# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_s21msh56
_database_code_depnum_ccdc_archive 'CCDC 2234315'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H62 Al N2 Si2, C11 H21 N2'
_chemical_formula_sum            'C57 H83 Al N4 Si2'
_chemical_formula_weight         907.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.00380(10)
_cell_length_b                   13.50320(10)
_cell_length_c                   25.41530(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.5190(10)
_cell_angle_gamma                90
_cell_volume                     5445.08(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27986
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8250
_cell_measurement_theta_min      4.4990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.075
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.945
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9554
_reflns_number_total             10831
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10831
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+1.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          
;
The hydrogen atoms attached to C31, C44 and C45 were each located, 
and refined subject to being a distance of 0.98 Å from the 
relevant parent atom. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44-H44 = C45-H45 = C31-H31
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.09263(2) 0.92684(3) 0.40336(2) 0.02692(9) Uani 1 1 d . . . . .
Si2 Si 0.31470(2) 0.92245(3) 0.47956(2) 0.02756(9) Uani 1 1 d . . . . .
Al1 Al 0.22071(2) 0.74021(3) 0.41459(2) 0.02354(9) Uani 1 1 d . . . . .
N1 N 0.14477(7) 0.82960(8) 0.37773(4) 0.0242(2) Uani 1 1 d . . . . .
N2 N 0.28499(7) 0.79937(8) 0.47349(4) 0.0244(2) Uani 1 1 d . . . . .
C1 C 0.12088(8) 0.80626(10) 0.32263(5) 0.0260(2) Uani 1 1 d . . . . .
C2 C 0.16100(9) 0.85426(11) 0.28322(5) 0.0310(3) Uani 1 1 d . . . . .
C3 C 0.13752(10) 0.83066(13) 0.22998(6) 0.0411(3) Uani 1 1 d . . . . .
H3 H 0.1648 0.8628 0.2037 0.049 Uiso 1 1 calc R U . . .
C4 C 0.07546(11) 0.76163(15) 0.21451(6) 0.0456(4) Uani 1 1 d . . . . .
H4 H 0.0603 0.7463 0.1780 0.055 Uiso 1 1 calc R U . . .
C5 C 0.03572(10) 0.71528(13) 0.25285(6) 0.0390(3) Uani 1 1 d . . . . .
H5 H -0.0071 0.6679 0.2423 0.047 Uiso 1 1 calc R U . . .
C6 C 0.05698(8) 0.73636(11) 0.30677(5) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.00678(9) 0.68533(11) 0.34580(5) 0.0324(3) Uani 1 1 d . . . . .
H7 H 0.0314 0.7057 0.3824 0.039 Uiso 1 1 calc R U . . .
C8 C 0.01179(11) 0.57198(12) 0.34283(7) 0.0427(3) Uani 1 1 d . . . . .
H8A H -0.0113 0.5499 0.3071 0.064 Uiso 1 1 calc R U . . .
H8B H -0.0209 0.5427 0.3689 0.064 Uiso 1 1 calc R U . . .
H8C H 0.0708 0.5510 0.3505 0.064 Uiso 1 1 calc R U . . .
C9 C -0.08560(10) 0.71836(14) 0.33750(7) 0.0448(4) Uani 1 1 d . . . . .
H9A H -0.0885 0.7905 0.3408 0.067 Uiso 1 1 calc R U . . .
H9B H -0.1157 0.6872 0.3643 0.067 Uiso 1 1 calc R U . . .
H9C H -0.1117 0.6984 0.3020 0.067 Uiso 1 1 calc R U . . .
C10 C 0.22704(9) 0.93382(11) 0.29686(6) 0.0344(3) Uani 1 1 d . . . . .
H10 H 0.2372 0.9393 0.3364 0.041 Uiso 1 1 calc R U . . .
C11 C 0.19597(12) 1.03478(14) 0.27518(9) 0.0553(4) Uani 1 1 d . . . . .
H11A H 0.2381 1.0854 0.2871 0.083 Uiso 1 1 calc R U . . .
H11B H 0.1427 1.0510 0.2883 0.083 Uiso 1 1 calc R U . . .
H11C H 0.1872 1.0326 0.2363 0.083 Uiso 1 1 calc R U . . .
C12 C 0.31151(10) 0.91011(13) 0.27789(7) 0.0428(3) Uani 1 1 d . . . . .
H12A H 0.3038 0.9049 0.2391 0.064 Uiso 1 1 calc R U . . .
H12B H 0.3330 0.8472 0.2934 0.064 Uiso 1 1 calc R U . . .
H12C H 0.3519 0.9631 0.2890 0.064 Uiso 1 1 calc R U . . .
C13 C 0.01219(10) 0.98305(12) 0.35143(6) 0.0404(3) Uani 1 1 d . . . . .
H13A H 0.0392 1.0013 0.3204 0.061 Uiso 1 1 calc R U . . .
H13B H -0.0119 1.0423 0.3659 0.061 Uiso 1 1 calc R U . . .
H13C H -0.0327 0.9349 0.3409 0.061 Uiso 1 1 calc R U . . .
C14 C 0.03350(10) 0.88510(12) 0.45818(6) 0.0392(3) Uani 1 1 d . . . . .
H14A H -0.0023 0.8285 0.4461 0.059 Uiso 1 1 calc R U . . .
H14B H -0.0018 0.9394 0.4682 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0736 0.8655 0.4889 0.059 Uiso 1 1 calc R U . . .
C15 C 0.16397(9) 1.03129(10) 0.42975(6) 0.0348(3) Uani 1 1 d . . . . .
H15A H 0.1982 1.0508 0.4017 0.042 Uiso 1 1 calc R U . . .
H15B H 0.1282 1.0887 0.4362 0.042 Uiso 1 1 calc R U . . .
C16 C 0.22440(10) 1.01151(10) 0.48092(6) 0.0357(3) Uani 1 1 d . . . . .
H16A H 0.1901 0.9874 0.5080 0.043 Uiso 1 1 calc R U . . .
H16B H 0.2486 1.0760 0.4937 0.043 Uiso 1 1 calc R U . . .
C17 C 0.37559(10) 0.96504(12) 0.42506(6) 0.0386(3) Uani 1 1 d . . . . .
H17A H 0.4339 0.9415 0.4323 0.058 Uiso 1 1 calc R U . . .
H17B H 0.3751 1.0376 0.4235 0.058 Uiso 1 1 calc R U . . .
H17C H 0.3494 0.9382 0.3910 0.058 Uiso 1 1 calc R U . . .
C18 C 0.38222(9) 0.94436(11) 0.54491(6) 0.0360(3) Uani 1 1 d . . . . .
H18A H 0.3502 0.9276 0.5740 0.054 Uiso 1 1 calc R U . . .
H18B H 0.3989 1.0142 0.5476 0.054 Uiso 1 1 calc R U . . .
H18C H 0.4327 0.9027 0.5471 0.054 Uiso 1 1 calc R U . . .
C19 C 0.32326(8) 0.73459(9) 0.51468(5) 0.0263(2) Uani 1 1 d . . . . .
C20 C 0.40587(9) 0.69818(10) 0.51403(5) 0.0294(3) Uani 1 1 d . . . . .
C21 C 0.44416(10) 0.64250(12) 0.55695(6) 0.0372(3) Uani 1 1 d . . . . .
H21 H 0.5002 0.6195 0.5567 0.045 Uiso 1 1 calc R U . . .
C22 C 0.40241(11) 0.62011(13) 0.59964(6) 0.0439(4) Uani 1 1 d . . . . .
H22 H 0.4300 0.5843 0.6291 0.053 Uiso 1 1 calc R U . . .
C23 C 0.31987(11) 0.65057(12) 0.59888(6) 0.0398(3) Uani 1 1 d . . . . .
H23 H 0.2903 0.6332 0.6276 0.048 Uiso 1 1 calc R U . . .
C24 C 0.27898(9) 0.70602(10) 0.55716(5) 0.0304(3) Uani 1 1 d . . . . .
C25 C 0.45499(8) 0.71447(11) 0.46748(6) 0.0319(3) Uani 1 1 d . . . . .
H25 H 0.4177 0.7507 0.4392 0.038 Uiso 1 1 calc R U . . .
C26 C 0.53452(10) 0.77676(13) 0.48245(7) 0.0418(3) Uani 1 1 d . . . . .
H26A H 0.5189 0.8412 0.4960 0.063 Uiso 1 1 calc R U . . .
H26B H 0.5631 0.7867 0.4510 0.063 Uiso 1 1 calc R U . . .
H26C H 0.5725 0.7423 0.5099 0.063 Uiso 1 1 calc R U . . .
C27 C 0.47892(10) 0.61508(12) 0.44439(6) 0.0387(3) Uani 1 1 d . . . . .
H27A H 0.5170 0.5790 0.4711 0.058 Uiso 1 1 calc R U . . .
H27B H 0.5072 0.6269 0.4130 0.058 Uiso 1 1 calc R U . . .
H27C H 0.4279 0.5757 0.4343 0.058 Uiso 1 1 calc R U . . .
C28 C 0.18783(9) 0.73541(11) 0.55849(5) 0.0336(3) Uani 1 1 d . . . . .
H28 H 0.1641 0.7559 0.5218 0.040 Uiso 1 1 calc R U . . .
C29 C 0.18142(11) 0.82429(13) 0.59495(6) 0.0436(4) Uani 1 1 d . . . . .
H29A H 0.2038 0.8062 0.6314 0.065 Uiso 1 1 calc R U . . .
H29B H 0.1223 0.8441 0.5936 0.065 Uiso 1 1 calc R U . . .
H29C H 0.2141 0.8796 0.5832 0.065 Uiso 1 1 calc R U . . .
C30 C 0.13363(10) 0.64994(13) 0.57477(6) 0.0424(4) Uani 1 1 d . . . . .
H30A H 0.1387 0.5930 0.5515 0.064 Uiso 1 1 calc R U . . .
H30B H 0.0746 0.6710 0.5716 0.064 Uiso 1 1 calc R U . . .
H30C H 0.1529 0.6312 0.6116 0.064 Uiso 1 1 calc R U . . .
C42 C 0.29124(8) 0.68953(10) 0.36121(5) 0.0288(3) Uani 1 1 d . . . . .
C43 C 0.32719(9) 0.65322(11) 0.32725(6) 0.0338(3) Uani 1 1 d . . . . .
C44 C 0.17104(9) 0.61837(10) 0.44155(5) 0.0300(3) Uani 1 1 d D . . . .
H44 H 0.1122(5) 0.6143(14) 0.4484(7) 0.039(5) Uiso 1 1 d D . . . .
C45 C 0.21768(9) 0.53855(11) 0.45433(6) 0.0336(3) Uani 1 1 d D . . . .
H45 H 0.2774(5) 0.5397(15) 0.4490(8) 0.047(5) Uiso 1 1 d D . . . .
C46 C 0.37087(9) 0.61639(12) 0.28527(6) 0.0346(3) Uani 1 1 d . . . . .
C47 C 0.43002(10) 0.53989(12) 0.29434(6) 0.0383(3) Uani 1 1 d . . . . .
H47 H 0.4397 0.5093 0.3282 0.046 Uiso 1 1 calc R U . . .
C48 C 0.47459(11) 0.50852(14) 0.25410(7) 0.0459(4) Uani 1 1 d . . . . .
H48 H 0.5144 0.4563 0.2606 0.055 Uiso 1 1 calc R U . . .
C49 C 0.46141(12) 0.55280(15) 0.20454(7) 0.0498(4) Uani 1 1 d . . . . .
H49 H 0.4930 0.5321 0.1773 0.060 Uiso 1 1 calc R U . . .
C50 C 0.40199(12) 0.62750(15) 0.19482(6) 0.0494(4) Uani 1 1 d . . . . .
H50 H 0.3923 0.6576 0.1608 0.059 Uiso 1 1 calc R U . . .
C51 C 0.35683(11) 0.65824(13) 0.23469(6) 0.0432(4) Uani 1 1 d . . . . .
H51 H 0.3156 0.7087 0.2275 0.052 Uiso 1 1 calc R U . . .
C52 C 0.19401(9) 0.44484(10) 0.47851(5) 0.0315(3) Uani 1 1 d . . . . .
C53 C 0.25707(9) 0.38130(12) 0.50129(6) 0.0380(3) Uani 1 1 d . . . . .
H53 H 0.3144 0.4003 0.5023 0.046 Uiso 1 1 calc R U . . .
C54 C 0.23785(10) 0.29075(12) 0.52261(7) 0.0411(3) Uani 1 1 d . . . . .
H54 H 0.2819 0.2482 0.5376 0.049 Uiso 1 1 calc R U . . .
C55 C 0.15507(11) 0.26255(12) 0.52199(7) 0.0414(3) Uani 1 1 d . . . . .
H55 H 0.1417 0.1999 0.5357 0.050 Uiso 1 1 calc R U . . .
C56 C 0.09134(10) 0.32625(13) 0.50114(7) 0.0452(4) Uani 1 1 d . . . . .
H56 H 0.0341 0.3083 0.5019 0.054 Uiso 1 1 calc R U . . .
C57 C 0.11049(10) 0.41607(12) 0.47916(7) 0.0397(3) Uani 1 1 d . . . . .
H57 H 0.0662 0.4585 0.4644 0.048 Uiso 1 1 calc R U . . .
N3 N 0.73260(9) 0.85050(12) 0.21716(5) 0.0441(3) Uani 1 1 d . . . . .
N4 N 0.68932(9) 0.80608(10) 0.29071(5) 0.0397(3) Uani 1 1 d . . . . .
C31 C 0.68511(12) 0.78586(14) 0.23932(7) 0.0462(4) Uani 1 1 d D . . . .
H31 H 0.6487(12) 0.7342(12) 0.2219(8) 0.059(6) Uiso 1 1 d D . . . .
C32 C 0.74757(13) 0.8513(2) 0.16054(7) 0.0631(6) Uani 1 1 d . . . . .
H32 H 0.7474 0.9217 0.1482 0.076 Uiso 1 1 calc R U . . .
C33 C 0.83327(15) 0.8064(2) 0.15540(8) 0.0689(6) Uani 1 1 d . . . . .
H33A H 0.8768 0.8408 0.1794 0.103 Uiso 1 1 calc R U . . .
H33B H 0.8453 0.8136 0.1188 0.103 Uiso 1 1 calc R U . . .
H33C H 0.8330 0.7360 0.1647 0.103 Uiso 1 1 calc R U . . .
C34 C 0.67746(18) 0.7967(3) 0.12707(8) 0.1041(12) Uani 1 1 d . . . . .
H34A H 0.6796 0.7264 0.1367 0.156 Uiso 1 1 calc R U . . .
H34B H 0.6842 0.8038 0.0895 0.156 Uiso 1 1 calc R U . . .
H34C H 0.6230 0.8245 0.1333 0.156 Uiso 1 1 calc R U . . .
C35 C 0.76847(10) 0.91476(12) 0.25598(7) 0.0414(3) Uani 1 1 d . . . . .
C36 C 0.82626(11) 0.99718(16) 0.24585(9) 0.0587(5) Uani 1 1 d . . . . .
H36A H 0.8822 0.9703 0.2424 0.088 Uiso 1 1 calc R U . . .
H36B H 0.8307 1.0440 0.2755 0.088 Uiso 1 1 calc R U . . .
H36C H 0.8039 1.0314 0.2130 0.088 Uiso 1 1 calc R U . . .
C37 C 0.74111(10) 0.88681(11) 0.30224(6) 0.0377(3) Uani 1 1 d . . . . .
C38 C 0.75975(12) 0.92936(14) 0.35642(8) 0.0520(4) Uani 1 1 d . . . . .
H38A H 0.7070 0.9493 0.3691 0.078 Uiso 1 1 calc R U . . .
H38B H 0.7964 0.9873 0.3554 0.078 Uiso 1 1 calc R U . . .
H38C H 0.7882 0.8795 0.3805 0.078 Uiso 1 1 calc R U . . .
C39 C 0.64363(12) 0.75167(13) 0.32926(7) 0.0464(4) Uani 1 1 d . . . . .
H39 H 0.6635 0.7787 0.3654 0.056 Uiso 1 1 calc R U . . .
C40 C 0.66571(14) 0.64321(15) 0.32982(9) 0.0604(5) Uani 1 1 d . . . . .
H40A H 0.6421 0.6130 0.2961 0.091 Uiso 1 1 calc R U . . .
H40B H 0.6423 0.6105 0.3590 0.091 Uiso 1 1 calc R U . . .
H40C H 0.7271 0.6356 0.3347 0.091 Uiso 1 1 calc R U . . .
C41 C 0.55009(14) 0.77135(17) 0.31783(10) 0.0648(6) Uani 1 1 d . . . . .
H41A H 0.5398 0.8428 0.3193 0.097 Uiso 1 1 calc R U . . .
H41B H 0.5210 0.7376 0.3444 0.097 Uiso 1 1 calc R U . . .
H41C H 0.5288 0.7464 0.2824 0.097 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
Si1 N1 1.7283(11) . ?
Si1 C13 1.8790(15) . ?
Si1 C14 1.8707(15) . ?
Si1 C15 1.8821(15) . ?
Si2 N2 1.7301(11) . ?
Si2 C16 1.8838(15) . ?
Si2 C17 1.8849(15) . ?
Si2 C18 1.8825(14) . ?
Al1 N1 1.8745(11) . ?
Al1 N2 1.8799(11) . ?
Al1 C42 1.9959(14) . ?
Al1 C44 1.9876(14) . ?
N1 C1 1.4376(16) . ?
N2 C19 1.4383(16) . ?
C1 C2 1.4156(19) . ?
C1 C6 1.4111(19) . ?
C2 C3 1.393(2) . ?
C2 C10 1.515(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3974(19) . ?
C6 C7 1.5208(19) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(2) . ?
C7 C9 1.532(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.529(2) . ?
C10 C12 1.527(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4126(19) . ?
C19 C24 1.4201(19) . ?
C20 C21 1.398(2) . ?
C20 C25 1.5197(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 C28 1.516(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.531(2) . ?
C25 C27 1.533(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.528(2) . ?
C28 C30 1.533(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 C43 1.203(2) . ?
C43 C46 1.439(2) . ?
C44 H44 0.981(5) . ?
C44 C45 1.327(2) . ?
C45 H45 0.982(5) . ?
C45 C52 1.4777(19) . ?
C46 C47 1.400(2) . ?
C46 C51 1.395(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(2) . ?
C52 C57 1.394(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(2) . ?
C57 H57 0.9500 . ?
N3 C31 1.330(2) . ?
N3 C32 1.489(2) . ?
N3 C35 1.381(2) . ?
N4 C31 1.327(2) . ?
N4 C37 1.377(2) . ?
N4 C39 1.491(2) . ?
C31 H31 0.977(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.521(3) . ?
C32 C34 1.509(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.491(2) . ?
C35 C37 1.361(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.486(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.506(3) . ?
C39 C41 1.511(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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 C13 111.24(6) . . ?
N1 Si1 C14 111.59(6) . . ?
N1 Si1 C15 113.79(6) . . ?
C13 Si1 C15 105.99(7) . . ?
C14 Si1 C13 106.14(8) . . ?
C14 Si1 C15 107.63(7) . . ?
N2 Si2 C16 114.36(6) . . ?
N2 Si2 C17 112.95(6) . . ?
N2 Si2 C18 110.43(6) . . ?
C16 Si2 C17 106.88(7) . . ?
C18 Si2 C16 103.69(7) . . ?
C18 Si2 C17 107.95(7) . . ?
N1 Al1 N2 112.07(5) . . ?
N1 Al1 C42 105.57(5) . . ?
N1 Al1 C44 116.28(6) . . ?
N2 Al1 C42 112.81(5) . . ?
N2 Al1 C44 106.21(5) . . ?
C44 Al1 C42 103.76(6) . . ?
Si1 N1 Al1 127.91(6) . . ?
C1 N1 Si1 116.98(8) . . ?
C1 N1 Al1 114.71(8) . . ?
Si2 N2 Al1 126.49(6) . . ?
C19 N2 Si2 115.68(8) . . ?
C19 N2 Al1 117.24(8) . . ?
C2 C1 N1 120.09(12) . . ?
C6 C1 N1 121.03(11) . . ?
C6 C1 C2 118.88(12) . . ?
C1 C2 C10 122.02(12) . . ?
C3 C2 C1 119.53(14) . . ?
C3 C2 C10 118.41(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.55(14) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.03(13) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.61(14) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.79(12) . . ?
C5 C6 C1 119.39(13) . . ?
C5 C6 C7 117.76(13) . . ?
C6 C7 H7 107.7 . . ?
C6 C7 C8 112.60(12) . . ?
C6 C7 C9 111.15(13) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.83(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10 107.4 . . ?
C2 C10 C11 111.44(13) . . ?
C2 C10 C12 113.51(13) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 109.43(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 108.0 . . ?
Si1 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 Si1 117.12(10) . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
Si2 C16 H16A 107.4 . . ?
Si2 C16 H16B 107.4 . . ?
C15 C16 Si2 119.60(10) . . ?
C15 C16 H16A 107.4 . . ?
C15 C16 H16B 107.4 . . ?
H16A C16 H16B 107.0 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.88(12) . . ?
C20 C19 C24 118.38(12) . . ?
C24 C19 N2 120.74(12) . . ?
C19 C20 C25 122.62(12) . . ?
C21 C20 C19 119.55(13) . . ?
C21 C20 C25 117.81(13) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.54(14) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.97(13) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.67(14) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C28 121.55(12) . . ?
C23 C24 C19 119.63(13) . . ?
C23 C24 C28 118.83(13) . . ?
C20 C25 H25 108.0 . . ?
C20 C25 C26 112.57(12) . . ?
C20 C25 C27 110.60(12) . . ?
C26 C25 H25 108.0 . . ?
C26 C25 C27 109.56(12) . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C29 111.12(12) . . ?
C24 C28 C30 112.89(13) . . ?
C29 C28 H28 107.5 . . ?
C29 C28 C30 110.03(12) . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C42 Al1 173.62(13) . . ?
C42 C43 C46 176.15(17) . . ?
Al1 C44 H44 122.9(11) . . ?
C45 C44 Al1 121.27(11) . . ?
C45 C44 H44 115.7(11) . . ?
C44 C45 H45 118.6(12) . . ?
C44 C45 C52 129.10(14) . . ?
C52 C45 H45 112.2(12) . . ?
C47 C46 C43 121.11(14) . . ?
C51 C46 C43 120.53(14) . . ?
C51 C46 C47 118.34(14) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.37(15) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.44(16) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.70(15) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.99(16) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.4 . . ?
C50 C51 C46 121.12(16) . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C45 119.31(13) . . ?
C53 C52 C57 117.87(13) . . ?
C57 C52 C45 122.81(13) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.31(14) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.08(14) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.46(14) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.45(15) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.76(14) . . ?
C56 C57 H57 119.6 . . ?
C31 N3 C32 125.96(17) . . ?
C31 N3 C35 108.47(14) . . ?
C35 N3 C32 125.53(16) . . ?
C31 N4 C37 108.88(14) . . ?
C31 N4 C39 125.40(14) . . ?
C37 N4 C39 125.70(13) . . ?
N3 C31 H31 128.1(13) . . ?
N4 C31 N3 108.88(15) . . ?
N4 C31 H31 122.9(13) . . ?
N3 C32 H32 108.4 . . ?
N3 C32 C33 109.93(15) . . ?
N3 C32 C34 109.83(18) . . ?
C33 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C34 C32 C33 111.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.70(17) . . ?
C37 C35 N3 107.00(14) . . ?
C37 C35 C36 129.30(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 123.05(15) . . ?
C35 C37 N4 106.77(14) . . ?
C35 C37 C38 130.18(16) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 107.4 . . ?
N4 C39 C40 110.54(15) . . ?
N4 C39 C41 110.23(15) . . ?
C40 C39 H39 107.4 . . ?
C40 C39 C41 113.47(17) . . ?
C41 C39 H39 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
Si1 N1 C1 C2 88.32(13) . . . . ?
Si1 N1 C1 C6 -91.08(13) . . . . ?
Si1 C15 C16 Si2 68.86(14) . . . . ?
Si2 N2 C19 C20 -80.06(13) . . . . ?
Si2 N2 C19 C24 99.68(12) . . . . ?
Al1 N1 C1 C2 -98.36(12) . . . . ?
Al1 N1 C1 C6 82.24(13) . . . . ?
Al1 N2 C19 C20 91.74(13) . . . . ?
Al1 N2 C19 C24 -88.52(13) . . . . ?
Al1 C44 C45 C52 174.94(12) . . . . ?
N1 Si1 C15 C16 -70.02(12) . . . . ?
N1 Al1 N2 Si2 -30.06(9) . . . . ?
N1 Al1 N2 C19 159.14(9) . . . . ?
N1 C1 C2 C3 179.72(13) . . . . ?
N1 C1 C2 C10 -2.52(19) . . . . ?
N1 C1 C6 C5 -179.72(13) . . . . ?
N1 C1 C6 C7 3.0(2) . . . . ?
N2 Si2 C16 C15 -71.80(13) . . . . ?
N2 Al1 N1 Si1 -33.05(9) . . . . ?
N2 Al1 N1 C1 154.50(9) . . . . ?
N2 C19 C20 C21 174.40(12) . . . . ?
N2 C19 C20 C25 -7.37(19) . . . . ?
N2 C19 C24 C23 -174.34(13) . . . . ?
N2 C19 C24 C28 5.06(19) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C10 C11 -113.38(16) . . . . ?
C1 C2 C10 C12 122.52(15) . . . . ?
C1 C6 C7 C8 -123.84(14) . . . . ?
C1 C6 C7 C9 112.44(15) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C1 C6 C7 -176.40(12) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C2 C10 C11 64.41(19) . . . . ?
C3 C2 C10 C12 -59.69(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C7 177.06(15) . . . . ?
C5 C6 C7 C8 58.83(18) . . . . ?
C5 C6 C7 C9 -64.88(17) . . . . ?
C6 C1 C2 C3 -0.9(2) . . . . ?
C6 C1 C2 C10 176.89(12) . . . . ?
C10 C2 C3 C4 -177.50(15) . . . . ?
C13 Si1 N1 Al1 -172.05(8) . . . . ?
C13 Si1 N1 C1 0.25(12) . . . . ?
C13 Si1 C15 C16 167.41(11) . . . . ?
C14 Si1 N1 Al1 -53.71(10) . . . . ?
C14 Si1 N1 C1 118.59(10) . . . . ?
C14 Si1 C15 C16 54.17(13) . . . . ?
C15 Si1 N1 Al1 68.32(9) . . . . ?
C15 Si1 N1 C1 -119.38(10) . . . . ?
C16 Si2 N2 Al1 65.77(9) . . . . ?
C16 Si2 N2 C19 -123.30(10) . . . . ?
C17 Si2 N2 Al1 -56.76(9) . . . . ?
C17 Si2 N2 C19 114.17(10) . . . . ?
C17 Si2 C16 C15 53.98(13) . . . . ?
C18 Si2 N2 Al1 -177.75(7) . . . . ?
C18 Si2 N2 C19 -6.82(11) . . . . ?
C18 Si2 C16 C15 167.89(11) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C19 C20 C25 C26 116.54(14) . . . . ?
C19 C20 C25 C27 -120.53(14) . . . . ?
C19 C24 C28 C29 -100.06(15) . . . . ?
C19 C24 C28 C30 135.77(13) . . . . ?
C20 C19 C24 C23 5.4(2) . . . . ?
C20 C19 C24 C28 -175.19(12) . . . . ?
C20 C21 C22 C23 2.3(3) . . . . ?
C21 C20 C25 C26 -65.20(17) . . . . ?
C21 C20 C25 C27 57.73(17) . . . . ?
C21 C22 C23 C24 -2.3(3) . . . . ?
C22 C23 C24 C19 -1.6(2) . . . . ?
C22 C23 C24 C28 178.96(15) . . . . ?
C23 C24 C28 C29 79.35(17) . . . . ?
C23 C24 C28 C30 -44.82(18) . . . . ?
C24 C19 C20 C21 -5.3(2) . . . . ?
C24 C19 C20 C25 172.89(12) . . . . ?
C25 C20 C21 C22 -176.79(15) . . . . ?
C42 Al1 N1 Si1 -156.23(8) . . . . ?
C42 Al1 N1 C1 31.32(10) . . . . ?
C42 Al1 N2 Si2 88.94(8) . . . . ?
C42 Al1 N2 C19 -81.86(10) . . . . ?
C43 C46 C47 C48 -176.84(15) . . . . ?
C43 C46 C51 C50 176.16(16) . . . . ?
C44 Al1 N1 Si1 89.37(9) . . . . ?
C44 Al1 N1 C1 -83.08(10) . . . . ?
C44 Al1 N2 Si2 -158.05(7) . . . . ?
C44 Al1 N2 C19 31.15(11) . . . . ?
C44 C45 C52 C53 -163.22(16) . . . . ?
C44 C45 C52 C57 17.5(2) . . . . ?
C45 C52 C53 C54 -177.45(15) . . . . ?
C45 C52 C57 C56 178.37(16) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C46 C51 C50 -2.1(3) . . . . ?
C47 C48 C49 C50 -1.4(3) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C49 C50 C51 C46 1.1(3) . . . . ?
C51 C46 C47 C48 1.4(2) . . . . ?
C52 C53 C54 C55 -0.7(3) . . . . ?
C53 C52 C57 C56 -1.0(2) . . . . ?
C53 C54 C55 C56 -1.6(3) . . . . ?
C54 C55 C56 C57 2.5(3) . . . . ?
C55 C56 C57 C52 -1.2(3) . . . . ?
C57 C52 C53 C54 1.9(2) . . . . ?
N3 C35 C37 N4 0.11(17) . . . . ?
N3 C35 C37 C38 179.88(16) . . . . ?
C31 N3 C32 C33 -101.1(2) . . . . ?
C31 N3 C32 C34 22.2(3) . . . . ?
C31 N3 C35 C36 179.65(16) . . . . ?
C31 N3 C35 C37 0.01(19) . . . . ?
C31 N4 C37 C35 -0.19(19) . . . . ?
C31 N4 C37 C38 -179.98(16) . . . . ?
C31 N4 C39 C40 57.3(2) . . . . ?
C31 N4 C39 C41 -68.9(2) . . . . ?
C32 N3 C31 N4 177.63(16) . . . . ?
C32 N3 C35 C36 1.9(3) . . . . ?
C32 N3 C35 C37 -177.76(16) . . . . ?
C35 N3 C31 N4 -0.1(2) . . . . ?
C35 N3 C32 C33 76.3(3) . . . . ?
C35 N3 C32 C34 -160.5(2) . . . . ?
C36 C35 C37 N4 -179.50(16) . . . . ?
C36 C35 C37 C38 0.3(3) . . . . ?
C37 N4 C31 N3 0.2(2) . . . . ?
C37 N4 C39 C40 -124.33(18) . . . . ?
C37 N4 C39 C41 109.4(2) . . . . ?
C39 N4 C31 N3 178.80(16) . . . . ?
C39 N4 C37 C35 -178.78(15) . . . . ?
C39 N4 C37 C38 1.4(3) . . . . ?

