Si2B 129.85(5) . . ?
Cl1B Ga1B Si2B 99.71(2) . . ?
Cl2B Ga1B Si2B 102.76(3) . . ?
N2B Si1B N1B 69.71(7) . . ?
N2B Si1B C1B 35.00(6) . . ?
N1B Si1B C1B 35.30(6) . . ?
N2B Si1B Si2B 105.67(5) . . ?
N1B Si1B Si2B 104.33(5) . . ?
C1B Si1B Si2B 113.21(5) . . ?
C1B N1B C8B 129.80(14) . . ?
C1B N1B Si1B 91.48(11) . . ?
C8B N1B Si1B 132.41(12) . . ?
N2B C1B N1B 105.12(14) . . ?
N2B C1B C2B 127.25(16) . . ?
N1B C1B C2B 127.55(15) . . ?
N2B C1B Si1B 52.99(9) . . ?
N1B C1B Si1B 53.23(8) . . ?
C2B C1B Si1B 168.47(12) . . ?
N4B Si2B N3B 71.23(6) . . ?
N4B Si2B C16B 35.54(6) . . ?
N3B Si2B C16B 35.79(6) . . ?
N4B Si2B Si1B 120.54(5) . . ?
N3B Si2B Si1B 108.35(5) . . ?
C16B Si2B Si1B 122.53(5) . . ?
N4B Si2B Ga1B 105.74(5) . . ?
N3B Si2B Ga1B 107.10(5) . . ?
C16B Si2B Ga1B 108.21(4) . . ?
Si1B Si2B Ga1B 128.36(3) . . ?
C1B N2B C12B 130.59(15) . . ?
C1B N2B Si1B 92.01(11) . . ?
C12B N2B Si1B 136.01(12) . . ?
C7B C2B C3B 119.97(18) . . ?
C7B C2B C1B 120.19(16) . . ?
C3B C2B C1B 119.83(17) . . ?
C16B N3B C23B 130.33(14) . . ?
C16B N3B Si2B 90.96(10) . . ?
C23B N3B Si2B 136.18(11) . . ?
C4B C3B C2B 120.1(2) . . ?
C16B N4B C27B 132.06(13) . . ?
C16B N4B Si2B 91.68(10) . . ?
C27B N4B Si2B 136.23(11) . . ?
C5B C4B C3B 119.8(2) . . ?
C6B C5B C4B 120.59(19) . . ?
C5B C6B C7B 120.2(2) . . ?
C2B C7B C6B 119.27(19) . . ?
N1B C8B C9B 104.52(14) . . ?
N1B C8B C10B 111.81(15) . . ?
C9B C8B C10B 109.77(16) . . ?
N1B C8B C11B 110.55(14) . . ?
C9B C8B C11B 109.93(16) . . ?
C10B C8B C11B 110.13(16) . . ?
N2B C12B C13B 105.28(15) . . ?
N2B C12B C15B 110.95(15) . . ?
C13B C12B C15B 109.67(17) . . ?
N2B C12B C14B 110.67(16) . . ?
C13B C12B C14B 109.90(19) . . ?
C15B C12B C14B 110.26(17) . . ?
N4B C16B N3B 105.82(14) . . ?
N4B C16B C17B 127.96(15) . . ?
N3B C16B C17B 126.19(15) . . ?
N4B C16B Si2B 52.78(8) . . ?
N3B C16B Si2B 53.24(8) . . ?
C17B C16B Si2B 174.60(12) . . ?
C22B C17B C18B 120.05(15) . . ?
C22B C17B C16B 119.05(15) . . ?
C18B C17B C16B 120.88(15) . . ?
C19B C18B C17B 119.70(17) . . ?
C20B C19B C18B 119.97(18) . . ?
C21B C20B C19B 120.57(17) . . ?
C20B C21B C22B 120.01(17) . . ?
C21B C22B C17B 119.68(17) . . ?
N3B C23B C26B 105.05(14) . . ?
N3B C23B C25B 110.97(14) . . ?
C26B C23B C25B 109.12(16) . . ?
N3B C23B C24B 112.02(14) . . ?
C26B C23B C24B 108.84(15) . . ?
C25B C23B C24B 110.63(15) . . ?
N4B C27B C30B 104.83(13) . . ?
N4B C27B C28B 110.96(14) . . ?
C30B C27B C28B 109.89(15) . . ?
N4B C27B C29B 110.80(14) . . ?
C30B C27B C29B 109.56(15) . . ?
C28B C27B C29B 110.64(15) . . ?
C35B C31B C32B 101.73(14) . . ?