####################################################################### 
# 
# 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_s21msh75
_database_code_depnum_ccdc_archive 'CCDC 2234319'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H88 Al Cu N4 Si2'
_chemical_formula_sum            'C53 H88 Al Cu N4 Si2'
_chemical_formula_weight         927.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.41970(10)
_cell_length_b                   13.52450(10)
_cell_length_c                   19.68390(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.1510(10)
_cell_angle_gamma                90
_cell_volume                     5552.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33935
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7130
_cell_measurement_theta_min      4.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.066
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49961
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.852
_diffrn_reflns_theta_min         3.895
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.782
_reflns_number_gt                9739
_reflns_number_total             9866
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 4209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.7668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          
;
Structural refinement was unremarkable with the exception of disorder 
modelling for C46-C49, inclusive, which were each treated as being 
split over two sites in an 85:25 ratio. While there was some 
comparative smearing of electron density evident for C50-C53, 
this was not positionally divergent enough to lend itself to 
ready modelling.
Distance and ADP restraints were employed in the disordered 
region to assist convergence.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C46 \\sim C43-C46A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.005
 C48-C47 \\sim C48A-C47A
 with sigma of 0.005
 C46-C43 \\sim C46A-C43
 with sigma of 0.005
 C47A-C46A \\sim C47-C46
 with sigma of 0.005
 C47-C49 \\sim C47A-C49A
 with sigma of 0.005
 C46-C48 \\sim C46A-C48A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C47A \\sim C48A \\sim C49A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
Uanis(C46A) = Uanis(C46)
4. Others
 Fixed Sof: C46(0.85) H46A(0.85) H46B(0.85) C47(0.85) H47A(0.85) H47B(0.85)
 C48(0.85) H48A(0.85) H48B(0.85) C49(0.85) H49A(0.85) H49B(0.85) H49C(0.85)
 C46A(0.15) H46C(0.15) H46D(0.15) C47A(0.15) H47C(0.15) H47D(0.15) C48A(0.15)
 H48C(0.15) H48D(0.15) C49A(0.15) H49D(0.15) H49E(0.15) H49F(0.15)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C46A(H46C,H46D),
 C47A(H47C,H47D), C48A(H48C,H48D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C53(H53A,H53B,
 H53C), C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.52049(2) 0.31330(2) 0.55282(2) 0.02815(9) Uani 1 1 d . . . . .
Si1 Si 0.44286(3) 0.02452(5) 0.32904(4) 0.03215(14) Uani 1 1 d . . . . .
Si2 Si 0.57956(3) -0.08600(4) 0.47169(3) 0.03022(14) Uani 1 1 d . . . . .
Al1 Al 0.50921(3) 0.12650(4) 0.47176(3) 0.02121(12) Uani 1 1 d . . . . .
N1 N 0.43878(9) 0.08397(14) 0.40573(11) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.57786(9) 0.03945(13) 0.48864(10) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.60050(11) 0.45949(17) 0.64717(13) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.50312(11) 0.51021(15) 0.61567(13) 0.0365(5) Uani 1 1 d . . . . .
C1 C 0.37598(11) 0.10753(18) 0.41544(14) 0.0314(5) Uani 1 1 d . . . . .
C2 C 0.34591(12) 0.1979(2) 0.39109(15) 0.0371(6) Uani 1 1 d . . . . .
C3 C 0.28339(13) 0.2153(2) 0.39789(17) 0.0470(7) Uani 1 1 d . . . . .
H3 H 0.2634 0.2745 0.3814 0.056 Uiso 1 1 calc R U . . .
C4 C 0.25052(13) 0.1476(3) 0.4283(2) 0.0551(8) Uani 1 1 d . . . . .
H4 H 0.2085 0.1599 0.4311 0.066 Uiso 1 1 calc R U . . .
C5 C 0.28037(15) 0.0614(3) 0.4546(2) 0.0554(8) Uani 1 1 d . . . . .
H5 H 0.2587 0.0165 0.4766 0.066 Uiso 1 1 calc R U . . .
C6 C 0.34268(13) 0.0399(2) 0.44874(18) 0.0428(6) Uani 1 1 d . . . . .
C7 C 0.38009(12) 0.2786(2) 0.36026(15) 0.0413(6) Uani 1 1 d . . . . .
H7 H 0.4242 0.2566 0.3630 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3493(2) 0.2996(3) 0.2839(2) 0.0703(11) Uani 1 1 d . . . . .
H8A H 0.3053 0.3181 0.2795 0.106 Uiso 1 1 calc R U . . .
H8B H 0.3514 0.2414 0.2566 0.106 Uiso 1 1 calc R U . . .
H8C H 0.3719 0.3526 0.2675 0.106 Uiso 1 1 calc R U . . .
C9 C 0.38296(16) 0.3736(2) 0.4031(2) 0.0593(10) Uani 1 1 d . . . . .
H9A H 0.4083 0.4220 0.3859 0.089 Uiso 1 1 calc R U . . .
H9B H 0.4020 0.3598 0.4512 0.089 Uiso 1 1 calc R U . . .
H9C H 0.3404 0.3988 0.3991 0.089 Uiso 1 1 calc R U . . .
C10 C 0.37335(15) -0.0560(2) 0.4803(2) 0.0539(8) Uani 1 1 d . . . . .
H10 H 0.4168 -0.0581 0.4720 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3799(2) -0.0598(4) 0.5588(3) 0.0812(14) Uani 1 1 d . . . . .
H11A H 0.4059 -0.0055 0.5803 0.122 Uiso 1 1 calc R U . . .
H11B H 0.3997 -0.1210 0.5767 0.122 Uiso 1 1 calc R U . . .
H11C H 0.3381 -0.0553 0.5688 0.122 Uiso 1 1 calc R U . . .
C12 C 0.3372(2) -0.1455(3) 0.4435(3) 0.0894(17) Uani 1 1 d . . . . .
H12A H 0.2943 -0.1459 0.4507 0.134 Uiso 1 1 calc R U . . .
H12B H 0.3588 -0.2050 0.4623 0.134 Uiso 1 1 calc R U . . .
H12C H 0.3357 -0.1419 0.3945 0.134 Uiso 1 1 calc R U . . .
C13 C 0.36055(15) 0.0090(3) 0.27139(18) 0.0557(9) Uani 1 1 d . . . . .
H13A H 0.3358 -0.0344 0.2936 0.084 Uiso 1 1 calc R U . . .
H13B H 0.3640 -0.0189 0.2275 0.084 Uiso 1 1 calc R U . . .
H13C H 0.3398 0.0722 0.2636 0.084 Uiso 1 1 calc R U . . .
C14 C 0.49224(14) 0.0983(2) 0.27967(16) 0.0441(6) Uani 1 1 d . . . . .
H14A H 0.4717 0.1606 0.2661 0.066 Uiso 1 1 calc R U . . .
H14B H 0.4963 0.0624 0.2388 0.066 Uiso 1 1 calc R U . . .
H14C H 0.5340 0.1096 0.3089 0.066 Uiso 1 1 calc R U . . .
C15 C 0.47768(14) -0.1037(2) 0.34255(15) 0.0409(6) Uani 1 1 d . . . . .
H15A H 0.4538 -0.1399 0.3709 0.049 Uiso 1 1 calc R U . . .
H15B H 0.4697 -0.1359 0.2974 0.049 Uiso 1 1 calc R U . . .
C16 C 0.54939(14) -0.11546(19) 0.37651(15) 0.0378(6) Uani 1 1 d . . . . .
H16A H 0.5729 -0.0742 0.3506 0.045 Uiso 1 1 calc R U . . .
H16B H 0.5610 -0.1835 0.3696 0.045 Uiso 1 1 calc R U . . .
C17 C 0.66443(15) -0.1339(2) 0.49542(17) 0.0457(7) Uani 1 1 d . . . . .
H17A H 0.6852 -0.1204 0.4580 0.069 Uiso 1 1 calc R U . . .
H17B H 0.6639 -0.2039 0.5032 0.069 Uiso 1 1 calc R U . . .
H17C H 0.6874 -0.1017 0.5371 0.069 Uiso 1 1 calc R U . . .
C18 C 0.53292(16) -0.1640(2) 0.52192(19) 0.0484(7) Uani 1 1 d . . . . .
H18A H 0.5393 -0.1394 0.5687 0.073 Uiso 1 1 calc R U . . .
H18B H 0.5475 -0.2312 0.5230 0.073 Uiso 1 1 calc R U . . .
H18C H 0.4881 -0.1612 0.4997 0.073 Uiso 1 1 calc R U . . .
C19 C 0.63697(10) 0.08474(16) 0.52466(12) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.68064(11) 0.12274(18) 0.48701(13) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.73589(12) 0.1706(2) 0.52317(15) 0.0369(6) Uani 1 1 d . . . . .
H21 H 0.7639 0.1975 0.4984 0.044 Uiso 1 1 calc R U . . .
C22 C 0.74989(12) 0.1787(2) 0.59515(16) 0.0443(7) Uani 1 1 d . . . . .
H22 H 0.7868 0.2111 0.6185 0.053 Uiso 1 1 calc R U . . .
C23 C 0.70850(12) 0.1384(2) 0.63165(14) 0.0402(6) Uani 1 1 d . . . . .
H23 H 0.7186 0.1425 0.6801 0.048 Uiso 1 1 calc R U . . .
C24 C 0.65197(11) 0.09154(18) 0.59826(13) 0.0307(5) Uani 1 1 d . . . . .
C25 C 0.67127(12) 0.11034(19) 0.40869(13) 0.0326(5) Uani 1 1 d . . . . .
H25 H 0.6324 0.0709 0.3921 0.039 Uiso 1 1 calc R U . . .
C26 C 0.72734(19) 0.0547(3) 0.38997(18) 0.0561(8) Uani 1 1 d . . . . .
H26A H 0.7644 0.0967 0.3981 0.084 Uiso 1 1 calc R U . . .
H26B H 0.7161 0.0359 0.3417 0.084 Uiso 1 1 calc R U . . .
H26C H 0.7367 -0.0035 0.4184 0.084 Uiso 1 1 calc R U . . .
C27 C 0.66254(14) 0.2082(2) 0.36889(16) 0.0418(6) Uani 1 1 d . . . . .
H27A H 0.6250 0.2412 0.3763 0.063 Uiso 1 1 calc R U . . .
H27B H 0.6578 0.1957 0.3200 0.063 Uiso 1 1 calc R U . . .
H27C H 0.6994 0.2494 0.3854 0.063 Uiso 1 1 calc R U . . .
C28 C 0.61049(13) 0.0449(2) 0.64281(13) 0.0367(5) Uani 1 1 d . . . . .
H28 H 0.5688 0.0291 0.6122 0.044 Uiso 1 1 calc R U . . .
C29 C 0.59869(16) 0.1135(3) 0.70036(15) 0.0452(7) Uani 1 1 d . . . . .
H29A H 0.6380 0.1226 0.7347 0.068 Uiso 1 1 calc R U . . .
H29B H 0.5671 0.0846 0.7220 0.068 Uiso 1 1 calc R U . . .
H29C H 0.5836 0.1763 0.6806 0.068 Uiso 1 1 calc R U . . .
C30 C 0.64062(19) -0.0523(3) 0.67543(18) 0.0558(8) Uani 1 1 d . . . . .
H30A H 0.6448 -0.0974 0.6391 0.084 Uiso 1 1 calc R U . . .
H30B H 0.6137 -0.0811 0.7030 0.084 Uiso 1 1 calc R U . . .
H30C H 0.6822 -0.0390 0.7046 0.084 Uiso 1 1 calc R U . . .
C31 C 0.54190(12) 0.43336(17) 0.60875(14) 0.0318(5) Uani 1 1 d . . . . .
C32 C 0.65663(12) 0.3942(2) 0.65378(16) 0.0430(7) Uani 1 1 d . . . . .
H32 H 0.6417 0.3342 0.6271 0.052 Uiso 1 1 calc R U . . .
C33 C 0.68329(18) 0.3621(3) 0.72876(19) 0.0569(8) Uani 1 1 d . . . . .
H33A H 0.7164 0.3139 0.7301 0.085 Uiso 1 1 calc R U . . .
H33B H 0.6495 0.3337 0.7472 0.085 Uiso 1 1 calc R U . . .
H33C H 0.7007 0.4184 0.7563 0.085 Uiso 1 1 calc R U . . .
C34 C 0.70797(16) 0.4397(3) 0.6213(2) 0.0613(9) Uani 1 1 d . . . . .
H34A H 0.7294 0.4918 0.6508 0.092 Uiso 1 1 calc R U . . .
H34B H 0.6884 0.4663 0.5763 0.092 Uiso 1 1 calc R U . . .
H34C H 0.7385 0.3899 0.6164 0.092 Uiso 1 1 calc R U . . .
C35 C 0.59837(15) 0.5521(2) 0.67789(18) 0.0466(7) Uani 1 1 d . . . . .
C36 C 0.65437(19) 0.6024(3) 0.7247(3) 0.0744(13) Uani 1 1 d . . . . .
H36A H 0.6442 0.6707 0.7300 0.112 Uiso 1 1 calc R U . . .
H36B H 0.6911 0.5980 0.7045 0.112 Uiso 1 1 calc R U . . .
H36C H 0.6637 0.5709 0.7695 0.112 Uiso 1 1 calc R U . . .
C37 C 0.53791(16) 0.5839(2) 0.65798(18) 0.0450(7) Uani 1 1 d . . . . .
C38 C 0.50990(19) 0.6780(2) 0.6782(2) 0.0577(9) Uani 1 1 d . . . . .
H38A H 0.4855 0.6640 0.7124 0.087 Uiso 1 1 calc R U . . .
H38B H 0.4824 0.7070 0.6377 0.087 Uiso 1 1 calc R U . . .
H38C H 0.5438 0.7233 0.6975 0.087 Uiso 1 1 calc R U . . .
C39 C 0.43575(14) 0.5120(2) 0.57849(19) 0.0476(7) Uani 1 1 d . . . . .
H39 H 0.4260 0.4459 0.5585 0.057 Uiso 1 1 calc R U . . .
C40 C 0.38997(18) 0.5294(3) 0.6266(3) 0.0698(12) Uani 1 1 d . . . . .
H40A H 0.4019 0.4876 0.6669 0.105 Uiso 1 1 calc R U . . .
H40B H 0.3469 0.5143 0.6021 0.105 Uiso 1 1 calc R U . . .
H40C H 0.3923 0.5974 0.6411 0.105 Uiso 1 1 calc R U . . .
C41 C 0.4253(2) 0.5836(3) 0.5172(2) 0.0714(12) Uani 1 1 d . . . . .
H41A H 0.4325 0.6501 0.5343 0.107 Uiso 1 1 calc R U . . .
H41B H 0.3821 0.5774 0.4901 0.107 Uiso 1 1 calc R U . . .
H41C H 0.4548 0.5685 0.4884 0.107 Uiso 1 1 calc R U . . .
C42 C 0.54319(10) 0.25952(16) 0.45777(12) 0.0262(4) Uani 1 1 d . . . . .
C43 C 0.56136(12) 0.34552(19) 0.46179(13) 0.0321(5) Uani 1 1 d D . . . .
C44 C 0.47654(11) 0.17189(16) 0.55251(13) 0.0269(5) Uani 1 1 d . . . . .
C45 C 0.45556(12) 0.21835(18) 0.59594(14) 0.0329(5) Uani 1 1 d . . . . .
C50 C 0.41629(17) 0.2443(3) 0.64628(17) 0.0530(8) Uani 1 1 d . . . . .
H50A H 0.4302 0.3079 0.6671 0.064 Uiso 1 1 calc R U . . .
H50B H 0.4234 0.1954 0.6833 0.064 Uiso 1 1 calc R U . . .
C51 C 0.34413(17) 0.2492(3) 0.6123(2) 0.0580(8) Uani 1 1 d . . . . .
H51A H 0.3362 0.3095 0.5850 0.070 Uiso 1 1 calc R U . . .
H51B H 0.3337 0.1942 0.5801 0.070 Uiso 1 1 calc R U . . .
C52 C 0.2990(2) 0.2468(5) 0.6603(3) 0.0856(15) Uani 1 1 d . . . . .
H52A H 0.2566 0.2628 0.6327 0.103 Uiso 1 1 calc R U . . .
H52B H 0.2973 0.1791 0.6760 0.103 Uiso 1 1 calc R U . . .
C53 C 0.3101(4) 0.3073(8) 0.7196(4) 0.147(4) Uani 1 1 d . . . . .
H53A H 0.3046 0.3753 0.7055 0.220 Uiso 1 1 calc R U . . .
H53B H 0.3530 0.2972 0.7463 0.220 Uiso 1 1 calc R U . . .
H53C H 0.2802 0.2908 0.7475 0.220 Uiso 1 1 calc R U . . .
C46 C 0.5850(2) 0.4424(2) 0.44335(18) 0.0407(8) Uani 0.85 1 d D . P A 3
H46A H 0.6292 0.4354 0.4395 0.049 Uiso 0.85 1 calc R U P A 3
H46B H 0.5843 0.4892 0.4805 0.049 Uiso 0.85 1 calc R U P A 3
C47 C 0.54546(17) 0.4830(3) 0.3755(2) 0.0396(7) Uani 0.85 1 d D U P A 3
H47A H 0.5009 0.4861 0.3784 0.048 Uiso 0.85 1 calc R U P A 3
H47B H 0.5483 0.4380 0.3379 0.048 Uiso 0.85 1 calc R U P A 3
C48 C 0.5670(2) 0.5853(2) 0.3582(2) 0.0480(8) Uani 0.85 1 d D U P A 3
H48A H 0.5675 0.6291 0.3974 0.058 Uiso 0.85 1 calc R U P A 3
H48B H 0.6103 0.5812 0.3513 0.058 Uiso 0.85 1 calc R U P A 3
C49 C 0.5233(2) 0.6282(3) 0.2933(2) 0.0508(9) Uani 0.85 1 d D U P A 3
H49A H 0.5229 0.5853 0.2544 0.076 Uiso 0.85 1 calc R U P A 3
H49B H 0.5388 0.6922 0.2840 0.076 Uiso 0.85 1 calc R U P A 3
H49C H 0.4806 0.6343 0.3006 0.076 Uiso 0.85 1 calc R U P A 3
C46A C 0.5928(12) 0.4438(10) 0.4648(10) 0.0407(8) Uani 0.15 1 d D . P A 4
H46C H 0.6356 0.4341 0.4571 0.049 Uiso 0.15 1 calc R U P A 4
H46D H 0.5977 0.4695 0.5117 0.049 Uiso 0.15 1 calc R U P A 4
C47A C 0.5599(10) 0.5219(12) 0.4143(8) 0.048(4) Uani 0.15 1 d D U P A 4
H47C H 0.5867 0.5804 0.4194 0.057 Uiso 0.15 1 calc R U P A 4
H47D H 0.5198 0.5400 0.4261 0.057 Uiso 0.15 1 calc R U P A 4
C48A C 0.5461(13) 0.4877(15) 0.3386(8) 0.057(5) Uani 0.15 1 d D U P A 4
H48C H 0.5863 0.4791 0.3245 0.069 Uiso 0.15 1 calc R U P A 4
H48D H 0.5245 0.4243 0.3346 0.069 Uiso 0.15 1 calc R U P A 4
C49A C 0.5046(12) 0.5616(17) 0.2904(9) 0.062(4) Uani 0.15 1 d D U P A 4
H49D H 0.4636 0.5326 0.2709 0.093 Uiso 0.15 1 calc R U P A 4
H49E H 0.5251 0.5792 0.2535 0.093 Uiso 0.15 1 calc R U P A 4
H49F H 0.4990 0.6198 0.3163 0.093 Uiso 0.15 1 calc R U P A 4


_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
Cu1 C31 1.957(2) . ?
Cu1 C42 2.163(2) . ?
Cu1 C43 2.209(3) . ?
Cu1 C44 2.131(2) . ?
Cu1 C45 2.200(3) . ?
Si1 N1 1.730(2) . ?
Si1 C13 1.879(3) . ?
Si1 C14 1.878(3) . ?
Si1 C15 1.882(3) . ?
Si2 N2 1.7311(19) . ?
Si2 C16 1.880(3) . ?
Si2 C17 1.886(3) . ?
Si2 C18 1.881(3) . ?
Al1 N1 1.8449(19) . ?
Al1 N2 1.8537(19) . ?
Al1 C42 1.983(2) . ?
Al1 C44 1.975(3) . ?
N1 C1 1.437(3) . ?
N2 C19 1.440(3) . ?
N3 C31 1.357(3) . ?
N3 C32 1.473(3) . ?
N3 C35 1.396(4) . ?
N4 C31 1.357(3) . ?
N4 C37 1.400(3) . ?
N4 C39 1.462(4) . ?
C1 C2 1.414(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.515(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C6 C10 1.521(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.525(4) . ?
C7 C9 1.532(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.520(7) . ?
C10 C12 1.529(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.538(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.415(3) . ?
C19 C24 1.414(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.518(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(4) . ?
C24 C28 1.520(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.532(4) . ?
C25 C27 1.528(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.529(4) . ?
C28 C30 1.539(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.520(5) . ?
C32 C34 1.522(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.499(4) . ?
C35 C37 1.336(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.498(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.529(5) . ?
C39 C41 1.525(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.223(4) . ?
C43 C46 1.480(4) . ?
C43 C46A 1.485(7) . ?
C44 C45 1.226(4) . ?
C45 C50 1.480(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.540(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.499(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.400(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.513(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.521(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.516(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.511(8) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.523(8) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.519(8) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?

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 Cu1 C42 134.07(10) . . ?
C31 Cu1 C43 101.96(11) . . ?
C31 Cu1 C44 142.48(11) . . ?
C31 Cu1 C45 110.80(11) . . ?
C42 Cu1 C43 32.47(10) . . ?
C42 Cu1 C45 115.06(9) . . ?
C44 Cu1 C42 83.22(9) . . ?
C44 Cu1 C43 115.53(9) . . ?
C44 Cu1 C45 32.83(10) . . ?
C45 Cu1 C43 146.09(10) . . ?
N1 Si1 C13 110.63(13) . . ?
N1 Si1 C14 110.53(12) . . ?
N1 Si1 C15 113.70(12) . . ?
C13 Si1 C15 105.63(14) . . ?
C14 Si1 C13 107.97(16) . . ?
C14 Si1 C15 108.11(14) . . ?
N2 Si2 C16 112.47(11) . . ?
N2 Si2 C17 110.50(12) . . ?
N2 Si2 C18 114.29(13) . . ?
C16 Si2 C17 105.51(13) . . ?
C16 Si2 C18 107.55(15) . . ?
C18 Si2 C17 105.94(15) . . ?
N1 Al1 N2 114.61(9) . . ?
N1 Al1 C42 116.88(9) . . ?
N1 Al1 C44 106.34(10) . . ?
N2 Al1 C42 107.44(9) . . ?
N2 Al1 C44 117.71(9) . . ?
C44 Al1 C42 92.19(10) . . ?
Si1 N1 Al1 124.34(11) . . ?
C1 N1 Si1 116.99(15) . . ?
C1 N1 Al1 118.51(16) . . ?
Si2 N2 Al1 129.68(11) . . ?
C19 N2 Si2 117.20(14) . . ?
C19 N2 Al1 113.02(13) . . ?
C31 N3 C32 121.7(2) . . ?
C31 N3 C35 111.0(2) . . ?
C35 N3 C32 127.3(2) . . ?
C31 N4 C37 110.5(2) . . ?
C31 N4 C39 121.3(2) . . ?
C37 N4 C39 128.1(2) . . ?
C2 C1 N1 121.0(2) . . ?
C6 C1 N1 120.4(2) . . ?
C6 C1 C2 118.6(2) . . ?
C1 C2 C7 122.3(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 118.6(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 121.7(2) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C10 118.4(3) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 112.9(3) . . ?
C2 C7 C9 110.3(3) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 109.9(3) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.2 . . ?
C6 C10 C12 110.9(3) . . ?
C11 C10 C6 112.0(3) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C12 111.9(4) . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.6 . . ?
Si1 C15 H15B 107.6 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 Si1 118.77(18) . . ?
C16 C15 H15A 107.6 . . ?
C16 C15 H15B 107.6 . . ?
Si2 C16 H16A 107.4 . . ?
Si2 C16 H16B 107.4 . . ?
C15 C16 Si2 119.6(2) . . ?
C15 C16 H16A 107.4 . . ?
C15 C16 H16B 107.4 . . ?
H16A C16 H16B 106.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.6(2) . . ?
C24 C19 N2 120.1(2) . . ?
C24 C19 C20 119.3(2) . . ?
C19 C20 C25 122.8(2) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 C25 118.1(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(3) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C28 122.5(2) . . ?
C23 C24 C19 118.9(2) . . ?
C23 C24 C28 118.4(2) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 111.6(2) . . ?
C20 C25 C27 113.4(2) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 108.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.9 . . ?
C24 C28 C29 113.1(2) . . ?
C24 C28 C30 110.5(2) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 109.5(2) . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Cu1 126.76(18) . . ?
N4 C31 Cu1 128.44(18) . . ?
N4 C31 N3 104.7(2) . . ?
N3 C32 H32 106.8 . . ?
N3 C32 C33 112.1(3) . . ?
N3 C32 C34 111.9(3) . . ?
C33 C32 H32 106.8 . . ?
C33 C32 C34 112.1(3) . . ?
C34 C32 H32 106.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 125.0(3) . . ?
C37 C35 N3 106.7(2) . . ?
C37 C35 C36 128.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 124.9(3) . . ?
C35 C37 N4 107.1(2) . . ?
C35 C37 C38 128.0(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 106.4 . . ?
N4 C39 C40 113.0(3) . . ?
N4 C39 C41 110.9(3) . . ?
C40 C39 H39 106.4 . . ?
C41 C39 H39 106.4 . . ?
C41 C39 C40 113.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 Cu1 91.32(10) . . ?
C43 C42 Cu1 75.83(17) . . ?
C43 C42 Al1 167.1(2) . . ?
C42 C43 Cu1 71.70(17) . . ?
C42 C43 C46 161.4(3) . . ?
C42 C43 C46A 171.2(13) . . ?
C46 C43 Cu1 126.5(2) . . ?
C46A C43 Cu1 113.8(11) . . ?
Al1 C44 Cu1 92.53(10) . . ?
C45 C44 Cu1 76.68(17) . . ?
C45 C44 Al1 166.9(2) . . ?
C44 C45 Cu1 70.49(17) . . ?
C44 C45 C50 160.5(3) . . ?
C50 C45 Cu1 128.7(2) . . ?
C45 C50 H50A 109.0 . . ?
C45 C50 H50B 109.0 . . ?
C45 C50 C51 112.7(3) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C50 C51 H51A 108.1 . . ?
C50 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C52 C51 C50 117.0(4) . . ?
C52 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C51 C52 H52A 107.3 . . ?
C51 C52 H52B 107.3 . . ?
H52A C52 H52B 106.9 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52A 107.3 . . ?
C53 C52 H52B 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 C46 H46A 109.1 . . ?
C43 C46 H46B 109.1 . . ?
C43 C46 C47 112.5(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C46 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C46 C47 C48 113.0(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.1(3) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C46A H46C 108.0 . . ?
C43 C46A H46D 108.0 . . ?
C43 C46A C47A 117.4(12) . . ?
H46C C46A H46D 107.2 . . ?
C47A C46A H46C 108.0 . . ?
C47A C46A H46D 108.0 . . ?
C46A C47A H47C 109.0 . . ?
C46A C47A H47D 109.0 . . ?
C46A C47A C48A 112.9(7) . . ?
H47C C47A H47D 107.8 . . ?
C48A C47A H47C 109.0 . . ?
C48A C47A H47D 109.0 . . ?
C47A C48A H48C 109.3 . . ?
C47A C48A H48D 109.3 . . ?
H48C C48A H48D 108.0 . . ?
C49A C48A C47A 111.6(8) . . ?
C49A C48A H48C 109.3 . . ?
C49A C48A H48D 109.3 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

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
Cu1 C42 C43 C46 -168.9(9) . . . . ?
Cu1 C43 C46 C47 -115.0(3) . . . . ?
Cu1 C43 C46A C47A -109.7(16) . . . . ?
Cu1 C44 C45 C50 170.3(8) . . . . ?
Cu1 C45 C50 C51 108.2(3) . . . . ?
Si1 N1 C1 C2 -88.7(2) . . . . ?
Si1 N1 C1 C6 90.4(3) . . . . ?
Si1 C15 C16 Si2 70.3(3) . . . . ?
Si2 N2 C19 C20 88.3(2) . . . . ?
Si2 N2 C19 C24 -91.6(2) . . . . ?
Al1 N1 C1 C2 86.9(3) . . . . ?
Al1 N1 C1 C6 -94.0(3) . . . . ?
Al1 N2 C19 C20 -95.0(2) . . . . ?
Al1 N2 C19 C24 85.1(2) . . . . ?
Al1 C42 C43 Cu1 -3.5(9) . . . . ?
Al1 C42 C43 C46 -172.4(7) . . . . ?
Al1 C44 C45 Cu1 -35.0(9) . . . . ?
Al1 C44 C45 C50 135.3(8) . . . . ?
N1 Si1 C15 C16 -69.5(3) . . . . ?
N1 Al1 N2 Si2 -19.99(19) . . . . ?
N1 Al1 N2 C19 163.74(15) . . . . ?
N1 C1 C2 C3 176.2(2) . . . . ?
N1 C1 C2 C7 -6.2(4) . . . . ?
N1 C1 C6 C5 -176.6(3) . . . . ?
N1 C1 C6 C10 4.7(4) . . . . ?
N2 Si2 C16 C15 -70.4(2) . . . . ?
N2 Al1 N1 Si1 -40.70(17) . . . . ?
N2 Al1 N1 C1 144.04(18) . . . . ?
N2 C19 C20 C21 176.8(2) . . . . ?
N2 C19 C20 C25 -5.6(3) . . . . ?
N2 C19 C24 C23 -178.1(2) . . . . ?
N2 C19 C24 C28 5.3(3) . . . . ?
N3 C35 C37 N4 0.6(4) . . . . ?
N3 C35 C37 C38 178.2(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C7 C8 116.6(3) . . . . ?
C1 C2 C7 C9 -120.0(3) . . . . ?
C1 C6 C10 C11 117.0(4) . . . . ?
C1 C6 C10 C12 -117.1(4) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C2 C1 C6 C10 -176.2(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C2 C7 C8 -65.7(4) . . . . ?
C3 C2 C7 C9 57.6(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C10 178.8(3) . . . . ?
C5 C6 C10 C11 -61.7(4) . . . . ?
C5 C6 C10 C12 64.2(5) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
C6 C1 C2 C7 174.7(3) . . . . ?
C7 C2 C3 C4 -176.9(3) . . . . ?
C13 Si1 N1 Al1 -172.52(17) . . . . ?
C13 Si1 N1 C1 2.8(2) . . . . ?
C13 Si1 C15 C16 169.0(2) . . . . ?
C14 Si1 N1 Al1 -52.99(17) . . . . ?
C14 Si1 N1 C1 122.34(19) . . . . ?
C14 Si1 C15 C16 53.6(3) . . . . ?
C15 Si1 N1 Al1 68.81(18) . . . . ?
C15 Si1 N1 C1 -115.9(2) . . . . ?
C16 Si2 N2 Al1 58.94(19) . . . . ?
C16 Si2 N2 C19 -124.92(18) . . . . ?
C17 Si2 N2 Al1 176.56(16) . . . . ?
C17 Si2 N2 C19 -7.3(2) . . . . ?
C17 Si2 C16 C15 169.0(2) . . . . ?
C18 Si2 N2 Al1 -64.07(19) . . . . ?
C18 Si2 N2 C19 112.1(2) . . . . ?
C18 Si2 C16 C15 56.3(2) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C19 C20 C25 C26 -120.4(3) . . . . ?
C19 C20 C25 C27 116.9(3) . . . . ?
C19 C24 C28 C29 -135.2(2) . . . . ?
C19 C24 C28 C30 101.6(3) . . . . ?
C20 C19 C24 C23 2.0(3) . . . . ?
C20 C19 C24 C28 -174.7(2) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C20 C25 C26 57.2(3) . . . . ?
C21 C20 C25 C27 -65.4(3) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C22 C23 C24 C28 177.3(3) . . . . ?
C23 C24 C28 C29 48.1(3) . . . . ?
C23 C24 C28 C30 -75.0(3) . . . . ?
C24 C19 C20 C21 -3.3(3) . . . . ?
C24 C19 C20 C25 174.3(2) . . . . ?
C25 C20 C21 C22 -175.6(2) . . . . ?
C31 N3 C32 C33 -117.6(3) . . . . ?
C31 N3 C32 C34 115.5(3) . . . . ?
C31 N3 C35 C36 178.9(4) . . . . ?
C31 N3 C35 C37 -0.3(4) . . . . ?
C31 N4 C37 C35 -0.6(4) . . . . ?
C31 N4 C37 C38 -178.3(3) . . . . ?
C31 N4 C39 C40 126.8(3) . . . . ?
C31 N4 C39 C41 -104.9(3) . . . . ?
C32 N3 C31 Cu1 -3.1(4) . . . . ?
C32 N3 C31 N4 179.3(3) . . . . ?
C32 N3 C35 C36 -0.4(6) . . . . ?
C32 N3 C35 C37 -179.7(3) . . . . ?
C35 N3 C31 Cu1 177.5(2) . . . . ?
C35 N3 C31 N4 0.0(3) . . . . ?
C35 N3 C32 C33 61.7(4) . . . . ?
C35 N3 C32 C34 -65.2(4) . . . . ?
C36 C35 C37 N4 -178.7(4) . . . . ?
C36 C35 C37 C38 -1.1(7) . . . . ?
C37 N4 C31 Cu1 -177.1(2) . . . . ?
C37 N4 C31 N3 0.4(3) . . . . ?
C37 N4 C39 C40 -57.4(4) . . . . ?
C37 N4 C39 C41 71.0(4) . . . . ?
C39 N4 C31 Cu1 -0.6(4) . . . . ?
C39 N4 C31 N3 176.9(3) . . . . ?
C39 N4 C37 C35 -176.8(3) . . . . ?
C39 N4 C37 C38 5.5(6) . . . . ?
C42 Al1 N1 Si1 86.30(16) . . . . ?
C42 Al1 N1 C1 -89.0(2) . . . . ?
C42 Al1 N2 Si2 -151.68(14) . . . . ?
C42 Al1 N2 C19 32.05(18) . . . . ?
C42 C43 C46 C47 51.9(11) . . . . ?
C43 C46 C47 C48 176.6(3) . . . . ?
C43 C46A C47A C48A -55(3) . . . . ?
C44 Al1 N1 Si1 -172.56(13) . . . . ?
C44 Al1 N1 C1 12.2(2) . . . . ?
C44 Al1 N2 Si2 106.17(15) . . . . ?
C44 Al1 N2 C19 -70.10(18) . . . . ?
C44 C45 C50 C51 -60.0(9) . . . . ?
C45 C50 C51 C52 163.5(4) . . . . ?
C50 C51 C52 C53 46.9(8) . . . . ?
C46 C43 C46A C47A 34(3) . . . . ?
C46 C47 C48 C49 -175.2(4) . . . . ?
C46A C43 C46 C47 -157(5) . . . . ?
C46A C47A C48A C49A 172(2) . . . . ?

####################################################################### 
# 
# 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_s21msh70
_database_code_depnum_ccdc_archive 'CCDC 2234317'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C20 H31 Cu0.5 N), C46 H60 Al N2 Si2'
_chemical_formula_sum            'C86 H122 Al Cu N4 Si2'
_chemical_formula_weight         1358.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2250(2)
_cell_length_b                   12.4368(2)
_cell_length_c                   27.9562(4)
_cell_angle_alpha                81.8850(10)
_cell_angle_beta                 86.3370(10)
_cell_angle_gamma                74.292(2)
_cell_volume                     4049.28(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28805
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7570
_cell_measurement_theta_min      4.2270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.913
_diffrn_reflns_theta_min         3.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14230
_reflns_number_total             16041
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.9458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          
;

The asymmetric unit comprises one aluminium based complex and two 
crystallographically independent copper containing species. The metal 
centres in the latter are co-incident with inversion centres intrinsic 
to the space group symmetry. These serve to generate the remainder 
of transition metal complexes. 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38), C41(H41), C38A(H38A), C41A(H41A), C7(H7), C10(H10), C25(H25),
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C47A(H47C,H47D), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C34A(H34A), C35A(H35A), C36A(H36A), C3(H3),
 C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C42A(H42D,H42E,H42F),
 C43A(H43D,H43E,H43F), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C49A(H49D,
 H49E,H49F), C50A(H50D,H50E,H50F), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.0000 1.0000 0.5000 0.01911(6) Uani 1 2 d S . P . .
N3 N 0.11519(9) 0.82014(8) 0.44844(3) 0.01846(19) Uani 1 1 d . . . . .
C31 C 0.02918(10) 0.90865(10) 0.44808(4) 0.0189(2) Uani 1 1 d . . . . .
C32 C 0.18575(11) 0.77942(10) 0.49094(4) 0.0188(2) Uani 1 1 d . . . . .
C33 C 0.28948(11) 0.80775(10) 0.49170(4) 0.0215(2) Uani 1 1 d . . . . .
C34 C 0.35548(12) 0.76589(11) 0.53263(5) 0.0253(3) Uani 1 1 d . . . . .
H34 H 0.4252 0.7820 0.5337 0.030 Uiso 1 1 calc R U . . .
C35 C 0.31936(12) 0.70093(11) 0.57157(5) 0.0254(3) Uani 1 1 d . . . . .
H35 H 0.3653 0.6725 0.5982 0.031 Uiso 1 1 calc R U . . .
C36 C 0.21500(12) 0.67850(10) 0.57077(4) 0.0234(2) Uani 1 1 d . . . . .
H36 H 0.1904 0.6366 0.5975 0.028 Uiso 1 1 calc R U . . .
C37 C 0.14523(11) 0.71737(10) 0.53072(4) 0.0206(2) Uani 1 1 d . . . . .
C38 C 0.32966(11) 0.88698(11) 0.45227(5) 0.0244(2) Uani 1 1 d . . . . .
H38 H 0.2804 0.9001 0.4246 0.029 Uiso 1 1 calc R U . . .
C39 C 0.31922(14) 1.00057(12) 0.47007(6) 0.0326(3) Uani 1 1 d . . . . .
H39A H 0.2415 1.0333 0.4791 0.049 Uiso 1 1 calc R U . . .
H39B H 0.3435 1.0502 0.4447 0.049 Uiso 1 1 calc R U . . .
H39C H 0.3661 0.9893 0.4976 0.049 Uiso 1 1 calc R U . . .
C40 C 0.45201(13) 0.83636(13) 0.43542(6) 0.0350(3) Uani 1 1 d . . . . .
H40A H 0.5026 0.8306 0.4611 0.053 Uiso 1 1 calc R U . . .
H40B H 0.4712 0.8839 0.4079 0.053 Uiso 1 1 calc R U . . .
H40C H 0.4590 0.7628 0.4267 0.053 Uiso 1 1 calc R U . . .
C41 C 0.02790(11) 0.69606(11) 0.53482(4) 0.0228(2) Uani 1 1 d . . . . .
H41 H -0.0079 0.7216 0.5034 0.027 Uiso 1 1 calc R U . . .
C42 C -0.04576(12) 0.76451(12) 0.57218(5) 0.0286(3) Uani 1 1 d . . . . .
H42A H -0.0103 0.7430 0.6030 0.043 Uiso 1 1 calc R U . . .
H42B H -0.1194 0.7502 0.5748 0.043 Uiso 1 1 calc R U . . .
H42C H -0.0539 0.8433 0.5622 0.043 Uiso 1 1 calc R U . . .
C43 C 0.03251(13) 0.57158(12) 0.54849(5) 0.0305(3) Uani 1 1 d . . . . .
H43A H 0.0817 0.5282 0.5260 0.046 Uiso 1 1 calc R U . . .
H43B H -0.0425 0.5616 0.5476 0.046 Uiso 1 1 calc R U . . .
H43C H 0.0612 0.5467 0.5805 0.046 Uiso 1 1 calc R U . . .
C44 C 0.12926(12) 0.75454(10) 0.40482(4) 0.0226(2) Uani 1 1 d . . . . .
C45 C 0.24923(12) 0.73178(12) 0.38297(5) 0.0285(3) Uani 1 1 d . . . . .
H45A H 0.3026 0.6921 0.4074 0.043 Uiso 1 1 calc R U . . .
H45B H 0.2655 0.8020 0.3706 0.043 Uiso 1 1 calc R U . . .
H45C H 0.2553 0.6869 0.3572 0.043 Uiso 1 1 calc R U . . .
C46 C 0.10002(13) 0.64299(11) 0.42033(5) 0.0280(3) Uani 1 1 d . . . . .
H46A H 0.1096 0.6016 0.3932 0.042 Uiso 1 1 calc R U . . .
H46B H 0.0225 0.6572 0.4321 0.042 Uiso 1 1 calc R U . . .
H46C H 0.1495 0.5999 0.4455 0.042 Uiso 1 1 calc R U . . .
C47 C 0.04236(12) 0.83859(11) 0.37105(4) 0.0249(3) Uani 1 1 d . . . . .
H47A H -0.0009 0.7992 0.3554 0.030 Uiso 1 1 calc R U . . .
H47B H 0.0809 0.8788 0.3463 0.030 Uiso 1 1 calc R U . . .
C48 C -0.03721(11) 0.92150(10) 0.40231(4) 0.0211(2) Uani 1 1 d . . . . .
C49 C -0.06667(12) 1.04249(11) 0.37691(5) 0.0267(3) Uani 1 1 d . . . . .
H49A H -0.1136 1.0916 0.3981 0.040 Uiso 1 1 calc R U . . .
H49B H -0.1069 1.0468 0.3480 0.040 Uiso 1 1 calc R U . . .
H49C H 0.0020 1.0651 0.3686 0.040 Uiso 1 1 calc R U . . .
C50 C -0.14837(12) 0.88869(13) 0.41690(5) 0.0309(3) Uani 1 1 d . . . . .
H50A H -0.1311 0.8130 0.4331 0.046 Uiso 1 1 calc R U . . .
H50B H -0.1906 0.8935 0.3885 0.046 Uiso 1 1 calc R U . . .
H50C H -0.1929 0.9391 0.4382 0.046 Uiso 1 1 calc R U . . .
Cu1A Cu 1.0000 0.0000 1.0000 0.02300(7) Uani 1 2 d S . P . .
N3A N 1.05462(10) 0.20297(9) 0.95657(4) 0.0240(2) Uani 1 1 d . . . . .
C31A C 1.03820(11) 0.10746(11) 0.94993(4) 0.0239(2) Uani 1 1 d . . . . .
C32A C 1.04974(12) 0.23465(11) 1.00515(5) 0.0253(3) Uani 1 1 d . . . . .
C33A C 0.94448(13) 0.29343(12) 1.02363(5) 0.0300(3) Uani 1 1 d . . . . .
C34A C 0.94119(16) 0.31911(15) 1.07085(6) 0.0400(4) Uani 1 1 d . . . . .
H34A H 0.8727 0.3582 1.0841 0.048 Uiso 1 1 calc R U . . .
C35A C 1.03717(17) 0.28787(16) 1.09821(6) 0.0445(4) Uani 1 1 d . . . . .
H35A H 1.0331 0.3068 1.1294 0.053 Uiso 1 1 calc R U . . .
C36A C 1.13929(15) 0.22854(15) 1.07948(6) 0.0384(3) Uani 1 1 d . . . . .
H36A H 1.2034 0.2075 1.0984 0.046 Uiso 1 1 calc R U . . .
C37A C 1.14818(13) 0.19959(12) 1.03272(5) 0.0299(3) Uani 1 1 d . . . . .
C38A C 0.83402(14) 0.32570(13) 0.99644(5) 0.0346(3) Uani 1 1 d . . . . .
H38A H 0.8524 0.3081 0.9633 0.042 Uiso 1 1 calc R U . . .
C39A C 0.75345(16) 0.25694(17) 1.01924(6) 0.0456(4) Uani 1 1 d . . . . .
H39D H 0.7349 0.2720 1.0519 0.068 Uiso 1 1 calc R U . . .
H39E H 0.7896 0.1782 1.0190 0.068 Uiso 1 1 calc R U . . .
H39F H 0.6852 0.2774 1.0011 0.068 Uiso 1 1 calc R U . . .
C40A C 0.77574(18) 0.45250(16) 0.99379(7) 0.0493(4) Uani 1 1 d . . . . .
H40D H 0.7104 0.4711 0.9739 0.074 Uiso 1 1 calc R U . . .
H40E H 0.8281 0.4945 0.9801 0.074 Uiso 1 1 calc R U . . .
H40F H 0.7524 0.4711 1.0257 0.074 Uiso 1 1 calc R U . . .
C41A C 1.26178(14) 0.12781(14) 1.01573(6) 0.0353(3) Uani 1 1 d . . . . .
H41A H 1.2559 0.1209 0.9816 0.042 Uiso 1 1 calc R U . . .
C42A C 1.28895(16) 0.00912(16) 1.04384(7) 0.0456(4) Uani 1 1 d . . . . .
H42D H 1.3594 -0.0355 1.0318 0.068 Uiso 1 1 calc R U . . .
H42E H 1.2291 -0.0252 1.0399 0.068 Uiso 1 1 calc R U . . .
H42F H 1.2953 0.0137 1.0775 0.068 Uiso 1 1 calc R U . . .
C43A C 1.35838(17) 0.1827(2) 1.01989(7) 0.0524(5) Uani 1 1 d . . . . .
H43D H 1.3716 0.1826 1.0534 0.079 Uiso 1 1 calc R U . . .
H43E H 1.3377 0.2589 1.0041 0.079 Uiso 1 1 calc R U . . .
H43F H 1.4263 0.1411 1.0047 0.079 Uiso 1 1 calc R U . . .
C44A C 1.08069(14) 0.27741(12) 0.91107(5) 0.0308(3) Uani 1 1 d . . . . .
C45A C 1.00734(19) 0.39873(14) 0.90946(7) 0.0480(4) Uani 1 1 d . . . . .
H45D H 0.9288 0.4002 0.9076 0.072 Uiso 1 1 calc R U . . .
H45E H 1.0290 0.4437 0.8816 0.072 Uiso 1 1 calc R U . . .
H45F H 1.0182 0.4284 0.9382 0.072 Uiso 1 1 calc R U . . .
C46A C 1.20448(17) 0.27954(17) 0.90910(7) 0.0473(4) Uani 1 1 d . . . . .
H46D H 1.2193 0.3126 0.9362 0.071 Uiso 1 1 calc R U . . .
H46E H 1.2201 0.3234 0.8796 0.071 Uiso 1 1 calc R U . . .
H46F H 1.2523 0.2040 0.9102 0.071 Uiso 1 1 calc R U . . .
C47A C 1.04960(17) 0.21691(14) 0.87210(5) 0.0402(4) Uani 1 1 d . . . . .
H47C H 1.1052 0.2125 0.8456 0.048 Uiso 1 1 calc R U . . .
H47D H 0.9754 0.2572 0.8595 0.048 Uiso 1 1 calc R U . . .
C48A C 1.04837(13) 0.09727(12) 0.89619(5) 0.0282(3) Uani 1 1 d . . . . .
C49A C 0.94483(16) 0.06445(16) 0.88138(5) 0.0402(4) Uani 1 1 d . . . . .
H49D H 0.8767 0.1187 0.8899 0.060 Uiso 1 1 calc R U . . .
H49E H 0.9444 -0.0086 0.8978 0.060 Uiso 1 1 calc R U . . .
H49F H 0.9483 0.0626 0.8471 0.060 Uiso 1 1 calc R U . . .
C50A C 1.15613(17) 0.00671(16) 0.88630(6) 0.0471(4) Uani 1 1 d . . . . .
H50D H 1.1484 -0.0655 0.9011 0.071 Uiso 1 1 calc R U . . .
H50E H 1.2199 0.0224 0.8995 0.071 Uiso 1 1 calc R U . . .
H50F H 1.1680 0.0061 0.8521 0.071 Uiso 1 1 calc R U . . .
Si1 Si 0.32350(3) 0.61574(3) 0.78187(2) 0.02208(8) Uani 1 1 d . . . . .
Si2 Si 0.59189(3) 0.69981(3) 0.81602(2) 0.02407(8) Uani 1 1 d . . . . .
Al1 Al 0.57406(3) 0.53888(3) 0.74024(2) 0.01908(8) Uani 1 1 d . . . . .
N1 N 0.44672(9) 0.51069(9) 0.77414(4) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.59972(9) 0.66987(9) 0.75700(4) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.44130(11) 0.39600(11) 0.78558(5) 0.0240(2) Uani 1 1 d . . . . .
C2 C 0.39388(12) 0.34415(12) 0.75329(5) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.38375(15) 0.23453(13) 0.76675(6) 0.0383(3) Uani 1 1 d . . . . .
H3 H 0.3505 0.2018 0.7457 0.046 Uiso 1 1 calc R U . . .
C4 C 0.42178(17) 0.17375(13) 0.81047(7) 0.0444(4) Uani 1 1 d . . . . .
H4 H 0.4134 0.1013 0.8191 0.053 Uiso 1 1 calc R U . . .
C5 C 0.47245(15) 0.22222(13) 0.84121(6) 0.0388(3) Uani 1 1 d . . . . .
H5 H 0.5000 0.1807 0.8703 0.047 Uiso 1 1 calc R U . . .
C6 C 0.48366(12) 0.33200(12) 0.82989(5) 0.0286(3) Uani 1 1 d . . . . .
C7 C 0.35697(13) 0.40116(13) 0.70299(5) 0.0321(3) Uani 1 1 d . . . . .
H7 H 0.3650 0.4781 0.6999 0.039 Uiso 1 1 calc R U . . .
C8 C 0.43439(19) 0.34082(16) 0.66441(6) 0.0473(4) Uani 1 1 d . . . . .
H8A H 0.5121 0.3358 0.6705 0.071 Uiso 1 1 calc R U . . .
H8B H 0.4149 0.3823 0.6331 0.071 Uiso 1 1 calc R U . . .
H8C H 0.4248 0.2664 0.6654 0.071 Uiso 1 1 calc R U . . .
C9 C 0.23256(17) 0.40889(18) 0.69444(7) 0.0495(4) Uani 1 1 d . . . . .
H9A H 0.2232 0.3345 0.6951 0.074 Uiso 1 1 calc R U . . .
H9B H 0.2111 0.4516 0.6635 0.074 Uiso 1 1 calc R U . . .
H9C H 0.1853 0.4454 0.7194 0.074 Uiso 1 1 calc R U . . .
C10 C 0.54169(13) 0.37801(13) 0.86548(5) 0.0313(3) Uani 1 1 d . . . . .
H10 H 0.5522 0.4504 0.8500 0.038 Uiso 1 1 calc R U . . .
C11 C 0.65944(15) 0.30053(16) 0.87861(6) 0.0423(4) Uani 1 1 d . . . . .
H11A H 0.6514 0.2301 0.8954 0.063 Uiso 1 1 calc R U . . .
H11B H 0.6958 0.3356 0.8990 0.063 Uiso 1 1 calc R U . . .
H11C H 0.7048 0.2874 0.8496 0.063 Uiso 1 1 calc R U . . .
C12 C 0.46952(15) 0.39958(16) 0.91162(6) 0.0409(3) Uani 1 1 d . . . . .
H12A H 0.3969 0.4505 0.9035 0.061 Uiso 1 1 calc R U . . .
H12B H 0.5075 0.4321 0.9325 0.061 Uiso 1 1 calc R U . . .
H12C H 0.4589 0.3297 0.9279 0.061 Uiso 1 1 calc R U . . .
C13 C 0.21856(12) 0.55387(13) 0.82058(5) 0.0294(3) Uani 1 1 d . . . . .
H13A H 0.2039 0.4942 0.8058 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1489 0.6113 0.8238 0.044 Uiso 1 1 calc R U . . .
H13C H 0.2492 0.5245 0.8520 0.044 Uiso 1 1 calc R U . . .
C14 C 0.25064(13) 0.68663(12) 0.72373(5) 0.0315(3) Uani 1 1 d . . . . .
H14A H 0.3065 0.6998 0.6995 0.047 Uiso 1 1 calc R U . . .
H14B H 0.1985 0.7571 0.7292 0.047 Uiso 1 1 calc R U . . .
H14C H 0.2099 0.6390 0.7129 0.047 Uiso 1 1 calc R U . . .
C15 C 0.34734(12) 0.73263(12) 0.81304(5) 0.0294(3) Uani 1 1 d . . . . .
H15A H 0.3572 0.7928 0.7884 0.035 Uiso 1 1 calc R U . . .
H15B H 0.2792 0.7625 0.8319 0.035 Uiso 1 1 calc R U . . .
C16 C 0.44968(13) 0.69965(13) 0.84662(5) 0.0308(3) Uani 1 1 d . . . . .
H16A H 0.4547 0.6249 0.8635 0.037 Uiso 1 1 calc R U . . .
H16B H 0.4350 0.7512 0.8707 0.037 Uiso 1 1 calc R U . . .
C17 C 0.61568(15) 0.84230(13) 0.81773(5) 0.0359(3) Uani 1 1 d . . . . .
H17A H 0.6907 0.8424 0.8053 0.054 Uiso 1 1 calc R U . . .
H17B H 0.6079 0.8590 0.8505 0.054 Uiso 1 1 calc R U . . .
H17C H 0.5605 0.8984 0.7983 0.054 Uiso 1 1 calc R U . . .
C18 C 0.70299(14) 0.59753(14) 0.85576(5) 0.0353(3) Uani 1 1 d . . . . .
H18A H 0.7080 0.5221 0.8500 0.053 Uiso 1 1 calc R U . . .
H18B H 0.6823 0.6050 0.8891 0.053 Uiso 1 1 calc R U . . .
H18C H 0.7753 0.6134 0.8485 0.053 Uiso 1 1 calc R U . . .
C19 C 0.65244(11) 0.74017(11) 0.72315(4) 0.0214(2) Uani 1 1 d . . . . .
C20 C 0.58597(12) 0.83939(11) 0.69674(5) 0.0244(3) Uani 1 1 d . . . . .
C21 C 0.63965(14) 0.91494(12) 0.66996(6) 0.0332(3) Uani 1 1 d . . . . .
H21 H 0.5954 0.9815 0.6538 0.040 Uiso 1 1 calc R U . . .
C22 C 0.75644(15) 0.89375(14) 0.66679(6) 0.0367(3) Uani 1 1 d . . . . .
H22 H 0.7906 0.9465 0.6499 0.044 Uiso 1 1 calc R U . . .
C23 C 0.82179(13) 0.79255(13) 0.68922(5) 0.0306(3) Uani 1 1 d . . . . .
H23 H 0.9006 0.7760 0.6859 0.037 Uiso 1 1 calc R U . . .
C24 C 0.77202(11) 0.71483(11) 0.71671(4) 0.0241(2) Uani 1 1 d . . . . .
C25 C 0.45783(12) 0.86434(11) 0.69436(5) 0.0269(3) Uani 1 1 d . . . . .
H25 H 0.4344 0.8018 0.7137 0.032 Uiso 1 1 calc R U . . .
C26 C 0.42286(13) 0.87032(13) 0.64211(6) 0.0332(3) Uani 1 1 d . . . . .
H26A H 0.3432 0.8754 0.6417 0.050 Uiso 1 1 calc R U . . .
H26B H 0.4655 0.8038 0.6289 0.050 Uiso 1 1 calc R U . . .
H26C H 0.4380 0.9355 0.6231 0.050 Uiso 1 1 calc R U . . .
C27 C 0.39402(15) 0.97297(13) 0.71451(6) 0.0397(3) Uani 1 1 d . . . . .
H27A H 0.4150 1.0357 0.6960 0.060 Uiso 1 1 calc R U . . .
H27B H 0.4133 0.9681 0.7476 0.060 Uiso 1 1 calc R U . . .
H27C H 0.3136 0.9832 0.7126 0.060 Uiso 1 1 calc R U . . .
C28 C 0.84929(12) 0.60209(13) 0.73676(5) 0.0302(3) Uani 1 1 d . . . . .
H28 H 0.8031 0.5611 0.7581 0.036 Uiso 1 1 calc R U . . .
C29 C 0.89695(15) 0.53335(15) 0.69494(7) 0.0428(4) Uani 1 1 d . . . . .
H29A H 0.9433 0.5715 0.6737 0.064 Uiso 1 1 calc R U . . .
H29B H 0.8352 0.5255 0.6773 0.064 Uiso 1 1 calc R U . . .
H29C H 0.9421 0.4601 0.7077 0.064 Uiso 1 1 calc R U . . .
C30 C 0.94512(15) 0.61374(19) 0.76630(7) 0.0501(5) Uani 1 1 d . . . . .
H30A H 0.9834 0.5412 0.7826 0.075 Uiso 1 1 calc R U . . .
H30B H 0.9141 0.6642 0.7897 0.075 Uiso 1 1 calc R U . . .
H30C H 0.9982 0.6431 0.7452 0.075 Uiso 1 1 calc R U . . .
C51 C 0.56700(11) 0.56439(10) 0.66839(4) 0.0208(2) Uani 1 1 d . . . . .
C52 C 0.59113(12) 0.57642(11) 0.62635(5) 0.0263(3) Uani 1 1 d . . . . .
C53 C 0.69853(11) 0.39823(11) 0.75239(5) 0.0229(2) Uani 1 1 d . . . . .
C54 C 0.76965(13) 0.31020(13) 0.75312(5) 0.0318(3) Uani 1 1 d . . . . .
C55 C 0.62443(11) 0.59729(11) 0.57653(5) 0.0247(3) Uani 1 1 d . . . . .
C56 C 0.60589(13) 0.53366(12) 0.54187(5) 0.0308(3) Uani 1 1 d . . . . .
H56 H 0.5683 0.4778 0.5508 0.037 Uiso 1 1 calc R U . . .
C57 C 0.64283(14) 0.55294(14) 0.49436(5) 0.0369(3) Uani 1 1 d . . . . .
H57 H 0.6310 0.5094 0.4718 0.044 Uiso 1 1 calc R U . . .
C58 C 0.69770(14) 0.63750(15) 0.48035(5) 0.0389(3) Uani 1 1 d . . . . .
H58 H 0.7228 0.6501 0.4485 0.047 Uiso 1 1 calc R U . . .
C59 C 0.71467(14) 0.70241(14) 0.51388(6) 0.0360(3) Uani 1 1 d . . . . .
H59 H 0.7502 0.7596 0.5045 0.043 Uiso 1 1 calc R U . . .
C60 C 0.67866(13) 0.68235(13) 0.56164(5) 0.0307(3) Uani 1 1 d . . . . .
H60 H 0.6908 0.7262 0.5841 0.037 Uiso 1 1 calc R U . . .
C61 C 0.85317(15) 0.20406(13) 0.75401(5) 0.0360(3) Uani 1 1 d . . . . .
C62 C 0.8227(2) 0.10396(15) 0.75555(6) 0.0511(5) Uani 1 1 d . . . . .
H62 H 0.7462 0.1050 0.7564 0.061 Uiso 1 1 calc R U . . .
C63 C 0.9057(3) 0.00164(16) 0.75579(7) 0.0721(9) Uani 1 1 d . . . . .
H63 H 0.8846 -0.0651 0.7566 0.087 Uiso 1 1 calc R U . . .
C64 C 1.0198(3) 0.0000(2) 0.75477(7) 0.0779(10) Uani 1 1 d . . . . .
H64 H 1.0754 -0.0681 0.7551 0.093 Uiso 1 1 calc R U . . .
C65 C 1.0508(2) 0.0981(2) 0.75326(6) 0.0632(7) Uani 1 1 d . . . . .
H65 H 1.1274 0.0967 0.7525 0.076 Uiso 1 1 calc R U . . .
C66 C 0.96865(16) 0.19941(17) 0.75291(5) 0.0456(4) Uani 1 1 d . . . . .
H66 H 0.9907 0.2657 0.7519 0.055 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
Cu1 C31 1.9247(12) 2_576 ?
Cu1 C31 1.9248(12) . ?
N3 C31 1.2995(17) . ?
N3 C32 1.4618(14) . ?
N3 C44 1.5363(14) . ?
C31 C48 1.5253(15) . ?
C32 C33 1.4072(18) . ?
C32 C37 1.4043(18) . ?
C33 C34 1.3978(18) . ?
C33 C38 1.5210(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.4002(17) . ?
C37 C41 1.5221(18) . ?
C38 H38 0.9800 . ?
C38 C39 1.5338(18) . ?
C38 C40 1.529(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9800 . ?
C41 C42 1.5305(18) . ?
C41 C43 1.5279(18) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.5212(19) . ?
C44 C46 1.5229(18) . ?
C44 C47 1.5365(17) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.5413(17) . ?
C48 C49 1.5283(17) . ?
C48 C50 1.5370(19) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
Cu1A C31A 1.9209(13) . ?
Cu1A C31A 1.9209(13) 2_757 ?
N3A C31A 1.2969(18) . ?
N3A C32A 1.4598(16) . ?
N3A C44A 1.5337(17) . ?
C31A C48A 1.5197(16) . ?
C32A C33A 1.403(2) . ?
C32A C37A 1.404(2) . ?
C33A C34A 1.397(2) . ?
C33A C38A 1.521(2) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.377(3) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.380(3) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.394(2) . ?
C37A C41A 1.522(2) . ?
C38A H38A 0.9800 . ?
C38A C39A 1.526(3) . ?
C38A C40A 1.538(2) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41A 0.9800 . ?
C41A C42A 1.532(2) . ?
C41A C43A 1.533(2) . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A C45A 1.528(2) . ?
C44A C46A 1.518(2) . ?
C44A C47A 1.529(2) . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.548(2) . ?
C48A C49A 1.528(2) . ?
C48A C50A 1.523(2) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
Si1 N1 1.7307(11) . ?
Si1 C13 1.8791(14) . ?
Si1 C14 1.8888(14) . ?
Si1 C15 1.8913(14) . ?
Si2 N2 1.7333(10) . ?
Si2 C16 1.8883(15) . ?
Si2 C17 1.8793(16) . ?
Si2 C18 1.8855(15) . ?
Al1 N1 1.8595(11) . ?
Al1 N2 1.8663(11) . ?
Al1 C51 1.9925(13) . ?
Al1 C53 1.9868(13) . ?
N1 C1 1.4356(17) . ?
N2 C19 1.4382(17) . ?
C1 C2 1.414(2) . ?
C1 C6 1.4202(19) . ?
C2 C3 1.399(2) . ?
C2 C7 1.520(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(2) . ?
C6 C10 1.514(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.528(2) . ?
C7 C9 1.530(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(2) . ?
C10 C12 1.529(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.542(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.4159(18) . ?
C19 C24 1.4148(19) . ?
C20 C21 1.395(2) . ?
C20 C25 1.5162(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(2) . ?
C24 C28 1.5170(19) . ?
C25 H25 0.9800 . ?
C25 C26 1.5341(19) . ?
C25 C27 1.529(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.537(2) . ?
C28 C30 1.525(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 C52 1.192(2) . ?
C52 C55 1.4339(19) . ?
C53 C54 1.198(2) . ?
C54 C61 1.432(2) . ?
C55 C56 1.399(2) . ?
C55 C60 1.397(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.393(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.389(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.388(3) . ?
C61 C66 1.396(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.396(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.389(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.367(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.381(3) . ?
C66 H66 0.9300 . ?