C35B C31B C36B 117.07(15) . . ?
C32B C31B C36B 116.92(15) . . ?
C35B C31B Ga1B 104.67(11) . . ?
C32B C31B Ga1B 97.05(11) . . ?
C36B C31B Ga1B 116.50(11) . . ?
C33B C32B C31B 112.06(16) . . ?
C32B C33B C34B 107.02(15) . . ?
C32B C33B C40B 120.30(16) . . ?
C34B C33B C40B 132.67(15) . . ?
C35B C34B C33B 106.59(15) . . ?
C35B C34B C44B 121.40(15) . . ?
C33B C34B C44B 131.97(15) . . ?
C34B C35B C31B 112.40(15) . . ?
C37B C36B C38B 109.35(16) . . ?
C37B C36B C39B 108.62(16) . . ?
C38B C36B C39B 107.93(17) . . ?
C37B C36B C31B 111.14(16) . . ?
C38B C36B C31B 111.43(15) . . ?
C39B C36B C31B 108.27(15) . . ?
C42B C40B C41B 106.05(15) . . ?
C42B C40B C43B 110.77(16) . . ?
C41B C40B C43B 105.90(15) . . ?
C42B C40B C33B 112.79(14) . . ?
C41B C40B C33B 109.85(15) . . ?
C43B C40B C33B 111.13(14) . . ?
C46B C44B C45B 109.91(15) . . ?
C46B C44B C47B 105.68(15) . . ?
C45B C44B C47B 106.81(15) . . ?
C46B C44B C34B 113.07(15) . . ?
C45B C44B C34B 111.51(15) . . ?
C47B C44B C34B 109.51(14) . . ?
C7C C2C C3C 117.80(19) . . ?
C7C C2C C1C 120.8(2) . . ?
C3C C2C C1C 121.35(19) . . ?
C4C C3C C2C 121.2(2) . . ?
C5C C4C C3C 120.2(2) . . ?
C6C C5C C4C 119.3(2) . . ?
C5C C6C C7C 120.2(2) . . ?
C6C C7C C2C 121.2(2) . . ?
C7D C2D C3D 118.8(2) . . ?
C7D C2D C1D 121.4(3) . . ?
C3D C2D C1D 119.8(3) . . ?
C4D C3D C2D 120.2(2) . . ?
C5D C4D C3D 120.4(2) . . ?
C6D C5D C4D 119.9(2) . . ?
C5D C6D C7D 120.3(2) . . ?
C6D C7D C2D 120.5(2) . . ?
C7E C2E C3E 120.2(2) . . ?
C7E C2E C1E 121.2(4) . . ?
C3E C2E C1E 118.5(4) . . ?
C4E C3E C2E 118.8(2) . . ?
C5E C4E C3E 120.5(2) . . ?
C6E C5E C4E 120.3(2) . . ?
C5E C6E C7E 119.9(2) . . ?
C6E C7E C2E 120.4(2) . . ?
C7F C2F C3F 118.5(4) . . ?
C7F C2F C1F 121.7(4) . . ?
C3F C2F C1F 119.8(4) . . ?
C4F C3F C2F 119.4(6) . . ?
C3F C4F C5F 122.0(6) . . ?
C6F C5F C4F 118.9(5) . . ?
C5F C6F C7F 120.3(5) . . ?
C6F C7F C2F 121.0(5) . . ?
C7G C2G C3G 119.2(7) . . ?
C7G C2G C1G 120.6(7) . . ?
C3G C2G C1G 120.2(6) . . ?
C4G C3G C2G 119.9(7) . . ?
C5G C4G C3G 120.2(7) . . ?
C4G C5G C6G 120.6(6) . . ?
C7G C6G C5G 119.5(6) . . ?
C2G C7G C6G 120.5(8) . . ?
C3H C2H C7H 116.6(3) . . ?
C3H C2H C1H 121.2(4) . . ?
C7H C2H C1H 122.2(4) . . ?
C4H C3H C2H 123.8(4) . . ?
C5H C4H C3H 119.1(4) . . ?
C4H C5H C6H 122.0(4) . . ?
C5H C6H C7H 118.3(4) . . ?
C2H C7H C6H 120.0(4) . . ?
C7I C2I C3I 114.7(13) . . ?
C7I C2I C1I 124.3(14) . . ?
C3I C2I C1I 120.5(14) . . ?
C4I C3I C2I 119.1(14) . . ?
C3I C4I C5I 121.4(14) . . ?
C6I C5I C4I 119.3(14) . . ?
C5I C6I C7I 116.1(15) . . ?
C2I C7I C6I 124.4(15) . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.054