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 Cu1 C31 180.00(6) 2_576 . ?
C31 N3 C32 120.71(10) . . ?
C31 N3 C44 116.46(10) . . ?
C32 N3 C44 122.45(9) . . ?
N3 C31 Cu1 121.53(9) . . ?
N3 C31 C48 108.90(10) . . ?
C48 C31 Cu1 129.56(9) . . ?
C33 C32 N3 119.21(11) . . ?
C37 C32 N3 118.75(11) . . ?
C37 C32 C33 121.97(11) . . ?
C32 C33 C38 123.82(11) . . ?
C34 C33 C32 117.61(12) . . ?
C34 C33 C38 118.45(12) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.43(13) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.77(11) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.55(12) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C41 124.73(11) . . ?
C36 C37 C32 117.56(12) . . ?
C36 C37 C41 117.58(11) . . ?
C33 C38 H38 108.2 . . ?
C33 C38 C39 110.27(11) . . ?
C33 C38 C40 111.73(11) . . ?
C39 C38 H38 108.2 . . ?
C40 C38 H38 108.2 . . ?
C40 C38 C39 110.14(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41 108.2 . . ?
C37 C41 C42 109.87(10) . . ?
C37 C41 C43 112.67(11) . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C43 C41 C42 109.47(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 N3 112.36(10) . . ?
C45 C44 C46 109.23(11) . . ?
C45 C44 C47 112.11(11) . . ?
C46 C44 N3 109.42(10) . . ?
C46 C44 C47 113.71(11) . . ?
C47 C44 N3 99.76(9) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 110.2 . . ?
C44 C47 H47B 110.2 . . ?
C44 C47 C48 107.33(10) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C31 C48 C47 103.90(10) . . ?
C31 C48 C49 112.01(10) . . ?
C31 C48 C50 107.87(10) . . ?
C49 C48 C47 112.23(11) . . ?
C49 C48 C50 108.58(11) . . ?
C50 C48 C47 112.16(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C31A Cu1A C31A 180.0 . 2_757 ?
C31A N3A C32A 120.65(11) . . ?
C31A N3A C44A 116.22(11) . . ?
C32A N3A C44A 123.13(11) . . ?
N3A C31A Cu1A 125.09(9) . . ?
N3A C31A C48A 109.08(11) . . ?
C48A C31A Cu1A 125.77(10) . . ?
C33A C32A N3A 118.34(12) . . ?
C33A C32A C37A 122.37(12) . . ?
C37A C32A N3A 119.17(13) . . ?
C32A C33A C38A 124.20(12) . . ?
C34A C33A C32A 117.25(14) . . ?
C34A C33A C38A 118.49(14) . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A C33A 121.44(16) . . ?
C35A C34A H34A 119.3 . . ?
C34A C35A H35A 119.9 . . ?
C34A C35A C36A 120.20(14) . . ?
C36A C35A H35A 119.9 . . ?
C35A C36A H36A 119.4 . . ?
C35A C36A C37A 121.23(14) . . ?
C37A C36A H36A 119.4 . . ?
C32A C37A C41A 124.28(13) . . ?
C36A C37A C32A 117.49(14) . . ?
C36A C37A C41A 118.16(14) . . ?
C33A C38A H38A 107.8 . . ?
C33A C38A C39A 110.90(13) . . ?
C33A C38A C40A 111.70(14) . . ?
C39A C38A H38A 107.8 . . ?
C39A C38A C40A 110.52(15) . . ?
C40A C38A H38A 107.9 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A H41A 107.9 . . ?
C37A C41A C42A 110.85(13) . . ?
C37A C41A C43A 111.65(15) . . ?
C42A C41A H41A 107.9 . . ?
C42A C41A C43A 110.47(15) . . ?
C43A C41A H41A 107.9 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41A C43A H43D 109.5 . . ?
C41A C43A H43E 109.5 . . ?
C41A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45A C44A N3A 111.76(12) . . ?
C45A C44A C47A 112.17(14) . . ?
C46A C44A N3A 110.69(12) . . ?
C46A C44A C45A 107.97(15) . . ?
C46A C44A C47A 114.12(15) . . ?
C47A C44A N3A 100.06(11) . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44A C47A H47C 110.3 . . ?
C44A C47A H47D 110.3 . . ?
C44A C47A C48A 106.94(11) . . ?
H47C C47A H47D 108.6 . . ?
C48A C47A H47C 110.3 . . ?
C48A C47A H47D 110.3 . . ?
C31A C48A C47A 103.89(11) . . ?
C31A C48A C49A 109.06(12) . . ?
C31A C48A C50A 109.01(12) . . ?
C49A C48A C47A 111.15(13) . . ?
C50A C48A C47A 113.81(15) . . ?
C50A C48A C49A 109.68(14) . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N1 Si1 C13 109.31(6) . . ?
N1 Si1 C14 114.18(6) . . ?
N1 Si1 C15 113.10(6) . . ?
C13 Si1 C14 106.91(7) . . ?
C13 Si1 C15 107.00(7) . . ?
C14 Si1 C15 105.92(7) . . ?
N2 Si2 C16 112.61(6) . . ?
N2 Si2 C17 110.48(6) . . ?
N2 Si2 C18 113.40(6) . . ?
C17 Si2 C16 107.68(7) . . ?
C17 Si2 C18 105.73(7) . . ?
C18 Si2 C16 106.53(7) . . ?
N1 Al1 N2 109.61(5) . . ?
N1 Al1 C51 116.79(5) . . ?
N1 Al1 C53 106.24(5) . . ?
N2 Al1 C51 104.74(5) . . ?
N2 Al1 C53 116.87(5) . . ?
C53 Al1 C51 102.89(5) . . ?
Si1 N1 Al1 122.64(6) . . ?
C1 N1 Si1 117.64(8) . . ?
C1 N1 Al1 118.44(8) . . ?
Si2 N2 Al1 123.24(6) . . ?
C19 N2 Si2 114.34(8) . . ?
C19 N2 Al1 121.00(8) . . ?
C2 C1 N1 121.13(12) . . ?
C2 C1 C6 118.48(13) . . ?
C6 C1 N1 120.39(12) . . ?
C1 C2 C7 122.56(12) . . ?
C3 C2 C1 119.68(14) . . ?
C3 C2 C7 117.71(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.66(15) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.86(14) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.95(15) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C10 122.32(12) . . ?
C5 C6 C1 119.27(14) . . ?
C5 C6 C10 118.41(13) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 110.62(14) . . ?
C2 C7 C9 112.44(14) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.51(15) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 112.15(14) . . ?
C6 C10 C12 112.08(13) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.53(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 108.3 . . ?
Si1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 Si1 115.93(10) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
Si2 C16 H16A 108.3 . . ?
Si2 C16 H16B 108.3 . . ?
C15 C16 Si2 115.73(10) . . ?
C15 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.70(12) . . ?
C24 C19 N2 121.14(11) . . ?
C24 C19 C20 118.12(12) . . ?
C19 C20 C25 122.29(12) . . ?
C21 C20 C19 119.45(13) . . ?
C21 C20 C25 118.19(12) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.87(14) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.78(14) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.36(14) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 122.03(12) . . ?
C23 C24 C19 119.95(13) . . ?
C23 C24 C28 117.94(13) . . ?
C20 C25 H25 107.9 . . ?
C20 C25 C26 110.27(12) . . ?
C20 C25 C27 113.49(12) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.32(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.9 . . ?
C24 C28 C29 109.22(12) . . ?
C24 C28 C30 112.86(14) . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C30 C28 C29 110.88(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C51 Al1 163.59(11) . . ?
C51 C52 C55 175.55(14) . . ?
C54 C53 Al1 170.17(12) . . ?
C53 C54 C61 179.04(18) . . ?
C56 C55 C52 122.02(13) . . ?
C60 C55 C52 119.75(13) . . ?
C60 C55 C56 118.22(13) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.73(15) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.14(14) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.84(14) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.04(15) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121.01(14) . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C54 121.66(18) . . ?
C62 C61 C66 118.23(17) . . ?
C66 C61 C54 120.11(17) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.6(2) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.7(2) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.20(18) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1(2) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.2(2) . . ?
C65 C66 H66 119.4 . . ?

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
Cu1 C31 C48 C47 168.48(9) . . . . ?
Cu1 C31 C48 C49 47.12(16) . . . . ?
Cu1 C31 C48 C50 -72.31(14) . . . . ?
N3 C31 C48 C47 -12.22(14) . . . . ?
N3 C31 C48 C49 -133.57(12) . . . . ?
N3 C31 C48 C50 106.99(12) . . . . ?
N3 C32 C33 C34 -179.05(11) . . . . ?
N3 C32 C33 C38 5.11(18) . . . . ?
N3 C32 C37 C36 179.42(10) . . . . ?
N3 C32 C37 C41 -4.89(17) . . . . ?
N3 C44 C47 C48 -17.60(13) . . . . ?
C31 N3 C32 C33 -98.87(14) . . . . ?
C31 N3 C32 C37 78.25(15) . . . . ?
C31 N3 C44 C45 129.86(12) . . . . ?
C31 N3 C44 C46 -108.62(13) . . . . ?
C31 N3 C44 C47 10.93(14) . . . . ?
C32 N3 C31 Cu1 6.93(16) . . . . ?
C32 N3 C31 C48 -172.44(11) . . . . ?
C32 N3 C44 C45 -57.08(15) . . . . ?
C32 N3 C44 C46 64.43(15) . . . . ?
C32 N3 C44 C47 -176.02(11) . . . . ?
C32 C33 C34 C35 -1.41(19) . . . . ?
C32 C33 C38 C39 106.31(14) . . . . ?
C32 C33 C38 C40 -130.85(13) . . . . ?
C32 C37 C41 C42 -108.66(13) . . . . ?
C32 C37 C41 C43 128.99(13) . . . . ?
C33 C32 C37 C36 -3.55(17) . . . . ?
C33 C32 C37 C41 172.14(11) . . . . ?
C33 C34 C35 C36 -1.4(2) . . . . ?
C34 C33 C38 C39 -69.50(15) . . . . ?
C34 C33 C38 C40 53.34(16) . . . . ?
C34 C35 C36 C37 1.8(2) . . . . ?
C35 C36 C37 C32 0.63(18) . . . . ?
C35 C36 C37 C41 -175.38(12) . . . . ?
C36 C37 C41 C42 67.03(14) . . . . ?
C36 C37 C41 C43 -55.33(15) . . . . ?
C37 C32 C33 C34 3.93(18) . . . . ?
C37 C32 C33 C38 -171.90(11) . . . . ?
C38 C33 C34 C35 174.66(12) . . . . ?
C44 N3 C31 Cu1 -179.89(8) . . . . ?
C44 N3 C31 C48 0.75(15) . . . . ?
C44 N3 C32 C33 88.37(14) . . . . ?
C44 N3 C32 C37 -94.52(14) . . . . ?
C44 C47 C48 C31 18.86(14) . . . . ?
C44 C47 C48 C49 140.07(11) . . . . ?
C44 C47 C48 C50 -97.38(12) . . . . ?
C45 C44 C47 C48 -136.71(11) . . . . ?
C46 C44 C47 C48 98.76(13) . . . . ?
Cu1A C31A C48A C47A 166.00(11) . . . . ?
Cu1A C31A C48A C49A 47.41(16) . . . . ?
Cu1A C31A C48A C50A -72.32(17) . . . . ?
N3A C31A C48A C47A -11.25(16) . . . . ?
N3A C31A C48A C49A -129.84(13) . . . . ?
N3A C31A C48A C50A 110.43(15) . . . . ?
N3A C32A C33A C34A 177.68(14) . . . . ?
N3A C32A C33A C38A 0.6(2) . . . . ?
N3A C32A C37A C36A -178.07(13) . . . . ?
N3A C32A C37A C41A -1.0(2) . . . . ?
N3A C44A C47A C48A -18.37(17) . . . . ?
C31A N3A C32A C33A -89.52(16) . . . . ?
C31A N3A C32A C37A 86.63(17) . . . . ?
C31A N3A C44A C45A 131.46(15) . . . . ?
C31A N3A C44A C46A -108.15(16) . . . . ?
C31A N3A C44A C47A 12.56(17) . . . . ?
C32A N3A C31A Cu1A 2.77(19) . . . . ?
C32A N3A C31A C48A -179.95(12) . . . . ?
C32A N3A C44A C45A -49.47(19) . . . . ?
C32A N3A C44A C46A 70.92(18) . . . . ?
C32A N3A C44A C47A -168.38(13) . . . . ?
C32A C33A C34A C35A -0.1(3) . . . . ?
C32A C33A C38A C39A 109.91(17) . . . . ?
C32A C33A C38A C40A -126.32(16) . . . . ?
C32A C37A C41A C42A -109.90(17) . . . . ?
C32A C37A C41A C43A 126.47(16) . . . . ?
C33A C32A C37A C36A -2.1(2) . . . . ?
C33A C32A C37A C41A 174.95(14) . . . . ?
C33A C34A C35A C36A -0.9(3) . . . . ?
C34A C33A C38A C39A -67.16(19) . . . . ?
C34A C33A C38A C40A 56.6(2) . . . . ?
C34A C35A C36A C37A 0.4(3) . . . . ?
C35A C36A C37A C32A 1.0(2) . . . . ?
C35A C36A C37A C41A -176.22(16) . . . . ?
C36A C37A C41A C42A 67.11(19) . . . . ?
C36A C37A C41A C43A -56.52(19) . . . . ?
C37A C32A C33A C34A 1.7(2) . . . . ?
C37A C32A C33A C38A -175.43(14) . . . . ?
C38A C33A C34A C35A 177.13(17) . . . . ?
C44A N3A C31A Cu1A -178.14(10) . . . . ?
C44A N3A C31A C48A -0.86(17) . . . . ?
C44A N3A C32A C33A 91.45(16) . . . . ?
C44A N3A C32A C37A -92.40(16) . . . . ?
C44A C47A C48A C31A 18.83(18) . . . . ?
C44A C47A C48A C49A 135.98(14) . . . . ?
C44A C47A C48A C50A -99.59(16) . . . . ?
C45A C44A C47A C48A -136.98(15) . . . . ?
C46A C44A C47A C48A 99.83(16) . . . . ?
Si1 N1 C1 C2 78.39(14) . . . . ?
Si1 N1 C1 C6 -101.53(13) . . . . ?
Si1 C15 C16 Si2 83.57(12) . . . . ?
Si2 N2 C19 C20 -93.32(12) . . . . ?
Si2 N2 C19 C24 84.12(13) . . . . ?
Al1 N1 C1 C2 -89.00(14) . . . . ?
Al1 N1 C1 C6 91.08(13) . . . . ?
Al1 N2 C19 C20 99.87(12) . . . . ?
Al1 N2 C19 C24 -82.69(13) . . . . ?
N1 Si1 C15 C16 -26.37(12) . . . . ?
N1 Al1 N2 Si2 44.03(8) . . . . ?
N1 Al1 N2 C19 -150.36(9) . . . . ?
N1 C1 C2 C3 -176.22(13) . . . . ?
N1 C1 C2 C7 6.3(2) . . . . ?
N1 C1 C6 C5 176.95(13) . . . . ?
N1 C1 C6 C10 -3.5(2) . . . . ?
N2 Si2 C16 C15 -29.26(12) . . . . ?
N2 Al1 N1 Si1 42.68(8) . . . . ?
N2 Al1 N1 C1 -150.60(9) . . . . ?
N2 C19 C20 C21 170.07(12) . . . . ?
N2 C19 C20 C25 -13.04(18) . . . . ?
N2 C19 C24 C23 -170.53(12) . . . . ?
N2 C19 C24 C28 12.67(18) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C1 C2 C7 C8 111.71(16) . . . . ?
C1 C2 C7 C9 -124.21(16) . . . . ?
C1 C6 C10 C11 -125.88(15) . . . . ?
C1 C6 C10 C12 110.43(15) . . . . ?
C2 C1 C6 C5 -3.0(2) . . . . ?
C2 C1 C6 C10 176.58(13) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C2 C7 C8 -65.85(19) . . . . ?
C3 C2 C7 C9 58.23(19) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C10 -179.28(16) . . . . ?
C5 C6 C10 C11 53.68(19) . . . . ?
C5 C6 C10 C12 -70.01(18) . . . . ?
C6 C1 C2 C3 3.7(2) . . . . ?
C6 C1 C2 C7 -173.81(13) . . . . ?
C7 C2 C3 C4 175.85(16) . . . . ?
C13 Si1 N1 Al1 -177.20(7) . . . . ?
C13 Si1 N1 C1 15.98(11) . . . . ?
C13 Si1 C15 C16 94.05(11) . . . . ?
C14 Si1 N1 Al1 63.12(9) . . . . ?
C14 Si1 N1 C1 -103.70(10) . . . . ?
C14 Si1 C15 C16 -152.15(11) . . . . ?
C15 Si1 N1 Al1 -58.10(9) . . . . ?
C15 Si1 N1 C1 135.08(10) . . . . ?
C16 Si2 N2 Al1 -56.65(9) . . . . ?
C16 Si2 N2 C19 136.87(9) . . . . ?
C17 Si2 N2 Al1 -177.10(8) . . . . ?
C17 Si2 N2 C19 16.42(11) . . . . ?
C17 Si2 C16 C15 92.79(11) . . . . ?
C18 Si2 N2 Al1 64.41(9) . . . . ?
C18 Si2 N2 C19 -102.06(10) . . . . ?
C18 Si2 C16 C15 -154.17(11) . . . . ?
C19 C20 C21 C22 2.7(2) . . . . ?
C19 C20 C25 C26 -117.31(14) . . . . ?
C19 C20 C25 C27 119.67(14) . . . . ?
C19 C24 C28 C29 107.44(15) . . . . ?
C19 C24 C28 C30 -128.73(14) . . . . ?
C20 C19 C24 C23 6.98(18) . . . . ?
C20 C19 C24 C28 -169.82(12) . . . . ?
C20 C21 C22 C23 2.7(2) . . . . ?
C21 C20 C25 C26 59.62(16) . . . . ?
C21 C20 C25 C27 -63.40(17) . . . . ?
C21 C22 C23 C24 -3.2(2) . . . . ?
C22 C23 C24 C19 -1.7(2) . . . . ?
C22 C23 C24 C28 175.23(14) . . . . ?
C23 C24 C28 C29 -69.42(16) . . . . ?
C23 C24 C28 C30 54.40(18) . . . . ?
C24 C19 C20 C21 -7.45(18) . . . . ?
C24 C19 C20 C25 169.45(12) . . . . ?
C25 C20 C21 C22 -174.32(14) . . . . ?
C51 Al1 N1 Si1 -76.16(8) . . . . ?
C51 Al1 N1 C1 90.56(10) . . . . ?
C51 Al1 N2 Si2 170.07(7) . . . . ?
C51 Al1 N2 C19 -24.32(11) . . . . ?
C52 C55 C56 C57 -177.53(13) . . . . ?
C52 C55 C60 C59 178.21(13) . . . . ?
C53 Al1 N1 Si1 169.80(7) . . . . ?
C53 Al1 N1 C1 -23.48(11) . . . . ?
C53 Al1 N2 Si2 -76.86(8) . . . . ?
C53 Al1 N2 C19 88.75(10) . . . . ?
C54 C61 C62 C63 179.21(15) . . . . ?
C54 C61 C66 C65 -179.36(14) . . . . ?
C55 C56 C57 C58 -0.9(2) . . . . ?
C56 C55 C60 C59 -0.8(2) . . . . ?
C56 C57 C58 C59 -0.3(2) . . . . ?
C57 C58 C59 C60 1.0(2) . . . . ?
C58 C59 C60 C55 -0.4(2) . . . . ?
C60 C55 C56 C57 1.5(2) . . . . ?
C61 C62 C63 C64 0.4(3) . . . . ?
C62 C61 C66 C65 0.1(2) . . . . ?
C62 C63 C64 C65 -0.4(3) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C64 C65 C66 C61 -0.1(2) . . . . ?
C66 C61 C62 C63 -0.2(2) . . . . ?

####################################################################### 
# 
# 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_s21msh113
_database_code_depnum_ccdc_archive 'CCDC 2234324'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H80 Al Cu N4 Si3'
_chemical_formula_sum            'C46 H80 Al Cu N4 Si3'
_chemical_formula_weight         863.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0696(4)
_cell_length_b                   16.5798(5)
_cell_length_c                   20.4317(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.457(2)
_cell_angle_gamma                90
_cell_volume                     5103.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3480
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.028
_diffrn_reflns_theta_min         3.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7580
_reflns_number_total             10112
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          
;
The bridging hydride was located, and refined freely with a riding Uiso value.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Cu(H) groups
2. Rigid body (RIGU) restrains
 Cu1, H1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H1, Al1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.63931(2) 0.69199(2) 0.75484(2) 0.02861(9) Uani 1 1 d . . . . .
H1 H 0.577(2) 0.785(2) 0.7363(15) 0.043 Uiso 1 1 d . U . . .
Si1 Si 0.34030(6) 0.85954(5) 0.82126(4) 0.0515(2) Uani 1 1 d . . . . .
Si2 Si 0.29514(5) 0.74532(6) 0.65872(4) 0.04402(18) Uani 1 1 d . . . . .
Si3 Si 0.63299(5) 0.48568(4) 0.81256(4) 0.04163(17) Uani 1 1 d . . . . .
Al1 Al 0.47054(4) 0.73686(4) 0.75010(3) 0.02516(14) Uani 1 1 d . . . . .
N1 N 0.41383(14) 0.77951(13) 0.82071(10) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.40913(13) 0.74204(13) 0.67144(9) 0.0301(4) Uani 1 1 d . . . . .
N3 N 0.83638(14) 0.69206(14) 0.78443(10) 0.0343(4) Uani 1 1 d . . . . .
N4 N 0.80377(14) 0.67847(13) 0.68209(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.44071(15) 0.74306(14) 0.88189(11) 0.0281(4) Uani 1 1 d . . . . .
C2 C 0.40079(17) 0.67028(16) 0.90173(12) 0.0352(5) Uani 1 1 d . . . . .
C3 C 0.4307(2) 0.63257(19) 0.95886(14) 0.0496(7) Uani 1 1 d . . . . .
H3 H 0.4045 0.5844 0.9715 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4976(3) 0.6647(2) 0.99694(15) 0.0618(9) Uani 1 1 d . . . . .
H4 H 0.5177 0.6381 1.0346 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5350(2) 0.7371(2) 0.97876(16) 0.0536(8) Uani 1 1 d . . . . .
H5 H 0.580(3) 0.758(3) 1.003(2) 0.067(12) Uiso 1 1 d . . . . .
C6 C 0.50810(17) 0.77770(17) 0.92192(13) 0.0376(5) Uani 1 1 d . . . . .
C7 C 0.3243(2) 0.63290(19) 0.86334(15) 0.0477(7) Uani 1 1 d . . . . .
H7 H 0.3209 0.6601 0.8208 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3353(3) 0.5435(2) 0.8500(2) 0.0729(11) Uani 1 1 d . . . . .
H8A H 0.3893 0.5348 0.8271 0.109 Uiso 1 1 calc R U . . .
H8B H 0.2859 0.5246 0.8238 0.109 Uiso 1 1 calc R U . . .
H8C H 0.3378 0.5147 0.8908 0.109 Uiso 1 1 calc R U . . .
C9 C 0.2362(2) 0.6486(3) 0.8971(2) 0.0697(10) Uani 1 1 d . . . . .
H9A H 0.2366 0.6217 0.9387 0.105 Uiso 1 1 calc R U . . .
H9B H 0.1880 0.6285 0.8702 0.105 Uiso 1 1 calc R U . . .
H9C H 0.2289 0.7056 0.9036 0.105 Uiso 1 1 calc R U . . .
C10 C 0.5506(2) 0.85763(18) 0.90514(18) 0.0500(7) Uani 1 1 d . . . . .
H10 H 0.5177 0.8810 0.8677 0.060 Uiso 1 1 calc R U . A 1
C11 C 0.6464(2) 0.8475(2) 0.88643(16) 0.0531(8) Uani 1 1 d . . . . .
H11A H 0.6710 0.8992 0.8759 0.080 Uiso 1 1 calc R U . B 1
H11B H 0.6494 0.8126 0.8491 0.080 Uiso 1 1 calc R U . B 1
H11C H 0.6796 0.8242 0.9224 0.080 Uiso 1 1 calc R U . B 1
C13 C 0.3903(3) 0.9535(2) 0.78627(19) 0.0749(12) Uani 1 1 d . . . . .
H13A H 0.4355 0.9737 0.8159 0.112 Uiso 1 1 calc R U . . .
H13B H 0.3449 0.9936 0.7800 0.112 Uiso 1 1 calc R U . . .
H13C H 0.4161 0.9412 0.7450 0.112 Uiso 1 1 calc R U . . .
C14 C 0.3065(3) 0.8807(3) 0.90746(18) 0.0831(15) Uani 1 1 d . . . . .
H14A H 0.2522 0.8528 0.9160 0.125 Uiso 1 1 calc R U . . .
H14B H 0.2978 0.9377 0.9129 0.125 Uiso 1 1 calc R U . . .
H14C H 0.3523 0.8626 0.9375 0.125 Uiso 1 1 calc R U . . .
C15 C 0.2357(2) 0.8386(3) 0.77283(18) 0.0674(11) Uani 1 1 d . . . . .
H15A H 0.2117 0.7880 0.7882 0.081 Uiso 1 1 calc R U . . .
H15B H 0.1932 0.8804 0.7832 0.081 Uiso 1 1 calc R U . . .
C16 C 0.2409(2) 0.8338(3) 0.69780(17) 0.0631(10) Uani 1 1 d . . . . .
H16A H 0.2714 0.8818 0.6833 0.076 Uiso 1 1 calc R U . . .
H16B H 0.1806 0.8368 0.6801 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2687(2) 0.7556(3) 0.56863(17) 0.0707(11) Uani 1 1 d . . . . .
H17A H 0.2867 0.8080 0.5539 0.106 Uiso 1 1 calc R U . . .
H17B H 0.2059 0.7493 0.5610 0.106 Uiso 1 1 calc R U . . .
H17C H 0.2998 0.7149 0.5450 0.106 Uiso 1 1 calc R U . . .
C18 C 0.2379(2) 0.6527(3) 0.68860(18) 0.0617(9) Uani 1 1 d . . . . .
H18A H 0.2750 0.6065 0.6818 0.093 Uiso 1 1 calc R U . . .
H18B H 0.1826 0.6459 0.6649 0.093 Uiso 1 1 calc R U . . .
H18C H 0.2269 0.6582 0.7345 0.093 Uiso 1 1 calc R U . . .
C19 C 0.46093(15) 0.73743(16) 0.61361(11) 0.0310(5) Uani 1 1 d . . . . .
C20 C 0.49336(16) 0.80848(18) 0.58469(12) 0.0377(5) Uani 1 1 d . . . . .
C21 C 0.53838(18) 0.8037(2) 0.52592(13) 0.0481(7) Uani 1 1 d . . . . .
H21 H 0.5589 0.8508 0.5067 0.058 Uiso 1 1 calc R U . . .
C22 C 0.55311(19) 0.7310(2) 0.49584(13) 0.0501(7) Uani 1 1 d . . . . .
H22 H 0.5824 0.7291 0.4563 0.060 Uiso 1 1 calc R U . . .
C23 C 0.52431(19) 0.6614(2) 0.52456(13) 0.0468(7) Uani 1 1 d . . . . .
H23 H 0.5350 0.6122 0.5044 0.056 Uiso 1 1 calc R U . . .
C24 C 0.47888(17) 0.66268(18) 0.58385(12) 0.0390(6) Uani 1 1 d . . . . .
C25 C 0.4804(2) 0.88987(19) 0.61612(15) 0.0502(7) Uani 1 1 d . . . . .
H25 H 0.4486 0.8811 0.6568 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5691(3) 0.9282(2) 0.6345(2) 0.0808(13) Uani 1 1 d . . . . .
H26A H 0.6015 0.9387 0.5955 0.121 Uiso 1 1 calc R U . . .
H26B H 0.6027 0.8922 0.6623 0.121 Uiso 1 1 calc R U . . .
H26C H 0.5593 0.9780 0.6572 0.121 Uiso 1 1 calc R U . . .
C27 C 0.4243(3) 0.9472(3) 0.5736(2) 0.0775(11) Uani 1 1 d . . . . .
H27A H 0.4179 0.9977 0.5960 0.116 Uiso 1 1 calc R U . . .
H27B H 0.3668 0.9239 0.5654 0.116 Uiso 1 1 calc R U . . .
H27C H 0.4530 0.9560 0.5328 0.116 Uiso 1 1 calc R U . . .
C28 C 0.4491(2) 0.58245(19) 0.61201(16) 0.0513(7) Uani 1 1 d . . . . .
H28 H 0.4248 0.5931 0.6552 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5252(3) 0.5228(2) 0.62117(18) 0.0645(9) Uani 1 1 d . . . . .
H29A H 0.5040 0.4748 0.6420 0.097 Uiso 1 1 calc R U . . .
H29B H 0.5713 0.5467 0.6481 0.097 Uiso 1 1 calc R U . . .
H29C H 0.5484 0.5091 0.5793 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3752(3) 0.5448(3) 0.5693(2) 0.0790(12) Uani 1 1 d . . . . .
H30A H 0.3974 0.5334 0.5266 0.119 Uiso 1 1 calc R U . . .
H30B H 0.3264 0.5818 0.5653 0.119 Uiso 1 1 calc R U . . .
H30C H 0.3556 0.4957 0.5891 0.119 Uiso 1 1 calc R U . . .
C31 C 0.76695(15) 0.69033(15) 0.74107(11) 0.0294(4) Uani 1 1 d . . . . .
C32 C 0.82441(19) 0.70930(17) 0.85448(12) 0.0390(6) Uani 1 1 d . . . . .
H32 H 0.7603 0.7111 0.8613 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8616(3) 0.6431(2) 0.89843(14) 0.0557(8) Uani 1 1 d . . . . .
H33A H 0.8434 0.5915 0.8815 0.084 Uiso 1 1 calc R U . . .
H33B H 0.8396 0.6497 0.9418 0.084 Uiso 1 1 calc R U . . .
H33C H 0.9252 0.6461 0.8999 0.084 Uiso 1 1 calc R U . . .
C34 C 0.8606(2) 0.79195(19) 0.87234(15) 0.0491(7) Uani 1 1 d . . . . .
H34A H 0.9236 0.7928 0.8664 0.074 Uiso 1 1 calc R U . . .
H34B H 0.8484 0.8035 0.9172 0.074 Uiso 1 1 calc R U . . .
H34C H 0.8329 0.8319 0.8447 0.074 Uiso 1 1 calc R U . . .
C35 C 0.91649(17) 0.68113(18) 0.75293(14) 0.0410(6) Uani 1 1 d . . . . .
C36 C 1.0065(2) 0.6794(3) 0.78533(17) 0.0597(9) Uani 1 1 d . . . . .
H36A H 1.0118 0.6324 0.8126 0.090 Uiso 1 1 calc R U . . .
H36B H 1.0146 0.7269 0.8117 0.090 Uiso 1 1 calc R U . . .
H36C H 1.0510 0.6778 0.7525 0.090 Uiso 1 1 calc R U . . .
C37 C 0.89607(17) 0.67243(18) 0.68852(13) 0.0401(6) Uani 1 1 d . . . . .
C38 C 0.9587(2) 0.6596(3) 0.63409(16) 0.0596(9) Uani 1 1 d . . . . .
H38A H 1.0183 0.6702 0.6495 0.089 Uiso 1 1 calc R U . . .
H38B H 0.9438 0.6956 0.5987 0.089 Uiso 1 1 calc R U . . .
H38C H 0.9544 0.6049 0.6191 0.089 Uiso 1 1 calc R U . . .
C39 C 0.74994(17) 0.67772(17) 0.62096(11) 0.0351(5) Uani 1 1 d . . . . .
H39 H 0.6878 0.6821 0.6335 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7586(2) 0.5985(2) 0.58423(14) 0.0494(7) Uani 1 1 d . . . . .
H40A H 0.8167 0.5948 0.5663 0.074 Uiso 1 1 calc R U . . .
H40B H 0.7146 0.5962 0.5494 0.074 Uiso 1 1 calc R U . . .
H40C H 0.7498 0.5543 0.6138 0.074 Uiso 1 1 calc R U . . .
C41 C 0.7697(2) 0.7512(2) 0.57934(16) 0.0534(8) Uani 1 1 d . . . . .
H41A H 0.7617 0.7993 0.6048 0.080 Uiso 1 1 calc R U . . .
H41B H 0.7299 0.7522 0.5419 0.080 Uiso 1 1 calc R U . . .
H41C H 0.8298 0.7486 0.5651 0.080 Uiso 1 1 calc R U . . .
C42 C 0.52155(16) 0.63170(14) 0.77426(11) 0.0302(5) Uani 1 1 d . . . . .
C43 C 0.57932(17) 0.58071(15) 0.78590(12) 0.0337(5) Uani 1 1 d . . . . .
C44 C 0.6624(3) 0.4966(2) 0.90140(16) 0.0630(9) Uani 1 1 d . . . . .
H44A H 0.7032 0.5406 0.9074 0.094 Uiso 1 1 calc R U . . .
H44B H 0.6895 0.4477 0.9172 0.094 Uiso 1 1 calc R U . . .
H44C H 0.6096 0.5070 0.9253 0.094 Uiso 1 1 calc R U . . .
C45 C 0.5515(3) 0.4025(2) 0.8001(2) 0.0697(10) Uani 1 1 d . . . . .
H45A H 0.5009 0.4119 0.8266 0.105 Uiso 1 1 calc R U . . .
H45B H 0.5787 0.3521 0.8124 0.105 Uiso 1 1 calc R U . . .
H45C H 0.5330 0.4004 0.7548 0.105 Uiso 1 1 calc R U . . .
C46 C 0.7318(2) 0.4672(2) 0.76184(15) 0.0509(7) Uani 1 1 d . . . . .
H46A H 0.7137 0.4642 0.7165 0.076 Uiso 1 1 calc R U . . .
H46B H 0.7593 0.4173 0.7749 0.076 Uiso 1 1 calc R U . . .
H46C H 0.7734 0.5106 0.7679 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5461(4) 0.9165(3) 0.9624(3) 0.115(2) Uani 1 1 d . . . C 1
H12A H 0.5802 0.8957 0.9989 0.172 Uiso 1 1 calc R U . . .
H12B H 0.4855 0.9231 0.9746 0.172 Uiso 1 1 calc R U . . .
H12C H 0.5699 0.9677 0.9496 0.172 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
Cu1 H1 1.84(3) . ?
Cu1 Al1 2.6493(7) . ?
Cu1 C31 1.951(2) . ?
Cu1 C42 2.084(2) . ?
Cu1 C43 2.157(2) . ?
Si1 N1 1.729(2) . ?
Si1 C13 1.879(4) . ?
Si1 C14 1.879(3) . ?
Si1 C15 1.872(4) . ?
Si2 N2 1.732(2) . ?
Si2 C16 1.868(4) . ?
Si2 C17 1.881(3) . ?
Si2 C18 1.871(4) . ?
Si3 C43 1.847(2) . ?
Si3 C44 1.866(4) . ?
Si3 C45 1.860(4) . ?
Si3 C46 1.861(3) . ?
Al1 H1 1.81(3) . ?
Al1 N1 1.837(2) . ?
Al1 N2 1.836(2) . ?
Al1 C42 1.963(2) . ?
N1 C1 1.437(3) . ?
N2 C19 1.435(3) . ?
N3 C31 1.354(3) . ?
N3 C32 1.475(3) . ?
N3 C35 1.394(3) . ?
N4 C31 1.354(3) . ?
N4 C37 1.397(3) . ?
N4 C39 1.472(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.410(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.510(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(6) . ?
C5 H5 0.90(4) . ?
C5 C6 1.394(4) . ?
C6 C10 1.515(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.516(5) . ?
C7 C9 1.535(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.512(4) . ?
C10 C12 1.526(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.539(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.411(4) . ?
C19 C24 1.410(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.509(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(4) . ?
C24 C28 1.522(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.519(5) . ?
C25 C27 1.528(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.523(5) . ?
C28 C30 1.530(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.516(4) . ?
C32 C34 1.516(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.495(4) . ?
C35 C37 1.352(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.492(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.520(4) . ?
C39 C41 1.520(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.232(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
Al1 Cu1 H1 43.1(10) . . ?
C31 Cu1 H1 119.1(10) . . ?
C31 Cu1 Al1 161.38(7) . . ?
C31 Cu1 C42 150.25(10) . . ?
C31 Cu1 C43 116.90(10) . . ?
C42 Cu1 H1 90.2(10) . . ?
C42 Cu1 Al1 47.17(7) . . ?
C42 Cu1 C43 33.73(10) . . ?
C43 Cu1 H1 123.9(10) . . ?
C43 Cu1 Al1 80.90(7) . . ?
N1 Si1 C13 111.74(15) . . ?
N1 Si1 C14 109.80(14) . . ?
N1 Si1 C15 112.69(15) . . ?
C14 Si1 C13 108.8(2) . . ?
C15 Si1 C13 107.0(2) . . ?
C15 Si1 C14 106.57(19) . . ?
N2 Si2 C16 113.82(15) . . ?
N2 Si2 C17 109.55(13) . . ?
N2 Si2 C18 112.88(14) . . ?
C16 Si2 C17 105.22(18) . . ?
C16 Si2 C18 107.11(18) . . ?
C18 Si2 C17 107.82(18) . . ?
C43 Si3 C44 107.20(14) . . ?
C43 Si3 C45 108.05(15) . . ?
C43 Si3 C46 109.08(13) . . ?
C45 Si3 C44 110.16(19) . . ?
C45 Si3 C46 109.64(18) . . ?
C46 Si3 C44 112.58(16) . . ?
Cu1 Al1 H1 43.8(10) . . ?
N1 Al1 Cu1 123.01(8) . . ?
N1 Al1 H1 112.6(10) . . ?
N1 Al1 C42 109.35(10) . . ?
N2 Al1 Cu1 120.48(7) . . ?
N2 Al1 H1 105.7(10) . . ?
N2 Al1 N1 115.80(10) . . ?
N2 Al1 C42 116.55(10) . . ?
C42 Al1 Cu1 51.10(7) . . ?
C42 Al1 H1 94.9(10) . . ?
Si1 N1 Al1 127.71(12) . . ?
C1 N1 Si1 118.92(15) . . ?
C1 N1 Al1 113.24(14) . . ?
Si2 N2 Al1 127.51(11) . . ?
C19 N2 Si2 115.88(15) . . ?
C19 N2 Al1 116.47(15) . . ?
C31 N3 C32 121.8(2) . . ?
C31 N3 C35 111.0(2) . . ?
C35 N3 C32 127.0(2) . . ?
C31 N4 C37 110.9(2) . . ?
C31 N4 C39 121.8(2) . . ?
C37 N4 C39 127.2(2) . . ?
C2 C1 N1 119.7(2) . . ?
C6 C1 N1 121.1(2) . . ?
C6 C1 C2 119.2(2) . . ?
C1 C2 C7 121.8(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 118.6(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119(3) . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 H5 118(3) . . ?
C1 C6 C10 121.8(3) . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 119.7(3) . . ?
C2 C7 H7 107.1 . . ?
C2 C7 C8 114.1(3) . . ?
C2 C7 C9 110.7(3) . . ?
C8 C7 H7 107.1 . . ?
C8 C7 C9 110.3(3) . . ?
C9 C7 H7 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.3 . . ?
C6 C10 C12 111.0(3) . . ?
C11 C10 C6 111.8(3) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C12 109.0(3) . . ?
C12 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.8 . . ?
Si1 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 Si1 118.2(2) . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
Si2 C16 H16A 107.3 . . ?
Si2 C16 H16B 107.3 . . ?
C15 C16 Si2 120.1(2) . . ?
C15 C16 H16A 107.3 . . ?
C15 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.1(2) . . ?
C24 C19 N2 121.1(2) . . ?
C24 C19 C20 118.8(2) . . ?
C19 C20 C25 121.2(2) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 C25 119.2(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 123.0(2) . . ?
C23 C24 C19 119.2(3) . . ?
C23 C24 C28 117.8(3) . . ?
C20 C25 H25 107.4 . . ?
C20 C25 C26 110.9(3) . . ?
C20 C25 C27 113.0(3) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 110.5(3) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 112.7(3) . . ?
C24 C28 C30 111.0(3) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 109.9(3) . . ?
C30 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Cu1 130.81(17) . . ?
N4 C31 Cu1 123.93(17) . . ?
N4 C31 N3 105.0(2) . . ?
N3 C32 H32 106.8 . . ?
N3 C32 C33 112.4(2) . . ?
N3 C32 C34 110.9(2) . . ?
C33 C32 H32 106.8 . . ?
C34 C32 H32 106.8 . . ?
C34 C32 C33 112.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 125.8(3) . . ?
C37 C35 N3 106.6(2) . . ?
C37 C35 C36 127.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 126.0(3) . . ?
C35 C37 N4 106.6(2) . . ?
C35 C37 C38 127.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 106.7 . . ?
N4 C39 C40 112.0(2) . . ?
N4 C39 C41 110.9(2) . . ?
C40 C39 H39 106.7 . . ?
C41 C39 H39 106.7 . . ?
C41 C39 C40 113.4(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 Cu1 81.72(9) . . ?
C43 C42 Cu1 76.40(16) . . ?
C43 C42 Al1 158.1(2) . . ?
Si3 C43 Cu1 129.25(13) . . ?
C42 C43 Cu1 69.87(15) . . ?
C42 C43 Si3 160.7(2) . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Cu1 Al1 N1 Si1 138.50(13) . . . . ?
Cu1 Al1 N1 C1 -37.2(2) . . . . ?
Cu1 Al1 N2 Si2 162.83(11) . . . . ?
Cu1 Al1 N2 C19 -12.6(2) . . . . ?
Cu1 C42 C43 Si3 173.9(7) . . . . ?
Si1 N1 C1 C2 100.3(2) . . . . ?
Si1 N1 C1 C6 -81.3(2) . . . . ?
Si1 C15 C16 Si2 71.8(4) . . . . ?
Si2 N2 C19 C20 93.3(2) . . . . ?
Si2 N2 C19 C24 -85.4(3) . . . . ?
Al1 N1 C1 C2 -83.6(2) . . . . ?
Al1 N1 C1 C6 94.8(2) . . . . ?
Al1 N2 C19 C20 -90.7(2) . . . . ?
Al1 N2 C19 C24 90.6(2) . . . . ?
Al1 C42 C43 Cu1 -2.9(5) . . . . ?
Al1 C42 C43 Si3 171.0(3) . . . . ?
N1 Si1 C15 C16 -70.0(3) . . . . ?
N1 Al1 N2 Si2 -26.58(19) . . . . ?
N1 Al1 N2 C19 157.97(17) . . . . ?
N1 C1 C2 C3 176.0(2) . . . . ?
N1 C1 C2 C7 -5.5(3) . . . . ?
N1 C1 C6 C5 -176.2(2) . . . . ?
N1 C1 C6 C10 4.5(3) . . . . ?
N2 Si2 C16 C15 -69.7(3) . . . . ?
N2 Al1 N1 Si1 -31.8(2) . . . . ?
N2 Al1 N1 C1 152.50(16) . . . . ?
N2 C19 C20 C21 -175.5(2) . . . . ?
N2 C19 C20 C25 4.5(4) . . . . ?
N2 C19 C24 C23 175.3(2) . . . . ?
N2 C19 C24 C28 -3.0(4) . . . . ?
N3 C35 C37 N4 0.2(3) . . . . ?
N3 C35 C37 C38 179.6(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C7 C8 132.0(3) . . . . ?
C1 C2 C7 C9 -102.9(3) . . . . ?
C1 C6 C10 C11 -111.6(3) . . . . ?
C1 C6 C10 C12 126.4(4) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C2 C1 C6 C10 -177.1(2) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C2 C7 C8 -49.6(4) . . . . ?
C3 C2 C7 C9 75.5(4) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C10 179.0(3) . . . . ?
C5 C6 C10 C11 69.2(4) . . . . ?
C5 C6 C10 C12 -52.8(4) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C6 C1 C2 C7 176.0(2) . . . . ?
C7 C2 C3 C4 -177.8(3) . . . . ?
C13 Si1 N1 Al1 -56.5(2) . . . . ?
C13 Si1 N1 C1 118.9(2) . . . . ?
C13 Si1 C15 C16 53.2(3) . . . . ?
C14 Si1 N1 Al1 -177.4(2) . . . . ?
C14 Si1 N1 C1 -1.9(3) . . . . ?
C14 Si1 C15 C16 169.5(3) . . . . ?
C15 Si1 N1 Al1 64.0(2) . . . . ?
C15 Si1 N1 C1 -120.5(2) . . . . ?
C16 Si2 N2 Al1 59.6(2) . . . . ?
C16 Si2 N2 C19 -124.9(2) . . . . ?
C17 Si2 N2 Al1 177.1(2) . . . . ?
C17 Si2 N2 C19 -7.4(3) . . . . ?
C17 Si2 C16 C15 170.4(3) . . . . ?
C18 Si2 N2 Al1 -62.7(2) . . . . ?
C18 Si2 N2 C19 112.7(2) . . . . ?
C18 Si2 C16 C15 55.8(4) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C19 C20 C25 C26 117.9(3) . . . . ?
C19 C20 C25 C27 -117.4(3) . . . . ?
C19 C24 C28 C29 -126.5(3) . . . . ?
C19 C24 C28 C30 109.8(3) . . . . ?
C20 C19 C24 C23 -3.3(4) . . . . ?
C20 C19 C24 C28 178.4(3) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C20 C25 C26 -62.1(4) . . . . ?
C21 C20 C25 C27 62.6(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C19 1.4(4) . . . . ?
C22 C23 C24 C28 179.8(3) . . . . ?
C23 C24 C28 C29 55.2(4) . . . . ?
C23 C24 C28 C30 -68.6(4) . . . . ?
C24 C19 C20 C21 3.1(4) . . . . ?
C24 C19 C20 C25 -176.8(2) . . . . ?
C25 C20 C21 C22 179.0(3) . . . . ?
C31 N3 C32 C33 123.9(3) . . . . ?
C31 N3 C32 C34 -108.8(3) . . . . ?
C31 N3 C35 C36 -179.8(3) . . . . ?
C31 N3 C35 C37 0.0(3) . . . . ?
C31 N4 C37 C35 -0.3(3) . . . . ?
C31 N4 C37 C38 -179.7(3) . . . . ?
C31 N4 C39 C40 -121.3(3) . . . . ?
C31 N4 C39 C41 111.0(3) . . . . ?
C32 N3 C31 Cu1 -10.3(4) . . . . ?
C32 N3 C31 N4 175.9(2) . . . . ?
C32 N3 C35 C36 4.3(5) . . . . ?
C32 N3 C35 C37 -175.8(3) . . . . ?
C35 N3 C31 Cu1 173.6(2) . . . . ?
C35 N3 C31 N4 -0.2(3) . . . . ?
C35 N3 C32 C33 -60.7(4) . . . . ?
C35 N3 C32 C34 66.6(4) . . . . ?
C36 C35 C37 N4 180.0(3) . . . . ?
C36 C35 C37 C38 -0.5(6) . . . . ?
C37 N4 C31 Cu1 -174.08(19) . . . . ?
C37 N4 C31 N3 0.3(3) . . . . ?
C37 N4 C39 C40 62.7(4) . . . . ?
C37 N4 C39 C41 -65.0(4) . . . . ?
C39 N4 C31 Cu1 9.3(3) . . . . ?
C39 N4 C31 N3 -176.3(2) . . . . ?
C39 N4 C37 C35 176.1(3) . . . . ?
C39 N4 C37 C38 -3.4(5) . . . . ?
C42 Al1 N1 Si1 -165.93(15) . . . . ?
C42 Al1 N1 C1 18.4(2) . . . . ?
C42 Al1 N2 Si2 104.19(16) . . . . ?
C42 Al1 N2 C19 -71.3(2) . . . . ?
C44 Si3 C43 Cu1 84.2(2) . . . . ?
C44 Si3 C43 C42 -88.4(7) . . . . ?
C45 Si3 C43 Cu1 -157.08(19) . . . . ?
C45 Si3 C43 C42 30.3(7) . . . . ?
C46 Si3 C43 Cu1 -38.0(2) . . . . ?
C46 Si3 C43 C42 149.4(7) . . . . ?

####################################################################### 
# 
# 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_e21msh29
_database_code_depnum_ccdc_archive 'CCDC 2234325'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '4(C47 H80 Al Cu N4 Si2)'
_chemical_formula_sum            'C188 H320 Al4 Cu4 N16 Si8'
_chemical_formula_weight         3391.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2074(3)
_cell_length_b                   12.7848(2)
_cell_length_c                   24.4265(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_volume                     4975.39(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16749
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.7400
_cell_measurement_theta_min      3.2560
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.169
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.376
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10619
_reflns_number_total             13342
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+1.7548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
The hydride was located and refined with a fixed Uiso value.
 

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H1(0.05)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.71672(2) 0.49172(2) 0.42604(2) 0.01984(5) Uani 1 1 d . . . . .
H1 H 0.8140(13) 0.4435(16) 0.4107(8) 0.050 Uiso 1 1 d . U . . .
Si1 Si 0.79786(3) 0.14825(3) 0.30763(2) 0.02727(10) Uani 1 1 d . . . . .
Si2 Si 0.87179(3) 0.40337(4) 0.24725(2) 0.02617(10) Uani 1 1 d . . . . .
Al1 Al 0.77033(2) 0.37933(3) 0.34859(2) 0.01649(9) Uani 1 1 d . . . . .
N1 N 0.79856(7) 0.24076(9) 0.35970(5) 0.0205(2) Uani 1 1 d . . . . .
N2 N 0.79530(7) 0.43810(10) 0.28463(5) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.70732(8) 0.65983(10) 0.51166(5) 0.0242(3) Uani 1 1 d . . . . .
N4 N 0.75768(8) 0.51494(10) 0.54786(5) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.81559(9) 0.20137(11) 0.41592(6) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.74978(10) 0.16404(12) 0.44144(7) 0.0270(3) Uani 1 1 d . . . . .
C3 C 0.76937(12) 0.11856(13) 0.49401(8) 0.0354(4) Uani 1 1 d . . . . .
H3 H 0.7262 0.0933 0.5107 0.042 Uiso 1 1 calc R U . . .
C4 C 0.85107(12) 0.10992(14) 0.52203(8) 0.0402(4) Uani 1 1 d . . . . .
H4 H 0.8629 0.0780 0.5568 0.048 Uiso 1 1 calc R U . . .
C5 C 0.91514(11) 0.14930(14) 0.49781(7) 0.0358(4) Uani 1 1 d . . . . .
H5 H 0.9702 0.1448 0.5170 0.043 Uiso 1 1 calc R U . . .
C6 C 0.89911(10) 0.19542(12) 0.44545(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.65792(10) 0.16934(13) 0.41279(8) 0.0328(4) Uani 1 1 d . . . . .
H7 H 0.6550 0.2099 0.3784 0.039 Uiso 1 1 calc R U . . .
C8 C 0.62186(12) 0.06046(15) 0.39684(10) 0.0504(5) Uani 1 1 d . . . . .
H8A H 0.6550 0.0265 0.3733 0.076 Uiso 1 1 calc R U . . .
H8B H 0.5650 0.0670 0.3773 0.076 Uiso 1 1 calc R U . . .
H8C H 0.6230 0.0196 0.4299 0.076 Uiso 1 1 calc R U . . .
C9 C 0.60383(12) 0.22483(16) 0.44900(9) 0.0440(5) Uani 1 1 d . . . . .
H9A H 0.6038 0.1850 0.4823 0.066 Uiso 1 1 calc R U . . .
H9B H 0.5474 0.2312 0.4287 0.066 Uiso 1 1 calc R U . . .
H9C H 0.6263 0.2932 0.4587 0.066 Uiso 1 1 calc R U . . .
C10 C 0.97211(10) 0.23697(15) 0.42093(7) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.9499 0.2575 0.3824 0.041 Uiso 1 1 calc R U . . .
C11 C 1.01086(13) 0.33395(16) 0.45143(9) 0.0460(5) Uani 1 1 d . . . . .
H11A H 1.0321 0.3169 0.4897 0.069 Uiso 1 1 calc R U . . .
H11B H 0.9690 0.3876 0.4495 0.069 Uiso 1 1 calc R U . . .
H11C H 1.0560 0.3586 0.4343 0.069 Uiso 1 1 calc R U . . .
C12 C 1.03950(13) 0.1543(2) 0.41924(12) 0.0632(7) Uani 1 1 d . . . . .
H12A H 1.0815 0.1819 0.4002 0.095 Uiso 1 1 calc R U . . .
H12B H 1.0144 0.0935 0.3999 0.095 Uiso 1 1 calc R U . . .
H12C H 1.0649 0.1354 0.4566 0.095 Uiso 1 1 calc R U . . .
C13 C 0.69149(11) 0.14070(15) 0.26210(8) 0.0378(4) Uani 1 1 d . . . . .
H13A H 0.6520 0.1123 0.2830 0.057 Uiso 1 1 calc R U . . .
H13B H 0.6941 0.0964 0.2307 0.057 Uiso 1 1 calc R U . . .
H13C H 0.6739 0.2095 0.2492 0.057 Uiso 1 1 calc R U . . .
C14 C 0.82674(13) 0.01585(13) 0.33801(10) 0.0454(5) Uani 1 1 d . . . . .
H14A H 0.8851 0.0152 0.3550 0.068 Uiso 1 1 calc R U . . .
H14B H 0.8167 -0.0358 0.3090 0.068 Uiso 1 1 calc R U . . .
H14C H 0.7933 0.0002 0.3656 0.068 Uiso 1 1 calc R U . . .
C15 C 0.87532(10) 0.17542(14) 0.26112(7) 0.0352(4) Uani 1 1 d . . . . .
H15A H 0.9294 0.1881 0.2847 0.042 Uiso 1 1 calc R U . . .
H15B H 0.8807 0.1124 0.2400 0.042 Uiso 1 1 calc R U . . .
C16 C 0.85739(10) 0.26673(15) 0.21969(7) 0.0346(4) Uani 1 1 d . . . . .
H16A H 0.7998 0.2600 0.2002 0.042 Uiso 1 1 calc R U . . .
H16B H 0.8931 0.2581 0.1922 0.042 Uiso 1 1 calc R U . . .
C17 C 0.86729(13) 0.48974(18) 0.18498(8) 0.0457(5) Uani 1 1 d . . . . .
H17A H 0.8191 0.4718 0.1575 0.069 Uiso 1 1 calc R U . . .
H17B H 0.9172 0.4803 0.1696 0.069 Uiso 1 1 calc R U . . .
H17C H 0.8632 0.5614 0.1959 0.069 Uiso 1 1 calc R U . . .
C18 C 0.98057(10) 0.41331(15) 0.28928(7) 0.0344(4) Uani 1 1 d . . . . .
H18A H 0.9957 0.4856 0.2948 0.052 Uiso 1 1 calc R U . . .
H18B H 1.0194 0.3792 0.2698 0.052 Uiso 1 1 calc R U . . .
H18C H 0.9823 0.3802 0.3248 0.052 Uiso 1 1 calc R U . . .
C19 C 0.74817(9) 0.53267(12) 0.26951(6) 0.0220(3) Uani 1 1 d . . . . .
C20 C 0.77642(10) 0.62869(12) 0.29489(7) 0.0277(3) Uani 1 1 d . . . . .
C21 C 0.72523(12) 0.71675(14) 0.28456(8) 0.0395(4) Uani 1 1 d . . . . .
H21 H 0.7432 0.7797 0.3018 0.047 Uiso 1 1 calc R U . . .
C22 C 0.64859(13) 0.71257(15) 0.24932(9) 0.0440(5) Uani 1 1 d . . . . .
H22 H 0.6142 0.7713 0.2440 0.053 Uiso 1 1 calc R U . . .
C23 C 0.62318(11) 0.62032(15) 0.22190(8) 0.0367(4) Uani 1 1 d . . . . .
H23 H 0.5724 0.6185 0.1969 0.044 Uiso 1 1 calc R U . . .
C24 C 0.67168(10) 0.53003(13) 0.23071(6) 0.0266(3) Uani 1 1 d . . . . .
C25 C 0.86289(10) 0.63978(14) 0.33119(7) 0.0315(4) Uani 1 1 d . . . . .
H25 H 0.8870 0.5697 0.3381 0.038 Uiso 1 1 calc R U . . .
C26 C 0.92053(13) 0.70356(18) 0.30084(9) 0.0514(5) Uani 1 1 d . . . . .
H26A H 0.8979 0.7726 0.2935 0.077 Uiso 1 1 calc R U . . .
H26B H 0.9245 0.6699 0.2663 0.077 Uiso 1 1 calc R U . . .
H26C H 0.9753 0.7082 0.3237 0.077 Uiso 1 1 calc R U . . .
C27 C 0.86151(13) 0.69114(15) 0.38717(8) 0.0436(5) Uani 1 1 d . . . . .
H27A H 0.9173 0.6921 0.4088 0.065 Uiso 1 1 calc R U . . .
H27B H 0.8253 0.6522 0.4067 0.065 Uiso 1 1 calc R U . . .
H27C H 0.8411 0.7615 0.3814 0.065 Uiso 1 1 calc R U . . .
C28 C 0.64064(10) 0.43139(14) 0.19845(7) 0.0308(4) Uani 1 1 d . . . . .
H28 H 0.6834 0.3772 0.2087 0.037 Uiso 1 1 calc R U . . .
C29 C 0.55878(11) 0.39068(15) 0.21323(7) 0.0374(4) Uani 1 1 d . . . . .
H29A H 0.5162 0.4434 0.2050 0.056 Uiso 1 1 calc R U . . .
H29B H 0.5675 0.3740 0.2522 0.056 Uiso 1 1 calc R U . . .
H29C H 0.5413 0.3290 0.1918 0.056 Uiso 1 1 calc R U . . .
C30 C 0.62925(13) 0.4478(2) 0.13530(8) 0.0490(5) Uani 1 1 d . . . . .
H30A H 0.6131 0.3829 0.1166 0.074 Uiso 1 1 calc R U . . .
H30B H 0.6811 0.4715 0.1260 0.074 Uiso 1 1 calc R U . . .
H30C H 0.5864 0.4992 0.1239 0.074 Uiso 1 1 calc R U . . .
C31 C 0.72681(9) 0.56062(11) 0.49816(6) 0.0215(3) Uani 1 1 d . . . . .
C32 C 0.67725(11) 0.73907(12) 0.46879(7) 0.0306(3) Uani 1 1 d . . . . .
H32 H 0.6716 0.7040 0.4326 0.037 Uiso 1 1 calc R U . . .
C33 C 0.59069(12) 0.78170(15) 0.47310(9) 0.0423(4) Uani 1 1 d . . . . .
H33A H 0.5954 0.8270 0.5049 0.063 Uiso 1 1 calc R U . . .
H33B H 0.5538 0.7246 0.4772 0.063 Uiso 1 1 calc R U . . .
H33C H 0.5684 0.8203 0.4400 0.063 Uiso 1 1 calc R U . . .
C34 C 0.74195(13) 0.82619(14) 0.46920(9) 0.0423(4) Uani 1 1 d . . . . .
H34A H 0.7289 0.8655 0.4352 0.063 Uiso 1 1 calc R U . . .
H34B H 0.7969 0.7961 0.4723 0.063 Uiso 1 1 calc R U . . .
H34C H 0.7408 0.8717 0.5003 0.063 Uiso 1 1 calc R U . . .
C35 C 0.72647(10) 0.67535(13) 0.56941(7) 0.0283(3) Uani 1 1 d . . . . .
C36 C 0.71250(13) 0.77468(15) 0.59884(8) 0.0436(5) Uani 1 1 d . . . . .
H36A H 0.7426 0.8306 0.5851 0.065 Uiso 1 1 calc R U . . .
H36B H 0.7324 0.7664 0.6381 0.065 Uiso 1 1 calc R U . . .
H36C H 0.6536 0.7908 0.5922 0.065 Uiso 1 1 calc R U . . .
C37 C 0.75794(9) 0.58450(13) 0.59197(6) 0.0265(3) Uani 1 1 d . . . . .
C38 C 0.78995(11) 0.56138(16) 0.65212(7) 0.0373(4) Uani 1 1 d . . . . .
H38A H 0.7646 0.4981 0.6623 0.056 Uiso 1 1 calc R U . . .
H38B H 0.7760 0.6182 0.6745 0.056 Uiso 1 1 calc R U . . .
H38C H 0.8498 0.5530 0.6582 0.056 Uiso 1 1 calc R U . . .
C39 C 0.78537(10) 0.40439(12) 0.55147(7) 0.0262(3) Uani 1 1 d . . . . .
H39 H 0.7780 0.3783 0.5132 0.031 Uiso 1 1 calc R U . . .
C40 C 0.72976(12) 0.33748(15) 0.58126(8) 0.0410(4) Uani 1 1 d . . . . .
H40A H 0.7454 0.2653 0.5795 0.062 Uiso 1 1 calc R U . . .
H40B H 0.6722 0.3461 0.5636 0.062 Uiso 1 1 calc R U . . .
H40C H 0.7366 0.3588 0.6195 0.062 Uiso 1 1 calc R U . . .
C41 C 0.87808(11) 0.39386(16) 0.57604(9) 0.0452(5) Uani 1 1 d . . . . .
H41A H 0.8876 0.4138 0.6146 0.068 Uiso 1 1 calc R U . . .
H41B H 0.9100 0.4386 0.5562 0.068 Uiso 1 1 calc R U . . .
H41C H 0.8953 0.3226 0.5729 0.068 Uiso 1 1 calc R U . . .
C42 C 0.65534(9) 0.41986(11) 0.35402(6) 0.0199(3) Uani 1 1 d . . . . .
C43 C 0.59717(9) 0.46345(12) 0.37122(6) 0.0208(3) Uani 1 1 d . . . . .
C44 C 0.51115(9) 0.50068(13) 0.37425(6) 0.0253(3) Uani 1 1 d . . . . .
C45 C 0.49707(11) 0.49734(15) 0.43422(7) 0.0341(4) Uani 1 1 d . . . . .
H45A H 0.5024 0.4266 0.4476 0.051 Uiso 1 1 calc R U . . .
H45B H 0.4418 0.5228 0.4358 0.051 Uiso 1 1 calc R U . . .
H45C H 0.5381 0.5405 0.4571 0.051 Uiso 1 1 calc R U . . .
C46 C 0.50003(11) 0.61217(14) 0.35104(7) 0.0335(4) Uani 1 1 d . . . . .
H46A H 0.5411 0.6572 0.3725 0.050 Uiso 1 1 calc R U . . .
H46B H 0.4448 0.6369 0.3532 0.050 Uiso 1 1 calc R U . . .
H46C H 0.5072 0.6123 0.3129 0.050 Uiso 1 1 calc R U . . .
C47 C 0.44822(10) 0.42772(15) 0.33841(8) 0.0368(4) Uani 1 1 d . . . . .
H47A H 0.4544 0.4333 0.3002 0.055 Uiso 1 1 calc R U . . .
H47B H 0.3922 0.4473 0.3418 0.055 Uiso 1 1 calc R U . . .
H47C H 0.4587 0.3569 0.3508 0.055 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
Cu1 H1 1.80(2) . ?
Cu1 Al1 2.6462(4) . ?
Cu1 C31 1.9494(15) . ?
Cu1 C42 2.0703(14) . ?
Cu1 C43 2.1740(14) . ?
Si1 N1 1.7354(12) . ?
Si1 C13 1.8747(17) . ?
Si1 C14 1.8728(19) . ?
Si1 C15 1.8737(18) . ?
Si2 N2 1.7273(12) . ?
Si2 C16 1.8713(18) . ?
Si2 C17 1.8700(19) . ?
Si2 C18 1.8746(17) . ?
Al1 H1 1.76(2) . ?
Al1 N1 1.8373(12) . ?
Al1 N2 1.8441(12) . ?
Al1 C42 1.9622(15) . ?
N1 C1 1.4410(19) . ?
N2 C19 1.4416(19) . ?
N3 C31 1.3622(18) . ?
N3 C32 1.474(2) . ?
N3 C35 1.402(2) . ?
N4 C31 1.3574(19) . ?
N4 C37 1.3965(19) . ?
N4 C39 1.4805(19) . ?
C1 C2 1.413(2) . ?
C1 C6 1.414(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.526(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(2) . ?
C6 C10 1.517(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.532(2) . ?
C7 C9 1.529(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.522(3) . ?
C10 C12 1.526(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.537(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.413(2) . ?
C19 C24 1.416(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.521(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C24 C28 1.523(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.530(2) . ?
C25 C27 1.521(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.529(2) . ?
C28 C30 1.534(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9800 . ?
C32 C33 1.527(2) . ?
C32 C34 1.529(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.497(2) . ?
C35 C37 1.345(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.495(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.521(2) . ?
C39 C41 1.518(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.234(2) . ?
C43 C44 1.488(2) . ?
C44 C45 1.524(2) . ?
C44 C46 1.532(2) . ?
C44 C47 1.533(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
Al1 Cu1 H1 41.2(7) . . ?
C31 Cu1 H1 114.4(7) . . ?
C31 Cu1 Al1 155.14(4) . . ?
C31 Cu1 C42 156.34(6) . . ?
C31 Cu1 C43 123.31(6) . . ?
C42 Cu1 H1 88.5(7) . . ?
C42 Cu1 Al1 47.24(4) . . ?
C42 Cu1 C43 33.68(5) . . ?
C43 Cu1 H1 122.1(7) . . ?
C43 Cu1 Al1 80.90(4) . . ?
N1 Si1 C13 110.57(7) . . ?
N1 Si1 C14 110.98(8) . . ?
N1 Si1 C15 113.77(7) . . ?
C14 Si1 C13 108.92(9) . . ?
C14 Si1 C15 105.15(9) . . ?
C15 Si1 C13 107.18(8) . . ?
N2 Si2 C16 112.08(7) . . ?
N2 Si2 C17 110.71(8) . . ?
N2 Si2 C18 112.77(7) . . ?
C16 Si2 C18 107.64(8) . . ?
C17 Si2 C16 105.96(9) . . ?
C17 Si2 C18 107.33(9) . . ?
Cu1 Al1 H1 42.4(7) . . ?
N1 Al1 Cu1 121.57(4) . . ?
N1 Al1 H1 105.9(7) . . ?
N1 Al1 N2 115.51(6) . . ?
N1 Al1 C42 117.29(6) . . ?
N2 Al1 Cu1 122.43(4) . . ?
N2 Al1 H1 115.1(7) . . ?
N2 Al1 C42 107.97(6) . . ?
C42 Al1 Cu1 50.78(4) . . ?
C42 Al1 H1 93.2(7) . . ?
Si1 N1 Al1 125.52(7) . . ?
C1 N1 Si1 115.76(9) . . ?
C1 N1 Al1 118.47(9) . . ?
Si2 N2 Al1 129.31(7) . . ?
C19 N2 Si2 118.56(9) . . ?
C19 N2 Al1 111.74(9) . . ?
C31 N3 C32 121.94(13) . . ?
C31 N3 C35 110.93(13) . . ?
C35 N3 C32 126.93(13) . . ?
C31 N4 C37 111.37(13) . . ?
C31 N4 C39 121.46(12) . . ?
C37 N4 C39 127.16(13) . . ?
C2 C1 N1 120.68(13) . . ?
C2 C1 C6 119.07(14) . . ?
C6 C1 N1 120.20(13) . . ?
C1 C2 C7 122.30(14) . . ?
C3 C2 C1 119.02(15) . . ?
C3 C2 C7 118.66(15) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.80(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.15(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.39(16) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 121.51(14) . . ?
C5 C6 C1 119.50(15) . . ?
C5 C6 C10 118.99(15) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 111.77(14) . . ?
C2 C7 C9 111.71(16) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 109.63(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.3 . . ?
C6 C10 C11 111.94(15) . . ?
C6 C10 C12 112.47(17) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.16(16) . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.8 . . ?
Si1 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 Si1 118.24(11) . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
Si2 C16 H16A 107.7 . . ?
Si2 C16 H16B 107.7 . . ?
C15 C16 Si2 118.43(11) . . ?
C15 C16 H16A 107.7 . . ?
C15 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.16(13) . . ?
C20 C19 C24 119.19(14) . . ?
C24 C19 N2 120.61(14) . . ?
C19 C20 C25 121.76(14) . . ?
C21 C20 C19 119.21(15) . . ?
C21 C20 C25 118.97(15) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.39(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.40(17) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.59(16) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C28 122.11(14) . . ?
C23 C24 C19 118.97(16) . . ?
C23 C24 C28 118.92(15) . . ?
C20 C25 H25 108.1 . . ?
C20 C25 C26 110.27(15) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 C20 113.60(15) . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 108.46(15) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C29 112.23(14) . . ?
C24 C28 C30 111.99(15) . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 109.54(14) . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Cu1 130.91(11) . . ?
N4 C31 Cu1 124.74(11) . . ?
N4 C31 N3 104.35(12) . . ?
N3 C32 H32 106.9 . . ?
N3 C32 C33 112.62(14) . . ?
N3 C32 C34 111.05(14) . . ?
C33 C32 H32 106.9 . . ?
C33 C32 C34 112.17(15) . . ?
C34 C32 H32 106.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 125.34(16) . . ?
C37 C35 N3 106.70(13) . . ?
C37 C35 C36 127.96(16) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 125.70(15) . . ?
C35 C37 N4 106.65(13) . . ?
C35 C37 C38 127.62(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 106.6 . . ?
N4 C39 C40 111.44(13) . . ?
N4 C39 C41 112.04(14) . . ?
C40 C39 H39 106.6 . . ?
C41 C39 H39 106.6 . . ?
C41 C39 C40 113.03(15) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 Cu1 81.98(5) . . ?
C43 C42 Cu1 77.77(10) . . ?
C43 C42 Al1 159.59(13) . . ?
C42 C43 Cu1 68.55(9) . . ?
C42 C43 C44 160.62(15) . . ?
C44 C43 Cu1 130.82(11) . . ?
C43 C44 C45 110.23(13) . . ?
C43 C44 C46 109.08(13) . . ?
C43 C44 C47 107.96(13) . . ?
C45 C44 C46 110.70(14) . . ?
C45 C44 C47 109.31(14) . . ?
C46 C44 C47 109.52(14) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
Cu1 Al1 N1 Si1 155.52(6) . . . . ?
Cu1 Al1 N1 C1 -18.45(12) . . . . ?
Cu1 Al1 N2 Si2 145.70(7) . . . . ?
Cu1 Al1 N2 C19 -26.93(11) . . . . ?
Cu1 C42 C43 C44 177.5(5) . . . . ?
Cu1 C43 C44 C45 -40.53(19) . . . . ?
Cu1 C43 C44 C46 81.21(16) . . . . ?
Cu1 C43 C44 C47 -159.86(12) . . . . ?
Si1 N1 C1 C2 -87.59(15) . . . . ?
Si1 N1 C1 C6 89.66(15) . . . . ?
Si1 C15 C16 Si2 73.73(15) . . . . ?
Si2 N2 C19 C20 -90.67(15) . . . . ?
Si2 N2 C19 C24 91.64(15) . . . . ?
Al1 N1 C1 C2 86.96(15) . . . . ?
Al1 N1 C1 C6 -95.78(14) . . . . ?
Al1 N2 C19 C20 82.85(14) . . . . ?
Al1 N2 C19 C24 -94.84(14) . . . . ?
Al1 C42 C43 Cu1 -7.3(3) . . . . ?
Al1 C42 C43 C44 170.2(3) . . . . ?
N1 Si1 C15 C16 -71.87(14) . . . . ?
N1 Al1 N2 Si2 -26.32(11) . . . . ?
N1 Al1 N2 C19 161.05(9) . . . . ?
N1 C1 C2 C3 174.68(14) . . . . ?
N1 C1 C2 C7 -3.8(2) . . . . ?
N1 C1 C6 C5 -174.68(14) . . . . ?
N1 C1 C6 C10 4.4(2) . . . . ?
N2 Si2 C16 C15 -71.06(14) . . . . ?
N2 Al1 N1 Si1 -32.38(10) . . . . ?
N2 Al1 N1 C1 153.65(10) . . . . ?
N2 C19 C20 C21 -172.65(14) . . . . ?
N2 C19 C20 C25 10.1(2) . . . . ?
N2 C19 C24 C23 172.73(14) . . . . ?
N2 C19 C24 C28 -7.1(2) . . . . ?
N3 C35 C37 N4 0.06(17) . . . . ?
N3 C35 C37 C38 178.25(15) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C7 C8 110.90(18) . . . . ?
C1 C2 C7 C9 -125.84(17) . . . . ?
C1 C6 C10 C11 110.81(18) . . . . ?
C1 C6 C10 C12 -124.53(18) . . . . ?
C2 C1 C6 C5 2.6(2) . . . . ?
C2 C1 C6 C10 -178.26(14) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C2 C7 C8 -67.6(2) . . . . ?
C3 C2 C7 C9 55.7(2) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C10 -179.81(17) . . . . ?
C5 C6 C10 C11 -70.1(2) . . . . ?
C5 C6 C10 C12 54.6(2) . . . . ?
C6 C1 C2 C3 -2.6(2) . . . . ?
C6 C1 C2 C7 178.94(14) . . . . ?
C7 C2 C3 C4 179.17(16) . . . . ?
C13 Si1 N1 Al1 -56.64(11) . . . . ?
C13 Si1 N1 C1 117.48(12) . . . . ?
C13 Si1 C15 C16 50.68(14) . . . . ?
C14 Si1 N1 Al1 -177.63(9) . . . . ?
C14 Si1 N1 C1 -3.51(13) . . . . ?
C14 Si1 C15 C16 166.48(13) . . . . ?
C15 Si1 N1 Al1 64.03(11) . . . . ?
C15 Si1 N1 C1 -121.85(11) . . . . ?
C16 Si2 N2 Al1 61.14(11) . . . . ?
C16 Si2 N2 C19 -126.65(12) . . . . ?
C17 Si2 N2 Al1 179.21(10) . . . . ?
C17 Si2 N2 C19 -8.58(14) . . . . ?
C17 Si2 C16 C15 168.08(13) . . . . ?
C18 Si2 N2 Al1 -60.53(12) . . . . ?
C18 Si2 N2 C19 111.69(12) . . . . ?
C18 Si2 C16 C15 53.50(14) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C19 C20 C25 C26 107.93(18) . . . . ?
C19 C20 C25 C27 -130.09(16) . . . . ?
C19 C24 C28 C29 115.71(16) . . . . ?
C19 C24 C28 C30 -120.61(17) . . . . ?
C20 C19 C24 C23 -5.0(2) . . . . ?
C20 C19 C24 C28 175.24(14) . . . . ?
C20 C21 C22 C23 -2.5(3) . . . . ?
C21 C20 C25 C26 -69.3(2) . . . . ?
C21 C20 C25 C27 52.7(2) . . . . ?
C21 C22 C23 C24 2.6(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C22 C23 C24 C28 -179.06(17) . . . . ?
C23 C24 C28 C29 -64.1(2) . . . . ?
C23 C24 C28 C30 59.6(2) . . . . ?
C24 C19 C20 C21 5.1(2) . . . . ?
C24 C19 C20 C25 -172.17(14) . . . . ?
C25 C20 C21 C22 176.00(17) . . . . ?
C31 N3 C32 C33 120.92(16) . . . . ?
C31 N3 C32 C34 -112.31(17) . . . . ?
C31 N3 C35 C36 -179.43(16) . . . . ?
C31 N3 C35 C37 -0.22(17) . . . . ?
C31 N4 C37 C35 0.12(17) . . . . ?
C31 N4 C37 C38 -178.12(15) . . . . ?
C31 N4 C39 C40 -114.21(16) . . . . ?
C31 N4 C39 C41 118.03(17) . . . . ?
C32 N3 C31 Cu1 -4.0(2) . . . . ?
C32 N3 C31 N4 175.40(13) . . . . ?
C32 N3 C35 C36 5.8(3) . . . . ?
C32 N3 C35 C37 -175.04(14) . . . . ?
C35 N3 C31 Cu1 -179.16(11) . . . . ?
C35 N3 C31 N4 0.28(16) . . . . ?
C35 N3 C32 C33 -64.8(2) . . . . ?
C35 N3 C32 C34 62.0(2) . . . . ?
C36 C35 C37 N4 179.24(16) . . . . ?
C36 C35 C37 C38 -2.6(3) . . . . ?
C37 N4 C31 Cu1 179.24(10) . . . . ?
C37 N4 C31 N3 -0.25(16) . . . . ?
C37 N4 C39 C40 65.0(2) . . . . ?
C37 N4 C39 C41 -62.8(2) . . . . ?
C39 N4 C31 Cu1 -1.5(2) . . . . ?
C39 N4 C31 N3 179.06(12) . . . . ?
C39 N4 C37 C35 -179.14(14) . . . . ?
C39 N4 C37 C38 2.6(2) . . . . ?
C42 Al1 N1 Si1 96.73(9) . . . . ?
C42 Al1 N1 C1 -77.24(12) . . . . ?
C42 Al1 N2 Si2 -159.85(9) . . . . ?
C42 Al1 N2 C19 27.51(11) . . . . ?
C42 C43 C44 C45 142.5(4) . . . . ?
C42 C43 C44 C46 -95.7(5) . . . . ?
C42 C43 C44 C47 23.2(5) . . . . ?

#===end

####################################################################### 
# 
# 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_s21msh80
_database_code_depnum_ccdc_archive 'CCDC 2234321'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C63 H92 Al Cu N4 Si2, 2(C6 H6)'
_chemical_formula_sum            'C75 H104 Al Cu N4 Si2'
_chemical_formula_weight         1208.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.02360(10)
_cell_length_b                   21.96180(10)
_cell_length_c                   21.1294(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6971.55(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24533
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7250
_cell_measurement_theta_min      4.5290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.066
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.963
_diffrn_reflns_theta_min         3.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6006
_reflns_number_total             6963
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+2.1973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
The asymmetric unit comprises one molecule of benzene and half of the metal 
complex. Cu1, Al1 and C1, in the latter, are all located on a crystallographic 
2-fold rotation axis, which serves to generate the remainder of the molecule. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C26(H26), C4(H4), C28(H28), C37(H37), C38(H38), C33(H33),
 C34(H34), C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C32(H32A,H32B,
 H32C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C21(H21A,
 H21B,H21C), C31(H31A,H31B,H31C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 1.0000 0.37081(2) 0.7500 0.02530(9) Uani 1 2 d S T P . .
Al1 Al 1.0000 0.23243(2) 0.7500 0.01776(12) Uani 1 2 d S T P . .
Si1 Si 0.90862(2) 0.11439(2) 0.81264(2) 0.02504(10) Uani 1 1 d . . . . .
N1 N 0.90493(7) 0.18602(5) 0.77808(6) 0.0210(2) Uani 1 1 d . . . . .
N2 N 0.98749(8) 0.49888(6) 0.80000(6) 0.0260(2) Uani 1 1 d . . . . .
C2 C 0.76095(9) 0.20244(6) 0.72302(7) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.81657(9) 0.21206(6) 0.77587(7) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.78332(9) 0.24536(6) 0.82805(7) 0.0242(3) Uani 1 1 d . . . . .
C16 C 1.0000 0.46097(9) 0.7500 0.0250(4) Uani 1 2 d S T P . .
C22 C 0.94632(9) 0.29539(6) 0.69443(7) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.67365(10) 0.22443(7) 0.72405(8) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.6372 0.2182 0.6890 0.035 Uiso 1 1 calc R U . . .
C5 C 0.69514(10) 0.26557(7) 0.82705(8) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.6729 0.2866 0.8618 0.034 Uiso 1 1 calc R U . . .
C24 C 0.84058(9) 0.37320(6) 0.63452(7) 0.0245(3) Uani 1 1 d . . . . .
C25 C 0.77439(10) 0.40738(7) 0.66566(7) 0.0262(3) Uani 1 1 d . . . . .
C23 C 0.90218(9) 0.33634(6) 0.67073(7) 0.0244(3) Uani 1 1 d . . . . .
C20 C 0.99151(10) 0.55979(7) 0.78133(8) 0.0305(3) Uani 1 1 d . . . . .
C17 C 0.97538(10) 0.47637(7) 0.86527(7) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.9849 0.4322 0.8640 0.034 Uiso 1 1 calc R U . . .
C27 C 0.71663(11) 0.44019(7) 0.56391(8) 0.0330(3) Uani 1 1 d . . . . .
C26 C 0.71443(10) 0.44056(7) 0.62967(8) 0.0307(3) Uani 1 1 d . . . . .
H26 H 0.6714 0.4638 0.6501 0.037 Uiso 1 1 calc R U . . .
C4 C 0.64027(10) 0.25517(7) 0.77587(8) 0.0313(3) Uani 1 1 d . . . . .
H4 H 0.5816 0.2687 0.7763 0.038 Uiso 1 1 calc R U . . .
C29 C 0.84423(10) 0.37251(6) 0.56797(7) 0.0279(3) Uani 1 1 d . . . . .
C28 C 0.78182(11) 0.40594(7) 0.53404(8) 0.0316(3) Uani 1 1 d . . . . .
H28 H 0.7838 0.4053 0.4901 0.038 Uiso 1 1 calc R U . . .
C7 C 0.79197(10) 0.16823(8) 0.66483(8) 0.0307(3) Uani 1 1 d . . . . .
H7 H 0.8559 0.1606 0.6697 0.037 Uiso 1 1 calc R U . . .
C10 C 0.83977(10) 0.26106(7) 0.88538(7) 0.0289(3) Uani 1 1 d . . . . .
H10 H 0.8998 0.2449 0.8784 0.035 Uiso 1 1 calc R U . . .
C30 C 0.76700(11) 0.40718(8) 0.73652(8) 0.0351(3) Uani 1 1 d . . . . .
H30A H 0.7587 0.3662 0.7511 0.053 Uiso 1 1 calc R U . . .
H30B H 0.7171 0.4316 0.7491 0.053 Uiso 1 1 calc R U . . .
H30C H 0.8205 0.4236 0.7546 0.053 Uiso 1 1 calc R U . . .
C15 C 0.94993(11) 0.05307(7) 0.75785(9) 0.0357(4) Uani 1 1 d . . . . .
H15A H 0.9352 0.0140 0.7764 0.043 Uiso 1 1 calc R U . . .
H15B H 0.9172 0.0563 0.7184 0.043 Uiso 1 1 calc R U . . .
C18 C 1.04484(12) 0.50229(8) 0.91049(8) 0.0355(3) Uani 1 1 d . . . . .
H18A H 1.0310 0.5441 0.9196 0.053 Uiso 1 1 calc R U . . .
H18B H 1.1026 0.4999 0.8913 0.053 Uiso 1 1 calc R U . . .
H18C H 1.0447 0.4792 0.9491 0.053 Uiso 1 1 calc R U . . .
C13 C 0.79449(11) 0.08880(7) 0.83735(9) 0.0345(3) Uani 1 1 d . . . . .
H13A H 0.7674 0.1197 0.8631 0.052 Uiso 1 1 calc R U . . .
H13B H 0.7991 0.0517 0.8612 0.052 Uiso 1 1 calc R U . . .
H13C H 0.7586 0.0819 0.8004 0.052 Uiso 1 1 calc R U . . .
C32 C 0.91494(12) 0.33727(8) 0.53297(8) 0.0367(4) Uani 1 1 d . . . . .
H32A H 0.8941 0.3277 0.4912 0.055 Uiso 1 1 calc R U . . .
H32B H 0.9277 0.3002 0.5554 0.055 Uiso 1 1 calc R U . . .
H32C H 0.9681 0.3614 0.5301 0.055 Uiso 1 1 calc R U . . .
C14 C 0.97933(12) 0.11237(9) 0.88557(9) 0.0428(4) Uani 1 1 d . . . . .
H14A H 1.0358 0.1310 0.8768 0.064 Uiso 1 1 calc R U . . .
H14B H 0.9884 0.0709 0.8983 0.064 Uiso 1 1 calc R U . . .
H14C H 0.9500 0.1342 0.9190 0.064 Uiso 1 1 calc R U . . .
C19 C 0.88083(11) 0.48633(8) 0.88937(9) 0.0374(4) Uani 1 1 d . . . . .
H19A H 0.8739 0.4668 0.9297 0.056 Uiso 1 1 calc R U . . .
H19B H 0.8392 0.4693 0.8598 0.056 Uiso 1 1 calc R U . . .
H19C H 0.8698 0.5292 0.8938 0.056 Uiso 1 1 calc R U . . .
C11 C 0.84695(11) 0.33006(8) 0.89310(9) 0.0378(4) Uani 1 1 d . . . . .
H11A H 0.8733 0.3473 0.8558 0.057 Uiso 1 1 calc R U . . .
H11B H 0.8834 0.3392 0.9292 0.057 Uiso 1 1 calc R U . . .
H11C H 0.7886 0.3470 0.8991 0.057 Uiso 1 1 calc R U . . .
C21 C 0.97512(13) 0.61367(7) 0.82314(9) 0.0391(4) Uani 1 1 d . . . . .
H21A H 1.0241 0.6185 0.8519 0.059 Uiso 1 1 calc R U . . .
H21B H 0.9213 0.6075 0.8468 0.059 Uiso 1 1 calc R U . . .
H21C H 0.9694 0.6496 0.7976 0.059 Uiso 1 1 calc R U . . .
C37 C 0.41186(16) 0.37578(9) 0.55240(10) 0.0512(5) Uani 1 1 d . . . . .
H37 H 0.3707 0.3853 0.5210 0.061 Uiso 1 1 calc R U . . .
C31 C 0.64789(14) 0.47494(9) 0.52641(10) 0.0498(5) Uani 1 1 d . . . . .
H31A H 0.5967 0.4496 0.5197 0.075 Uiso 1 1 calc R U . . .
H31B H 0.6726 0.4866 0.4863 0.075 Uiso 1 1 calc R U . . .
H31C H 0.6306 0.5107 0.5494 0.075 Uiso 1 1 calc R U . . .
C9 C 0.74618(15) 0.10666(8) 0.65796(10) 0.0470(4) Uani 1 1 d . . . . .
H9A H 0.7557 0.0830 0.6956 0.070 Uiso 1 1 calc R U . . .
H9B H 0.7705 0.0855 0.6222 0.070 Uiso 1 1 calc R U . . .
H9C H 0.6835 0.1127 0.6518 0.070 Uiso 1 1 calc R U . . .
C8 C 0.77917(16) 0.20469(9) 0.60424(8) 0.0468(5) Uani 1 1 d . . . . .
H8A H 0.7167 0.2101 0.5964 0.070 Uiso 1 1 calc R U . . .
H8B H 0.8056 0.1832 0.5694 0.070 Uiso 1 1 calc R U . . .
H8C H 0.8072 0.2438 0.6086 0.070 Uiso 1 1 calc R U . . .
C12 C 0.80317(14) 0.23289(10) 0.94626(8) 0.0459(4) Uani 1 1 d . . . . .
H12A H 0.7442 0.2480 0.9539 0.069 Uiso 1 1 calc R U . . .
H12B H 0.8410 0.2436 0.9811 0.069 Uiso 1 1 calc R U . . .
H12C H 0.8014 0.1894 0.9420 0.069 Uiso 1 1 calc R U . . .
C38 C 0.41555(16) 0.40973(9) 0.60664(11) 0.0537(5) Uani 1 1 d . . . . .
H38 H 0.3765 0.4422 0.6123 0.064 Uiso 1 1 calc R U . . .
C33 C 0.47725(18) 0.39582(10) 0.65295(11) 0.0567(5) Uani 1 1 d . . . . .
H33 H 0.4794 0.4186 0.6900 0.068 Uiso 1 1 calc R U . . .
C34 C 0.53512(14) 0.34847(10) 0.64426(12) 0.0552(5) Uani 1 1 d . . . . .
H34 H 0.5776 0.3396 0.6749 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4689(2) 0.32773(10) 0.54443(11) 0.0623(6) Uani 1 1 d . . . . .
H36 H 0.4659 0.3043 0.5078 0.075 Uiso 1 1 calc R U . . .
C35 C 0.53030(17) 0.31411(11) 0.59011(12) 0.0617(6) Uani 1 1 d . . . . .
H35 H 0.5689 0.2815 0.5845 0.074 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
Cu1 C16 1.980(2) . ?
Cu1 C22 2.1846(13) . ?
Cu1 C22 2.1846(13) 3_756 ?
Cu1 C23 2.3533(14) 3_756 ?
Cu1 C23 2.3534(14) . ?
Al1 N1 1.8523(11) . ?
Al1 N1 1.8523(11) 3_756 ?
Al1 C22 1.9853(15) 3_756 ?
Al1 C22 1.9852(15) . ?
Si1 N1 1.7353(12) . ?
Si1 C15 1.8813(17) . ?
Si1 C13 1.8784(16) . ?
Si1 C14 1.8723(18) . ?
N1 C1 1.4461(17) . ?
N2 C16 1.3581(18) . ?
N2 C20 1.3959(19) . ?
N2 C17 1.476(2) . ?
C2 C1 1.411(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.515(2) . ?
C1 C6 1.414(2) . ?
C6 C5 1.397(2) . ?
C6 C10 1.518(2) . ?
C16 N2 1.3581(18) 3_756 ?
C22 C23 1.224(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(2) . ?
C24 C25 1.409(2) . ?
C24 C23 1.448(2) . ?
C24 C29 1.407(2) . ?
C25 C26 1.386(2) . ?
C25 C30 1.501(2) . ?
C20 C20 1.348(4) 3_756 ?
C20 C21 1.497(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.525(2) . ?
C17 C19 1.525(2) . ?
C27 C26 1.390(2) . ?
C27 C28 1.387(2) . ?
C27 C31 1.509(2) . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C29 C28 1.390(2) . ?
C29 C32 1.508(2) . ?
C28 H28 0.9300 . ?
C7 H7 0.9800 . ?
C7 C9 1.524(2) . ?
C7 C8 1.522(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.528(2) . ?
C10 C12 1.530(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 C15 1.541(3) 3_756 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(3) . ?
C37 C36 1.370(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C33 1.382(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.368(4) . ?
C35 H35 0.9300 . ?

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
C16 Cu1 C22 139.30(4) . 3_756 ?
C16 Cu1 C22 139.30(4) . . ?
C16 Cu1 C23 108.77(4) . 3_756 ?
C16 Cu1 C23 108.77(4) . . ?
C22 Cu1 C22 81.39(7) 3_756 . ?
C22 Cu1 C23 111.66(5) 3_756 . ?
C22 Cu1 C23 31.02(5) . . ?
C22 Cu1 C23 31.02(5) 3_756 3_756 ?
C22 Cu1 C23 111.66(5) . 3_756 ?
C23 Cu1 C23 142.47(7) 3_756 . ?
N1 Al1 N1 113.23(7) 3_756 . ?
N1 Al1 C22 120.47(5) . 3_756 ?
N1 Al1 C22 120.47(5) 3_756 . ?
N1 Al1 C22 105.04(5) 3_756 3_756 ?
N1 Al1 C22 105.04(5) . . ?
C22 Al1 C22 91.70(8) . 3_756 ?
N1 Si1 C15 113.61(7) . . ?
N1 Si1 C13 111.04(6) . . ?
N1 Si1 C14 112.71(8) . . ?
C13 Si1 C15 104.95(7) . . ?
C14 Si1 C15 107.60(9) . . ?
C14 Si1 C13 106.38(8) . . ?
Si1 N1 Al1 127.52(7) . . ?
C1 N1 Al1 118.68(9) . . ?
C1 N1 Si1 113.67(8) . . ?
C16 N2 C20 111.20(14) . . ?
C16 N2 C17 122.58(13) . . ?
C20 N2 C17 126.17(13) . . ?
C1 C2 C7 122.32(13) . . ?
C3 C2 C1 119.46(14) . . ?
C3 C2 C7 118.22(13) . . ?
C2 C1 N1 120.67(12) . . ?
C2 C1 C6 119.04(13) . . ?
C6 C1 N1 120.23(12) . . ?
C1 C6 C10 122.82(13) . . ?
C5 C6 C1 119.16(14) . . ?
C5 C6 C10 118.01(13) . . ?
N2 C16 Cu1 127.81(9) . . ?
N2 C16 Cu1 127.80(9) 3_756 . ?
N2 C16 N2 104.39(17) . 3_756 ?
Al1 C22 Cu1 93.45(6) . . ?
C23 C22 Cu1 82.12(9) . . ?
C23 C22 Al1 166.78(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.47(15) . . ?
C4 C3 H3 119.3 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.74(14) . . ?
C4 C5 H5 119.1 . . ?
C25 C24 C23 120.14(14) . . ?
C29 C24 C25 119.99(13) . . ?
C29 C24 C23 119.80(14) . . ?
C24 C25 C30 121.09(13) . . ?
C26 C25 C24 118.86(14) . . ?
C26 C25 C30 120.04(14) . . ?
C22 C23 Cu1 66.86(9) . . ?
C22 C23 C24 166.59(15) . . ?
C24 C23 Cu1 126.53(10) . . ?
N2 C20 C21 125.70(16) . . ?
C20 C20 N2 106.60(9) 3_756 . ?
C20 C20 C21 127.63(10) 3_756 . ?
N2 C17 H17 106.7 . . ?
N2 C17 C18 112.09(13) . . ?
N2 C17 C19 112.26(13) . . ?
C18 C17 H17 106.7 . . ?
C19 C17 H17 106.7 . . ?
C19 C17 C18 112.00(14) . . ?
C26 C27 C31 120.38(16) . . ?
C28 C27 C26 118.35(14) . . ?
C28 C27 C31 121.25(16) . . ?
C25 C26 C27 122.00(15) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.07(14) . . ?
C5 C4 H4 120.5 . . ?
C24 C29 C32 121.53(14) . . ?
C28 C29 C24 118.91(15) . . ?
C28 C29 C32 119.55(15) . . ?
C27 C28 C29 121.88(15) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C2 C7 H7 107.5 . . ?
C2 C7 C9 112.24(14) . . ?
C2 C7 C8 112.51(14) . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C8 C7 C9 109.25(14) . . ?
C6 C10 H10 108.1 . . ?
C6 C10 C11 110.47(13) . . ?
C6 C10 C12 112.23(14) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 109.68(14) . . ?
C12 C10 H10 108.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C15 H15A 108.0 . . ?
Si1 C15 H15B 108.0 . . ?
C15 C15 Si1 117.04(12) 3_756 . ?
C15 C15 H15A 108.0 3_756 . ?
C15 C15 H15B 108.0 3_756 . ?
H15A C15 H15B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 C37 H37 120.1 . . ?
C38 C37 C36 119.8(2) . . ?
C36 C37 H37 120.1 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C33 120.0(2) . . ?
C33 C38 H38 120.0 . . ?
C38 C33 H33 120.0 . . ?
C34 C33 C38 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?

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
Cu1 C22 C23 C24 -177.0(6) . . . . ?
Al1 N1 C1 C2 93.10(13) . . . . ?
Al1 N1 C1 C6 -89.69(14) . . . . ?
Al1 C22 C23 Cu1 71.1(5) . . . . ?
Al1 C22 C23 C24 -105.9(8) . . . . ?
Si1 N1 C1 C2 -90.83(14) . . . . ?
Si1 N1 C1 C6 86.37(13) . . . . ?
N1 Al1 N1 Si1 30.36(6) 3_756 . . . ?
N1 Al1 N1 C1 -154.19(12) 3_756 . . . ?
N1 Si1 C15 C15 72.79(18) . . . 3_756 ?
N1 C1 C6 C5 -174.52(12) . . . . ?
N1 C1 C6 C10 6.3(2) . . . . ?
C2 C1 C6 C5 2.7(2) . . . . ?
C2 C1 C6 C10 -176.48(13) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C7 C9 110.45(16) . . . . ?
C1 C2 C7 C8 -125.84(16) . . . . ?
C1 C6 C5 C4 -1.6(2) . . . . ?
C1 C6 C10 C11 118.99(15) . . . . ?
C1 C6 C10 C12 -118.27(16) . . . . ?
C6 C5 C4 C3 -0.6(2) . . . . ?
C16 N2 C20 C20 -1.1(2) . . . 3_756 ?
C16 N2 C20 C21 175.99(13) . . . . ?
C16 N2 C17 C18 122.45(13) . . . . ?
C16 N2 C17 C19 -110.47(14) . . . . ?
C22 Al1 N1 Si1 -95.10(9) 3_756 . . . ?
C22 Al1 N1 Si1 163.73(8) . . . . ?
C22 Al1 N1 C1 80.35(11) 3_756 . . . ?
C22 Al1 N1 C1 -20.82(11) . . . . ?
C3 C2 C1 N1 175.43(13) . . . . ?
C3 C2 C1 C6 -1.8(2) . . . . ?
C3 C2 C7 C9 -68.83(19) . . . . ?
C3 C2 C7 C8 54.88(19) . . . . ?
C5 C6 C10 C11 -60.23(18) . . . . ?
C5 C6 C10 C12 62.51(19) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C24 C29 C28 C27 0.5(2) . . . . ?
C25 C24 C23 Cu1 -58.62(17) . . . . ?
C25 C24 C23 C22 118.0(6) . . . . ?
C25 C24 C29 C28 0.0(2) . . . . ?
C25 C24 C29 C32 179.03(14) . . . . ?
C23 C24 C25 C26 -177.78(13) . . . . ?
C23 C24 C25 C30 0.9(2) . . . . ?
C23 C24 C29 C28 176.97(13) . . . . ?
C23 C24 C29 C32 -4.0(2) . . . . ?
C20 N2 C16 Cu1 -179.58(8) . . . . ?
C20 N2 C16 N2 0.42(8) . . . 3_756 ?
C20 N2 C17 C18 -54.71(19) . . . . ?
C20 N2 C17 C19 72.37(19) . . . . ?
C17 N2 C16 Cu1 2.88(15) . . . . ?
C17 N2 C16 N2 -177.12(15) . . . 3_756 ?
C17 N2 C20 C20 176.31(15) . . . 3_756 ?
C17 N2 C20 C21 -6.6(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C29 C24 C25 C26 -0.9(2) . . . . ?
C29 C24 C25 C30 177.84(14) . . . . ?
C29 C24 C23 Cu1 124.46(13) . . . . ?
C29 C24 C23 C22 -58.9(7) . . . . ?
C28 C27 C26 C25 -0.8(2) . . . . ?
C7 C2 C1 N1 -3.8(2) . . . . ?
C7 C2 C1 C6 178.92(13) . . . . ?
C7 C2 C3 C4 178.95(14) . . . . ?
C10 C6 C5 C4 177.68(14) . . . . ?
C30 C25 C26 C27 -177.47(15) . . . . ?
C15 Si1 N1 Al1 -65.48(10) . . . . ?
C15 Si1 N1 C1 118.87(11) . . . . ?
C13 Si1 N1 Al1 176.49(9) . . . . ?
C13 Si1 N1 C1 0.84(12) . . . . ?
C13 Si1 C15 C15 -165.72(15) . . . 3_756 ?
C32 C29 C28 C27 -178.57(15) . . . . ?
C14 Si1 N1 Al1 57.24(11) . . . . ?
C14 Si1 N1 C1 -118.40(11) . . . . ?
C14 Si1 C15 C15 -52.71(18) . . . 3_756 ?
C37 C38 C33 C34 0.6(4) . . . . ?
C37 C36 C35 C34 0.0(4) . . . . ?
C31 C27 C26 C25 177.55(16) . . . . ?
C31 C27 C28 C29 -178.40(16) . . . . ?
C38 C37 C36 C35 -0.9(4) . . . . ?
C38 C33 C34 C35 -1.4(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C36 C37 C38 C33 0.6(4) . . . . ?

####################################################################### 
# 
# 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_e21msh09
_database_code_depnum_ccdc_archive 'CCDC 2234318'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C74 H96 Al Cu2 N3 Si2), 2(C6 H14)'
_chemical_formula_sum            'C160 H220 Al2 Cu4 N6 Si4'
_chemical_formula_weight         2647.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2732(2)
_cell_length_b                   17.1411(3)
_cell_length_c                   34.2337(6)
_cell_angle_alpha                97.9780(10)
_cell_angle_beta                 98.3410(10)
_cell_angle_gamma                96.908(2)
_cell_volume                     7553.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35472
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2900
_cell_measurement_theta_min      3.0130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.472
_exptl_crystal_size_min          0.279
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            128297
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30685
_reflns_number_total             38945
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         38945
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+3.7224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          
;
The asymmetric unit contains 2 crystallographically (and chemically) 
distinct molecules, plus 2 regions of solvent. The mixed-metal complexes 
differ, most prominently, in the comparative Cu2 and Cu4 environments. 
Both solvent moieties were disordered in a manner that was accessible 
to modelling (disorder ration of 55:45 and 75:25, for the moieties 
based on C1S and C1TS, respectively). Distance and ADP restraints 
were employed, on merit, in disordered regions to assist 
convergence. There was evidence for some smearing of the 
electron density in the phenyl group based on C53 which was 
not modelled. This ring was treated as a rigid hexagon in 
the final least-squares.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4SA-C3SA = C4SA-C5SA = C6SA-C5SA = C2SA-C3SA
 1.54 with sigma of 0.005
 C6S-C5S = C5S-C4S = C4S-C3S = C3S-C2S = C2S-C1S
 1.54 with sigma of 0.005
 C2TA-C1TA = C3TA-C2TA = C5TA-C6TA = C5TA-C4TA = C3TA-C4TA
 1.54 with sigma of 0.005
 C2TA-C1TA = C3TA-C2TA = C3TA-C4TA = C5TA-C4TA = C5TA-C6TA
 1.54 with sigma of 0.005
 C1TA-C3TA = C2TA-C4TA
 2.555 with sigma of 0.01
 C3TA-C5TA = C6TA-C4TA
 2.555 with sigma of 0.01
 C6SA-C4SA \\sim C5SA-C3SA
 with sigma of 0.005
 C3S-C1S \\sim C1SA-C3SA \\sim C2SA-C4SA
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C1SA \\sim C2SA \\sim C3SA \\sim C4SA \\sim C5SA \\sim C6SA \\sim C1S \\sim C2S
\\sim C3S \\sim C4S \\sim C5S \\sim C6S: within 2A with sigma of 0.015 and
sigma for terminal atoms of 0.01 within 2A
C1T \\sim C2T \\sim C3T \\sim C4T \\sim C5T \\sim C6T \\sim C1TA \\sim C2TA
\\sim C3TA \\sim C4TA \\sim C5TA \\sim C6TA: within 2A with sigma of 0.015 and
sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C1T(0.75) H1TA(0.75) H1TB(0.75) H1TC(0.75) C2T(0.75) H2TA(0.75)
 H2TB(0.75) C3T(0.75) H3TA(0.75) H3TB(0.75) C4T(0.75) H4TA(0.75) H4TB(0.75)
 C5T(0.75) H5TA(0.75) H5TB(0.75) C6T(0.75) H6TA(0.75) H6TB(0.75) H6TC(0.75)
 C1TA(0.25) H1TD(0.25) H1TE(0.25) H1TF(0.25) C2TA(0.25) H2TC(0.25) H2TD(0.25)
 C3TA(0.25) H3TC(0.25) H3TD(0.25) C4TA(0.25) H4TC(0.25) H4TD(0.25) C5TA(0.25)
 H5TC(0.25) H5TD(0.25) C6TA(0.25) H6TD(0.25) H6TE(0.25) H6TF(0.25) C1SA(0.45)
 H1SA(0.45) H1SB(0.45) H1SC(0.45) C2SA(0.45) H2SA(0.45) H2SB(0.45) C3SA(0.45)
 H3SA(0.45) H3SB(0.45) C4SA(0.45) H4SA(0.45) H4SB(0.45) C5SA(0.45) H5SA(0.45)
 H5SB(0.45) C6SA(0.45) H6SA(0.45) H6SC(0.45) H6SB(0.45) C1S(0.55) H1SD(0.55)
 H1SE(0.55) H1SF(0.55) C2S(0.55) H2SD(0.55) H2SC(0.55) C3S(0.55) H3SC(0.55)
 H3SD(0.55) C4S(0.55) H4SC(0.55) H4SD(0.55) C5S(0.55) H5SC(0.55) H5SD(0.55)
 C6S(0.55) H6SD(0.55) H6SE(0.55) H6SF(0.55)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C45(H45), C48(H48), C81(H81), C84(H84),
 C99(H99), C102(H102), C119(H119), C122(H122)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C35(H35A,H35B), C89(H89A,H89B), C90(H90A,
 H90B), C109(H10S,H10T), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB),
 C5T(H5TA,H5TB), C2TA(H2TC,H2TD), C3TA(H3TC,H3TD), C4TA(H4TC,H4TD), C5TA(H5TC,
 H5TD), C2SA(H2SA,H2SB), C3SA(H3SA,H3SB), C4SA(H4SA,H4SB), C5SA(H5SA,H5SB),
 C2S(H2SD,H2SC), C3S(H3SC,H3SD), C4S(H4SC,H4SD), C5S(H5SC,H5SD)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C41(H41), C42(H42),
 C43(H43), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73),
 C74(H74), C77(H77), C78(H78), C79(H79), C95(H95), C96(H96), C97(H97),
 C115(H115), C116(H116), C117(H117), C128(H128), C129(H129), C130(H130),
 C131(H131), C132(H132), C138(H138), C139(H139), C140(H140), C141(H141),
 C142(H142), C144(H144), C145(H145), C146(H146), C147(H147), C148(H148)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,
 H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C100(H10A,H10B,H10C), C101(H10D,H10E,
 H10F), C103(H10G,H10H,H10I), C104(H10J,H10K,H10L), C107(H10M,H10N,H10O),
 C108(H10P,H10Q,H10R), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C120(H12D,
 H12E,H12F), C121(H12G,H12H,H12I), C123(H12J,H12K,H12L), C124(H12M,H12N,H12O),
 C1T(H1TA,H1TB,H1TC), C6T(H6TA,H6TB,H6TC), C1TA(H1TD,H1TE,H1TF), C6TA(H6TD,H6TE,
 H6TF), C1SA(H1SA,H1SB,H1SC), C6SA(H6SA,H6SC,H6SB), C1S(H1SD,H1SE,H1SF),
 C6S(H6SD,H6SE,H6SF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.22448(2) 0.39329(2) 0.62461(2) 0.02111(5) Uani 1 1 d . . . . .
Cu2 Cu 0.32620(2) 0.28070(2) 0.59236(2) 0.02455(5) Uani 1 1 d . . . . .
Si1 Si 0.19545(4) 0.72695(3) 0.60671(2) 0.02271(10) Uani 1 1 d . . . . .
Si2 Si 0.14281(4) 0.68616(3) 0.70980(2) 0.02202(10) Uani 1 1 d . . . . .
Al1 Al 0.19728(4) 0.56290(3) 0.64001(2) 0.01754(10) Uani 1 1 d . . . . .
N1 N 0.25178(11) 0.64318(9) 0.61488(4) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.12142(11) 0.59400(9) 0.67930(4) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.43039(12) 0.19835(9) 0.53691(5) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.33958(14) 0.62918(10) 0.59565(5) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.32592(15) 0.57992(11) 0.55781(5) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.41203(17) 0.56621(12) 0.54021(6) 0.0304(4) Uani 1 1 d . . . . .
H3 H 0.4025 0.5335 0.5148 0.037 Uiso 1 1 calc R U . . .
C4 C 0.51045(17) 0.59869(13) 0.55855(6) 0.0342(5) Uani 1 1 d . . . . .
H4 H 0.5680 0.5878 0.5463 0.041 Uiso 1 1 calc R U . . .
C5 C 0.52379(15) 0.64762(12) 0.59528(6) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.5914 0.6702 0.6081 0.036 Uiso 1 1 calc R U . . .
C6 C 0.44047(14) 0.66452(11) 0.61389(5) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.22040(16) 0.54320(11) 0.53479(5) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.1690 0.5510 0.5531 0.034 Uiso 1 1 calc R U . . .
C8 C 0.21355(19) 0.45388(13) 0.52058(6) 0.0390(5) Uani 1 1 d . . . . .
H8A H 0.1418 0.4314 0.5099 0.059 Uiso 1 1 calc R U . . .
H8B H 0.2387 0.4279 0.5431 0.059 Uiso 1 1 calc R U . . .
H8C H 0.2557 0.4451 0.4996 0.059 Uiso 1 1 calc R U . . .
C9 C 0.19102(19) 0.58530(14) 0.49888(6) 0.0394(5) Uani 1 1 d . . . . .
H9A H 0.2402 0.5784 0.4803 0.059 Uiso 1 1 calc R U . . .
H9B H 0.1924 0.6422 0.5082 0.059 Uiso 1 1 calc R U . . .
H9C H 0.1217 0.5622 0.4851 0.059 Uiso 1 1 calc R U . . .
C10 C 0.46303(15) 0.72156(11) 0.65336(5) 0.0260(4) Uani 1 1 d . . . . .
H10 H 0.3960 0.7352 0.6603 0.031 Uiso 1 1 calc R U . . .
C11 C 0.51469(16) 0.68277(14) 0.68715(6) 0.0353(5) Uani 1 1 d . . . . .
H11A H 0.4694 0.6353 0.6902 0.053 Uiso 1 1 calc R U . . .
H11B H 0.5278 0.7206 0.7122 0.053 Uiso 1 1 calc R U . . .
H11C H 0.5799 0.6676 0.6807 0.053 Uiso 1 1 calc R U . . .
C12 C 0.53043(18) 0.79939(13) 0.65060(7) 0.0377(5) Uani 1 1 d . . . . .
H12A H 0.5991 0.7882 0.6465 0.057 Uiso 1 1 calc R U . . .
H12B H 0.5360 0.8368 0.6755 0.057 Uiso 1 1 calc R U . . .
H12C H 0.4991 0.8228 0.6281 0.057 Uiso 1 1 calc R U . . .
C13 C 0.06130(16) 0.70044(14) 0.57789(6) 0.0354(5) Uani 1 1 d . . . . .
H13A H 0.0642 0.6826 0.5497 0.053 Uiso 1 1 calc R U . . .
H13B H 0.0256 0.7473 0.5803 0.053 Uiso 1 1 calc R U . . .
H13C H 0.0241 0.6576 0.5887 0.053 Uiso 1 1 calc R U . . .
C14 C 0.27140(17) 0.78849(12) 0.57683(6) 0.0324(4) Uani 1 1 d . . . . .
H14A H 0.3376 0.8125 0.5932 0.049 Uiso 1 1 calc R U . . .
H14B H 0.2329 0.8306 0.5688 0.049 Uiso 1 1 calc R U . . .
H14C H 0.2834 0.7545 0.5530 0.049 Uiso 1 1 calc R U . . .
C15 C 0.19068(16) 0.79613(11) 0.65376(6) 0.0281(4) Uani 1 1 d . . . . .
H15A H 0.2609 0.8071 0.6695 0.034 Uiso 1 1 calc R U . . .
H15B H 0.1738 0.8471 0.6460 0.034 Uiso 1 1 calc R U . . .
C16 C 0.11594(15) 0.77083(11) 0.68190(6) 0.0267(4) Uani 1 1 d . . . . .
H16A H 0.0462 0.7564 0.6658 0.032 Uiso 1 1 calc R U . . .
H16B H 0.1139 0.8180 0.7019 0.032 Uiso 1 1 calc R U . . .
C17 C 0.05574(16) 0.68960(13) 0.74837(6) 0.0320(4) Uani 1 1 d . . . . .
H17A H -0.0149 0.6906 0.7354 0.048 Uiso 1 1 calc R U . . .
H17B H 0.0786 0.7376 0.7683 0.048 Uiso 1 1 calc R U . . .
H17C H 0.0580 0.6424 0.7615 0.048 Uiso 1 1 calc R U . . .
C18 C 0.27983(15) 0.70778(12) 0.73529(6) 0.0295(4) Uani 1 1 d . . . . .
H18A H 0.2928 0.6695 0.7535 0.044 Uiso 1 1 calc R U . . .
H18B H 0.2932 0.7618 0.7505 0.044 Uiso 1 1 calc R U . . .
H18C H 0.3254 0.7034 0.7152 0.044 Uiso 1 1 calc R U . . .
C19 C 0.04213(13) 0.53525(11) 0.68698(5) 0.0218(4) Uani 1 1 d . . . . .
C20 C 0.06599(14) 0.48006(11) 0.71301(5) 0.0246(4) Uani 1 1 d . . . . .
C21 C -0.01204(15) 0.42409(13) 0.71973(6) 0.0326(4) Uani 1 1 d . . . . .
H21 H 0.0044 0.3878 0.7375 0.039 Uiso 1 1 calc R U . . .
C22 C -0.11291(16) 0.41993(14) 0.70129(7) 0.0369(5) Uani 1 1 d . . . . .
H22 H -0.1649 0.3807 0.7059 0.044 Uiso 1 1 calc R U . . .
C23 C -0.13669(15) 0.47365(13) 0.67621(6) 0.0327(5) Uani 1 1 d . . . . .
H23 H -0.2059 0.4711 0.6636 0.039 Uiso 1 1 calc R U . . .
C24 C -0.06187(14) 0.53181(12) 0.66883(6) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.17430(14) 0.47960(12) 0.73495(6) 0.0255(4) Uani 1 1 d . . . . .
H25 H 0.2234 0.5154 0.7235 0.031 Uiso 1 1 calc R U . . .
C26 C 0.18319(17) 0.51103(14) 0.77963(6) 0.0367(5) Uani 1 1 d . . . . .
H26A H 0.1657 0.5652 0.7831 0.055 Uiso 1 1 calc R U . . .
H26B H 0.2538 0.5115 0.7930 0.055 Uiso 1 1 calc R U . . .
H26C H 0.1358 0.4764 0.7914 0.055 Uiso 1 1 calc R U . . .
C27 C 0.20574(16) 0.39561(12) 0.72975(6) 0.0312(4) Uani 1 1 d . . . . .
H27A H 0.1656 0.3617 0.7445 0.047 Uiso 1 1 calc R U . . .
H27B H 0.2792 0.3989 0.7402 0.047 Uiso 1 1 calc R U . . .
H27C H 0.1924 0.3727 0.7013 0.047 Uiso 1 1 calc R U . . .
C28 C -0.09600(15) 0.58893(13) 0.64107(6) 0.0294(4) Uani 1 1 d . . . . .
H28 H -0.0336 0.6259 0.6389 0.035 Uiso 1 1 calc R U . . .
C29 C -0.1725(2) 0.63968(16) 0.65762(8) 0.0500(6) Uani 1 1 d . . . . .
H29A H -0.2358 0.6052 0.6592 0.075 Uiso 1 1 calc R U . . .
H29B H -0.1885 0.6783 0.6399 0.075 Uiso 1 1 calc R U . . .
H29C H -0.1420 0.6680 0.6844 0.075 Uiso 1 1 calc R U . . .
C30 C -0.14166(18) 0.54559(15) 0.59912(6) 0.0417(5) Uani 1 1 d . . . . .
H30A H -0.0916 0.5143 0.5885 0.063 Uiso 1 1 calc R U . . .
H30B H -0.1582 0.5846 0.5816 0.063 Uiso 1 1 calc R U . . .
H30C H -0.2045 0.5100 0.6002 0.063 Uiso 1 1 calc R U . . .
C31 C 0.43537(15) 0.26149(11) 0.56348(5) 0.0246(4) Uani 1 1 d . . . . .
C32 C 0.53939(15) 0.31198(12) 0.56679(6) 0.0286(4) Uani 1 1 d . . . . .
C33 C 0.60413(17) 0.30375(14) 0.60682(6) 0.0382(5) Uani 1 1 d . . . . .
H33A H 0.5696 0.3230 0.6289 0.057 Uiso 1 1 calc R U . . .
H33B H 0.6722 0.3353 0.6098 0.057 Uiso 1 1 calc R U . . .
H33C H 0.6118 0.2477 0.6072 0.057 Uiso 1 1 calc R U . . .
C34 C 0.52661(19) 0.39927(12) 0.56619(7) 0.0403(5) Uani 1 1 d . . . . .
H34A H 0.4805 0.4038 0.5418 0.060 Uiso 1 1 calc R U . . .
H34B H 0.5939 0.4305 0.5668 0.060 Uiso 1 1 calc R U . . .
H34C H 0.4973 0.4195 0.5896 0.060 Uiso 1 1 calc R U . . .
C35 C 0.58477(17) 0.27565(13) 0.53056(7) 0.0362(5) Uani 1 1 d . . . . .
H35A H 0.5795 0.3098 0.5095 0.043 Uiso 1 1 calc R U . . .
H35B H 0.6582 0.2710 0.5387 0.043 Uiso 1 1 calc R U . . .
C36 C 0.52222(16) 0.19294(13) 0.51491(6) 0.0342(5) Uani 1 1 d . . . . .
C37 C 0.57790(18) 0.12478(14) 0.52573(8) 0.0452(6) Uani 1 1 d . . . . .
H37A H 0.6055 0.1348 0.5544 0.068 Uiso 1 1 calc R U . . .
H37B H 0.6345 0.1204 0.5104 0.068 Uiso 1 1 calc R U . . .
H37C H 0.5297 0.0750 0.5194 0.068 Uiso 1 1 calc R U . . .
C38 C 0.4864(2) 0.18036(16) 0.46971(7) 0.0502(7) Uani 1 1 d . . . . .
H38A H 0.4366 0.1316 0.4617 0.075 Uiso 1 1 calc R U . . .
H38B H 0.5457 0.1755 0.4560 0.075 Uiso 1 1 calc R U . . .
H38C H 0.4539 0.2259 0.4625 0.075 Uiso 1 1 calc R U . . .
C39 C 0.34467(16) 0.13359(11) 0.53003(6) 0.0289(4) Uani 1 1 d . . . . .
C40 C 0.26223(17) 0.13217(13) 0.49921(7) 0.0366(5) Uani 1 1 d . . . . .
C41 C 0.18314(19) 0.06781(14) 0.49273(8) 0.0474(6) Uani 1 1 d . . . . .
H41 H 0.1274 0.0642 0.4714 0.057 Uiso 1 1 calc R U . . .
C42 C 0.1845(2) 0.00971(15) 0.51652(9) 0.0562(7) Uani 1 1 d . . . . .
H42 H 0.1303 -0.0338 0.5114 0.067 Uiso 1 1 calc R U . . .
C43 C 0.2640(2) 0.01425(14) 0.54777(9) 0.0494(6) Uani 1 1 d . . . . .
H43 H 0.2628 -0.0255 0.5645 0.059 Uiso 1 1 calc R U . . .
C44 C 0.34658(17) 0.07616(12) 0.55540(7) 0.0349(5) Uani 1 1 d . . . . .
C45 C 0.2487(2) 0.20046(15) 0.47597(7) 0.0463(6) Uani 1 1 d . . . . .
H45 H 0.3142 0.2386 0.4825 0.056 Uiso 1 1 calc R U . . .
C46 C 0.1639(2) 0.24379(16) 0.49012(9) 0.0600(8) Uani 1 1 d . . . . .
H46A H 0.1573 0.2899 0.4764 0.090 Uiso 1 1 calc R U . . .
H46B H 0.1810 0.2618 0.5190 0.090 Uiso 1 1 calc R U . . .
H46C H 0.0986 0.2076 0.4841 0.090 Uiso 1 1 calc R U . . .
C47 C 0.2260(3) 0.1744(2) 0.43029(8) 0.0735(10) Uani 1 1 d . . . . .
H47A H 0.1579 0.1421 0.4227 0.110 Uiso 1 1 calc R U . . .
H47B H 0.2783 0.1429 0.4220 0.110 Uiso 1 1 calc R U . . .
H47C H 0.2271 0.2216 0.4171 0.110 Uiso 1 1 calc R U . . .
C48 C 0.42854(18) 0.08083(13) 0.59190(7) 0.0385(5) Uani 1 1 d . . . . .
H48 H 0.4853 0.1239 0.5906 0.046 Uiso 1 1 calc R U . . .
C49 C 0.4749(2) 0.00303(15) 0.59293(10) 0.0620(8) Uani 1 1 d . . . . .
H49A H 0.4216 -0.0397 0.5958 0.093 Uiso 1 1 calc R U . . .
H49B H 0.5312 0.0103 0.6156 0.093 Uiso 1 1 calc R U . . .
H49C H 0.5014 -0.0111 0.5680 0.093 Uiso 1 1 calc R U . . .
C50 C 0.3859(2) 0.10312(16) 0.63038(8) 0.0505(6) Uani 1 1 d . . . . .
H50A H 0.3586 0.1537 0.6299 0.076 Uiso 1 1 calc R U . . .
H50B H 0.4409 0.1086 0.6534 0.076 Uiso 1 1 calc R U . . .
H50C H 0.3306 0.0614 0.6326 0.076 Uiso 1 1 calc R U . . .
C51 C 0.20843(14) 0.27778(11) 0.61941(6) 0.0244(4) Uani 1 1 d . . . . .
C52 C 0.17132(14) 0.21603(11) 0.62863(6) 0.0252(4) Uani 1 1 d . . . . .
C53 C 0.13317(15) 0.14302(12) 0.64130(7) 0.0318(4) Uani 1 1 d . . . . .
C54 C 0.16624(18) 0.12999(16) 0.67999(8) 0.0452(6) Uani 1 1 d . . . . .
H54 H 0.2108 0.1707 0.6983 0.054 Uiso 1 1 calc R U . . .
C55 C 0.1352(2) 0.05857(19) 0.69221(10) 0.0625(8) Uani 1 1 d . . . . .
H55 H 0.1587 0.0503 0.7187 0.075 Uiso 1 1 calc R U . . .
C56 C 0.0704(3) -0.00023(18) 0.66601(12) 0.0741(10) Uani 1 1 d . . . . .
H56 H 0.0490 -0.0494 0.6743 0.089 Uiso 1 1 calc R U . . .
C57 C 0.0367(3) 0.01193(18) 0.62808(13) 0.0836(11) Uani 1 1 d . . . . .
H57 H -0.0081 -0.0292 0.6101 0.100 Uiso 1 1 calc R U . . .
C58 C 0.0667(2) 0.08350(15) 0.61507(9) 0.0557(7) Uani 1 1 d . . . . .
H58 H 0.0420 0.0914 0.5886 0.067 Uiso 1 1 calc R U . . .
C59 C 0.10819(14) 0.46715(11) 0.60781(5) 0.0218(4) Uani 1 1 d . . . . .
C60 C 0.05934(14) 0.40095(11) 0.59600(5) 0.0232(4) Uani 1 1 d . . . . .
C61 C 0.31097(13) 0.50138(11) 0.65503(5) 0.0212(4) Uani 1 1 d . . . . .
C62 C 0.36634(14) 0.45066(11) 0.66244(5) 0.0219(4) Uani 1 1 d . . . . .
C63 C -0.01173(14) 0.32783(11) 0.58287(6) 0.0259(4) Uani 1 1 d . . . . .
C64 C -0.06253(18) 0.29351(14) 0.61017(8) 0.0439(6) Uani 1 1 d . . . . .
H64 H -0.0530 0.3188 0.6372 0.053 Uiso 1 1 calc R U . . .
C65 C -0.1280(2) 0.22144(16) 0.59767(10) 0.0571(7) Uani 1 1 d . . . . .
H65 H -0.1630 0.1977 0.6163 0.068 Uiso 1 1 calc R U . . .
C66 C -0.14191(19) 0.18480(15) 0.55888(9) 0.0538(7) Uani 1 1 d . . . . .
H66 H -0.1857 0.1354 0.5508 0.065 Uiso 1 1 calc R U . . .
C67 C -0.0932(2) 0.21880(15) 0.53155(8) 0.0522(7) Uani 1 1 d . . . . .
H67 H -0.1037 0.1934 0.5045 0.063 Uiso 1 1 calc R U . . .
C68 C -0.02813(18) 0.29078(13) 0.54347(7) 0.0388(5) Uani 1 1 d . . . . .
H68 H 0.0052 0.3146 0.5244 0.047 Uiso 1 1 calc R U . . .
C69 C 0.44968(14) 0.41272(11) 0.68029(5) 0.0230(4) Uani 1 1 d . . . . .
C70 C 0.54802(15) 0.45730(12) 0.69139(6) 0.0283(4) Uani 1 1 d . . . . .
H70 H 0.5604 0.5093 0.6848 0.034 Uiso 1 1 calc R U . . .
C71 C 0.62708(15) 0.42566(14) 0.71190(6) 0.0330(5) Uani 1 1 d . . . . .
H71 H 0.6931 0.4566 0.7200 0.040 Uiso 1 1 calc R U . . .
C72 C 0.61060(16) 0.34923(14) 0.72073(6) 0.0356(5) Uani 1 1 d . . . . .
H72 H 0.6652 0.3278 0.7347 0.043 Uiso 1 1 calc R U . . .
C73 C 0.51385(16) 0.30389(13) 0.70903(6) 0.0336(5) Uani 1 1 d . . . . .
H73 H 0.5027 0.2511 0.7147 0.040 Uiso 1 1 calc R U . . .
C74 C 0.43381(15) 0.33573(12) 0.68913(6) 0.0271(4) Uani 1 1 d . . . . .
H74 H 0.3677 0.3048 0.6815 0.033 Uiso 1 1 calc R U . . .
Cu3 Cu 0.60412(2) 0.90897(2) 0.85231(2) 0.02286(5) Uani 1 1 d . . . . .
Cu4 Cu 0.74011(2) 0.77247(2) 0.86322(2) 0.02397(5) Uani 1 1 d . . . . .
Si3 Si 0.46099(4) 1.20080(3) 0.82338(2) 0.02376(11) Uani 1 1 d . . . . .
Si4 Si 0.59268(4) 1.23201(3) 0.93336(2) 0.02305(11) Uani 1 1 d . . . . .
Al2 Al 0.56336(4) 1.07377(3) 0.86917(2) 0.01743(10) Uani 1 1 d . . . . .
N4 N 0.45744(11) 1.10674(9) 0.83669(4) 0.0192(3) Uani 1 1 d . . . . .
N5 N 0.63815(11) 1.15039(9) 0.90985(4) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.90962(11) 0.71423(10) 0.90539(5) 0.0247(3) Uani 1 1 d . . . . .
C75 C 0.36787(13) 1.04956(10) 0.81891(5) 0.0194(3) Uani 1 1 d . . . . .
C76 C 0.27772(14) 1.04549(11) 0.83653(5) 0.0223(4) Uani 1 1 d . . . . .
C77 C 0.19133(14) 0.99078(12) 0.81824(6) 0.0277(4) Uani 1 1 d . . . . .
H77 H 0.1310 0.9885 0.8302 0.033 Uiso 1 1 calc R U . . .
C78 C 0.19157(15) 0.94004(12) 0.78330(6) 0.0307(4) Uani 1 1 d . . . . .
H78 H 0.1324 0.9030 0.7714 0.037 Uiso 1 1 calc R U . . .
C79 C 0.27922(15) 0.94393(11) 0.76598(6) 0.0269(4) Uani 1 1 d . . . . .
H79 H 0.2796 0.9093 0.7418 0.032 Uiso 1 1 calc R U . . .
C80 C 0.36747(14) 0.99762(11) 0.78308(5) 0.0224(4) Uani 1 1 d . . . . .
C81 C 0.27045(15) 1.09780(12) 0.87528(6) 0.0275(4) Uani 1 1 d . . . . .
H81 H 0.3370 1.1344 0.8838 0.033 Uiso 1 1 calc R U . . .
C82 C 0.25666(17) 1.04818(14) 0.90856(6) 0.0381(5) Uani 1 1 d . . . . .
H82A H 0.1915 1.0119 0.9012 0.057 Uiso 1 1 calc R U . . .
H82B H 0.2558 1.0836 0.9335 0.057 Uiso 1 1 calc R U . . .
H82C H 0.3138 1.0172 0.9123 0.057 Uiso 1 1 calc R U . . .
C83 C 0.1844(2) 1.14929(16) 0.87008(7) 0.0468(6) Uani 1 1 d . . . . .
H83A H 0.1942 1.1806 0.8487 0.070 Uiso 1 1 calc R U . . .
H83B H 0.1862 1.1852 0.8951 0.070 Uiso 1 1 calc R U . . .
H83C H 0.1177 1.1150 0.8631 0.070 Uiso 1 1 calc R U . . .
C84 C 0.46004(15) 0.99726(12) 0.76168(6) 0.0280(4) Uani 1 1 d . . . . .
H84 H 0.5199 1.0316 0.7796 0.034 Uiso 1 1 calc R U . . .
C85 C 0.48849(17) 0.91337(14) 0.75255(7) 0.0392(5) Uani 1 1 d . . . . .
H85A H 0.4957 0.8897 0.7771 0.059 Uiso 1 1 calc R U . . .
H85B H 0.5537 0.9164 0.7422 0.059 Uiso 1 1 calc R U . . .
H85C H 0.4343 0.8804 0.7325 0.059 Uiso 1 1 calc R U . . .
C86 C 0.44086(19) 1.03164(17) 0.72272(7) 0.0466(6) Uani 1 1 d . . . . .
H86A H 0.3796 1.0009 0.7054 0.070 Uiso 1 1 calc R U . . .
H86B H 0.5006 1.0287 0.7090 0.070 Uiso 1 1 calc R U . . .
H86C H 0.4302 1.0873 0.7288 0.070 Uiso 1 1 calc R U . . .
C87 C 0.34670(16) 1.20662(13) 0.78504(6) 0.0350(5) Uani 1 1 d . . . . .
H87A H 0.3393 1.1622 0.7630 0.052 Uiso 1 1 calc R U . . .
H87B H 0.3567 1.2571 0.7748 0.052 Uiso 1 1 calc R U . . .
H87C H 0.2845 1.2036 0.7974 0.052 Uiso 1 1 calc R U . . .
C88 C 0.58161(16) 1.22705(14) 0.80276(6) 0.0358(5) Uani 1 1 d . . . . .
H88A H 0.6412 1.2189 0.8215 0.054 Uiso 1 1 calc R U . . .
H88B H 0.5881 1.2830 0.7990 0.054 Uiso 1 1 calc R U . . .
H88C H 0.5787 1.1931 0.7770 0.054 Uiso 1 1 calc R U . . .
C89 C 0.45769(15) 1.28071(11) 0.86639(6) 0.0296(4) Uani 1 1 d . . . . .
H89A H 0.4430 1.3293 0.8553 0.035 Uiso 1 1 calc R U . . .
H89B H 0.3990 1.2636 0.8796 0.035 Uiso 1 1 calc R U . . .
C90 C 0.55421(15) 1.30392(11) 0.89895(6) 0.0294(4) Uani 1 1 d . . . . .
H90A H 0.5450 1.3534 0.9159 0.035 Uiso 1 1 calc R U . . .
H90B H 0.6133 1.3175 0.8853 0.035 Uiso 1 1 calc R U . . .
C91 C 0.47974(16) 1.20255(13) 0.95809(6) 0.0340(5) Uani 1 1 d . . . . .
H91A H 0.4347 1.1574 0.9410 0.051 Uiso 1 1 calc R U . . .
H91B H 0.4414 1.2476 0.9622 0.051 Uiso 1 1 calc R U . . .
H91C H 0.5042 1.1873 0.9840 0.051 Uiso 1 1 calc R U . . .
C92 C 0.69492(17) 1.29196(13) 0.97352(6) 0.0357(5) Uani 1 1 d . . . . .
H92A H 0.7158 1.2588 0.9935 0.054 Uiso 1 1 calc R U . . .
H92B H 0.6678 1.3379 0.9863 0.054 Uiso 1 1 calc R U . . .
H92C H 0.7545 1.3105 0.9617 0.054 Uiso 1 1 calc R U . . .
C93 C 0.73954(13) 1.13475(11) 0.92566(5) 0.0220(4) Uani 1 1 d . . . . .
C94 C 0.82797(14) 1.17071(11) 0.91275(6) 0.0261(4) Uani 1 1 d . . . . .
C95 C 0.92447(15) 1.15186(13) 0.92695(7) 0.0336(5) Uani 1 1 d . . . . .
H95 H 0.9833 1.1749 0.9176 0.040 Uiso 1 1 calc R U . . .
C96 C 0.93628(16) 1.10046(14) 0.95434(7) 0.0392(5) Uani 1 1 d . . . . .
H96 H 1.0025 1.0880 0.9636 0.047 Uiso 1 1 calc R U . . .
C97 C 0.85146(16) 1.06759(13) 0.96801(6) 0.0341(5) Uani 1 1 d . . . . .
H97 H 0.8602 1.0331 0.9873 0.041 Uiso 1 1 calc R U . . .
C98 C 0.75230(15) 1.08316(11) 0.95438(6) 0.0256(4) Uani 1 1 d . . . . .
C99 C 0.82227(16) 1.23003(13) 0.88359(7) 0.0330(5) Uani 1 1 d . . . . .
H99 H 0.7499 1.2418 0.8790 0.040 Uiso 1 1 calc R U . . .
C100 C 0.84843(18) 1.19623(15) 0.84345(7) 0.0437(6) Uani 1 1 d . . . . .
H10A H 0.8417 1.2353 0.8252 0.066 Uiso 1 1 calc R U . . .
H10B H 0.8012 1.1473 0.8321 0.066 Uiso 1 1 calc R U . . .
H10C H 0.9193 1.1844 0.8472 0.066 Uiso 1 1 calc R U . . .
C101 C 0.8928(2) 1.30868(15) 0.90056(9) 0.0539(7) Uani 1 1 d . . . . .
H10D H 0.9646 1.2990 0.9045 0.081 Uiso 1 1 calc R U . . .
H10E H 0.8751 1.3307 0.9263 0.081 Uiso 1 1 calc R U . . .
H10F H 0.8837 1.3466 0.8818 0.081 Uiso 1 1 calc R U . . .
C102 C 0.66336(16) 1.04565(12) 0.97205(6) 0.0295(4) Uani 1 1 d . . . . .
H102 H 0.5979 1.0542 0.9558 0.035 Uiso 1 1 calc R U . . .
C103 C 0.66192(19) 0.95581(13) 0.97079(7) 0.0406(5) Uani 1 1 d . . . . .
H10G H 0.6630 0.9306 0.9434 0.061 Uiso 1 1 calc R U . . .
H10H H 0.5994 0.9333 0.9797 0.061 Uiso 1 1 calc R U . . .
H10I H 0.7225 0.9460 0.9885 0.061 Uiso 1 1 calc R U . . .
C104 C 0.66637(19) 1.08573(15) 1.01516(6) 0.0416(5) Uani 1 1 d . . . . .
H10J H 0.7299 1.0780 1.0317 0.062 Uiso 1 1 calc R U . . .
H10K H 0.6069 1.0620 1.0256 0.062 Uiso 1 1 calc R U . . .
H10L H 0.6642 1.1428 1.0157 0.062 Uiso 1 1 calc R U . . .
C105 C 0.87828(14) 0.76930(12) 0.88602(5) 0.0250(4) Uani 1 1 d . . . . .
C106 C 0.96985(16) 0.83167(13) 0.88596(6) 0.0342(5) Uani 1 1 d . . . . .
C107 C 0.9430(2) 0.91531(15) 0.89771(9) 0.0582(8) Uani 1 1 d . . . . .
H10M H 0.8840 0.9238 0.8788 0.087 Uiso 1 1 calc R U . . .
H10N H 1.0022 0.9550 0.8972 0.087 Uiso 1 1 calc R U . . .
H10O H 0.9255 0.9206 0.9247 0.087 Uiso 1 1 calc R U . . .
C108 C 0.99365(18) 0.82271(15) 0.84342(7) 0.0442(6) Uani 1 1 d . . . . .
H10P H 1.0079 0.7685 0.8354 0.066 Uiso 1 1 calc R U . . .
H10Q H 1.0540 0.8609 0.8423 0.066 Uiso 1 1 calc R U . . .
H10R H 0.9344 0.8330 0.8252 0.066 Uiso 1 1 calc R U . . .
C109 C 1.05604(18) 0.81148(17) 0.91630(8) 0.0526(7) Uani 1 1 d . . . . .
H10S H 1.1211 0.8137 0.9053 0.063 Uiso 1 1 calc R U . . .
H10T H 1.0670 0.8502 0.9414 0.063 Uiso 1 1 calc R U . . .
C110 C 1.02320(15) 0.72739(15) 0.92462(7) 0.0381(5) Uani 1 1 d . . . . .
C111 C 1.03321(18) 0.72504(18) 0.96920(7) 0.0509(7) Uani 1 1 d . . . . .
H11D H 0.9965 0.7656 0.9816 0.076 Uiso 1 1 calc R U . . .
H11E H 1.1061 0.7357 0.9813 0.076 Uiso 1 1 calc R U . . .
H11F H 1.0035 0.6723 0.9735 0.076 Uiso 1 1 calc R U . . .
C112 C 1.07901(19) 0.6638(2) 0.90557(9) 0.0649(9) Uani 1 1 d . . . . .
H11G H 1.0440 0.6111 0.9074 0.097 Uiso 1 1 calc R U . . .
H11H H 1.1501 0.6705 0.9196 0.097 Uiso 1 1 calc R U . . .
H11I H 1.0791 0.6688 0.8774 0.097 Uiso 1 1 calc R U . . .
C113 C 0.84303(14) 0.64272(11) 0.90909(5) 0.0239(4) Uani 1 1 d . . . . .
C114 C 0.83319(15) 0.57503(12) 0.87951(6) 0.0301(4) Uani 1 1 d . . . . .
C115 C 0.77701(17) 0.50562(13) 0.88631(7) 0.0371(5) Uani 1 1 d . . . . .
H115 H 0.7697 0.4586 0.8672 0.045 Uiso 1 1 calc R U . . .
C116 C 0.73181(18) 0.50318(13) 0.91989(7) 0.0396(5) Uani 1 1 d . . . . .
H116 H 0.6973 0.4543 0.9245 0.048 Uiso 1 1 calc R U . . .
C117 C 0.73660(17) 0.57184(13) 0.94687(6) 0.0340(5) Uani 1 1 d . . . . .
H117 H 0.7017 0.5702 0.9692 0.041 Uiso 1 1 calc R U . . .
C118 C 0.79162(15) 0.64360(12) 0.94210(5) 0.0259(4) Uani 1 1 d . . . . .
C119 C 0.87343(17) 0.57668(14) 0.84027(6) 0.0369(5) Uani 1 1 d . . . . .
H119 H 0.9243 0.6261 0.8434 0.044 Uiso 1 1 calc R U . . .
C120 C 0.9286(2) 0.50521(18) 0.82884(9) 0.0638(8) Uani 1 1 d . . . . .
H12D H 0.9847 0.5030 0.8505 0.096 Uiso 1 1 calc R U . . .
H12E H 0.9568 0.5110 0.8043 0.096 Uiso 1 1 calc R U . . .
H12F H 0.8796 0.4560 0.8244 0.096 Uiso 1 1 calc R U . . .
C121 C 0.78641(18) 0.58074(16) 0.80641(7) 0.0446(6) Uani 1 1 d . . . . .
H12G H 0.7340 0.5340 0.8034 0.067 Uiso 1 1 calc R U . . .
H12H H 0.8140 0.5818 0.7814 0.067 Uiso 1 1 calc R U . . .
H12I H 0.7555 0.6291 0.8127 0.067 Uiso 1 1 calc R U . . .
C122 C 0.78441(16) 0.71911(12) 0.96995(6) 0.0294(4) Uani 1 1 d . . . . .
H122 H 0.8347 0.7630 0.9645 0.035 Uiso 1 1 calc R U . . .
C123 C 0.8094(2) 0.71152(15) 1.01435(6) 0.0448(6) Uani 1 1 d . . . . .
H12J H 0.8083 0.7629 1.0308 0.067 Uiso 1 1 calc R U . . .
H12K H 0.8778 0.6955 1.0199 0.067 Uiso 1 1 calc R U . . .
H12L H 0.7580 0.6713 1.0207 0.067 Uiso 1 1 calc R U . . .
C124 C 0.67607(17) 0.74145(14) 0.96063(7) 0.0372(5) Uani 1 1 d . . . . .
H12M H 0.6252 0.6976 0.9641 0.056 Uiso 1 1 calc R U . . .
H12N H 0.6633 0.7514 0.9330 0.056 Uiso 1 1 calc R U . . .
H12O H 0.6704 0.7895 0.9789 0.056 Uiso 1 1 calc R U . . .
C125 C 0.60090(14) 0.79624(11) 0.84373(6) 0.0261(4) Uani 1 1 d . . . . .
C126 C 0.58271(14) 0.72326(11) 0.83758(5) 0.0238(4) Uani 1 1 d . . . . .
C127 C 0.54478(13) 0.63903(11) 0.82714(5) 0.0220(4) Uani 1 1 d . . . . .
C128 C 0.55695(16) 0.58737(12) 0.85475(6) 0.0312(4) Uani 1 1 d . . . . .
H128 H 0.5902 0.6072 0.8814 0.037 Uiso 1 1 calc R U . . .
C129 C 0.52060(17) 0.50674(13) 0.84349(7) 0.0385(5) Uani 1 1 d . . . . .
H129 H 0.5290 0.4716 0.8625 0.046 Uiso 1 1 calc R U . . .
C130 C 0.47233(17) 0.47741(13) 0.80490(7) 0.0385(5) Uani 1 1 d . . . . .
H130 H 0.4484 0.4221 0.7972 0.046 Uiso 1 1 calc R U . . .
C131 C 0.45891(17) 0.52864(14) 0.77741(6) 0.0372(5) Uani 1 1 d . . . . .
H131 H 0.4246 0.5086 0.7509 0.045 Uiso 1 1 calc R U . . .
C132 C 0.49522(15) 0.60897(13) 0.78822(6) 0.0302(4) Uani 1 1 d . . . . .
H132 H 0.4864 0.6438 0.7691 0.036 Uiso 1 1 calc R U . . .
C133 C 0.49865(13) 0.97385(11) 0.88357(5) 0.0209(4) Uani 1 1 d . . . . .
C134 C 0.46017(14) 0.90532(11) 0.88354(5) 0.0222(4) Uani 1 1 d . . . . .
C135 C 0.66343(13) 1.02042(11) 0.84057(5) 0.0220(4) Uani 1 1 d . . . . .
C136 C 0.70854(14) 0.97251(11) 0.82196(6) 0.0241(4) Uani 1 1 d . . . . .
C137 C 0.40503(14) 0.82695(11) 0.88263(5) 0.0223(4) Uani 1 1 d . . . . .
C138 C 0.32868(16) 0.79431(13) 0.85024(6) 0.0336(5) Uani 1 1 d . . . . .
H138 H 0.3077 0.8257 0.8306 0.040 Uiso 1 1 calc R U . . .
C139 C 0.28323(18) 0.71603(14) 0.84665(7) 0.0426(6) Uani 1 1 d . . . . .
H139 H 0.2315 0.6937 0.8244 0.051 Uiso 1 1 calc R U . . .
C140 C 0.31295(18) 0.67027(13) 0.87536(8) 0.0412(5) Uani 1 1 d . . . . .
H140 H 0.2830 0.6162 0.8724 0.049 Uiso 1 1 calc R U . . .
C141 C 0.38603(17) 0.70315(13) 0.90821(7) 0.0378(5) Uani 1 1 d . . . . .
H141 H 0.4049 0.6720 0.9283 0.045 Uiso 1 1 calc R U . . .
C142 C 0.43201(15) 0.78123(12) 0.91210(6) 0.0300(4) Uani 1 1 d . . . . .
H142 H 0.4820 0.8037 0.9349 0.036 Uiso 1 1 calc R U . . .
C143 C 0.77219(15) 0.93744(12) 0.79505(6) 0.0271(4) Uani 1 1 d . . . . .
C144 C 0.74345(17) 0.86069(13) 0.77352(6) 0.0342(5) Uani 1 1 d . . . . .
H144 H 0.6832 0.8289 0.7775 0.041 Uiso 1 1 calc R U . . .
C145 C 0.80310(19) 0.83072(15) 0.74624(7) 0.0418(5) Uani 1 1 d . . . . .
H145 H 0.7830 0.7786 0.7315 0.050 Uiso 1 1 calc R U . . .
C146 C 0.89123(19) 0.87641(16) 0.74054(7) 0.0452(6) Uani 1 1 d . . . . .
H146 H 0.9317 0.8556 0.7220 0.054 Uiso 1 1 calc R U . . .
C147 C 0.92058(18) 0.95232(15) 0.76180(7) 0.0417(5) Uani 1 1 d . . . . .
H147 H 0.9810 0.9837 0.7577 0.050 Uiso 1 1 calc R U . . .
C148 C 0.86158(16) 0.98281(13) 0.78917(7) 0.0344(5) Uani 1 1 d . . . . .
H148 H 0.8824 1.0349 0.8039 0.041 Uiso 1 1 calc R U . . .
C1T C -0.2741(5) -0.0015(4) 0.6737(2) 0.0949(17) Uani 0.75 1 d . U P A 1
H1TA H -0.2791 -0.0469 0.6524 0.142 Uiso 0.75 1 calc R U P A 1
H1TB H -0.3395 -0.0023 0.6839 0.142 Uiso 0.75 1 calc R U P A 1
H1TC H -0.2189 -0.0050 0.6955 0.142 Uiso 0.75 1 calc R U P A 1
C2T C -0.2504(4) 0.0761(3) 0.65728(16) 0.0855(14) Uani 0.75 1 d . U P A 1
H2TA H -0.1797 0.0806 0.6509 0.103 Uiso 0.75 1 calc R U P A 1
H2TB H -0.2986 0.0748 0.6322 0.103 Uiso 0.75 1 calc R U P A 1
C3T C -0.2598(4) 0.1484(4) 0.68701(16) 0.0898(14) Uani 0.75 1 d . U P A 1
H3TA H -0.2567 0.1954 0.6731 0.108 Uiso 0.75 1 calc R U P A 1
H3TB H -0.3288 0.1405 0.6949 0.108 Uiso 0.75 1 calc R U P A 1
C4T C -0.1850(5) 0.1669(5) 0.7227(2) 0.0915(18) Uani 0.75 1 d . U P A 1
H4TA H -0.1927 0.1219 0.7378 0.110 Uiso 0.75 1 calc R U P A 1
H4TB H -0.2022 0.2140 0.7393 0.110 Uiso 0.75 1 calc R U P A 1
C5T C -0.0737(4) 0.1837(3) 0.71838(15) 0.0796(12) Uani 0.75 1 d . U P A 1
H5TA H -0.0657 0.2275 0.7025 0.095 Uiso 0.75 1 calc R U P A 1
H5TB H -0.0548 0.1358 0.7030 0.095 Uiso 0.75 1 calc R U P A 1
C6T C 0.0011(5) 0.2062(4) 0.7573(3) 0.0768(15) Uani 0.75 1 d . U P A 1
H6TA H 0.0713 0.2166 0.7515 0.115 Uiso 0.75 1 calc R U P A 1
H6TB H -0.0037 0.1625 0.7728 0.115 Uiso 0.75 1 calc R U P A 1
H6TC H -0.0157 0.2542 0.7726 0.115 Uiso 0.75 1 calc R U P A 1
C1TA C -0.2500(14) -0.0225(9) 0.6501(5) 0.100(3) Uani 0.25 1 d D U P B 2
H1TD H -0.2453 0.0007 0.6258 0.150 Uiso 0.25 1 calc R U P B 2
H1TE H -0.3109 -0.0632 0.6455 0.150 Uiso 0.25 1 calc R U P B 2
H1TF H -0.1882 -0.0470 0.6573 0.150 Uiso 0.25 1 calc R U P B 2
C2TA C -0.2588(10) 0.0432(10) 0.6845(5) 0.096(3) Uani 0.25 1 d D U P B 2
H2TC H -0.2763 0.0187 0.7076 0.116 Uiso 0.25 1 calc R U P B 2
H2TD H -0.3148 0.0733 0.6758 0.116 Uiso 0.25 1 calc R U P B 2
C3TA C -0.1571(9) 0.1007(8) 0.6974(4) 0.094(3) Uani 0.25 1 d D U P B 2
H3TC H -0.1009 0.0708 0.7063 0.113 Uiso 0.25 1 calc R U P B 2
H3TD H -0.1393 0.1254 0.6743 0.113 Uiso 0.25 1 calc R U P B 2
C4TA C -0.1680(11) 0.1659(11) 0.7316(6) 0.094(4) Uani 0.25 1 d D U P B 2
H4TC H -0.2264 0.1939 0.7230 0.112 Uiso 0.25 1 calc R U P B 2
H4TD H -0.1830 0.1411 0.7550 0.112 Uiso 0.25 1 calc R U P B 2
C5TA C -0.0691(11) 0.2261(7) 0.7438(5) 0.089(3) Uani 0.25 1 d D U P B 2
H5TC H -0.0805 0.2699 0.7640 0.107 Uiso 0.25 1 calc R U P B 2
H5TD H -0.0531 0.2494 0.7201 0.107 Uiso 0.25 1 calc R U P B 2
C6TA C 0.0232(14) 0.1878(15) 0.7609(10) 0.084(3) Uani 0.25 1 d D U P B 2
H6TD H 0.0492 0.1575 0.7390 0.127 Uiso 0.25 1 calc R U P B 2
H6TE H 0.0015 0.1520 0.7791 0.127 Uiso 0.25 1 calc R U P B 2
H6TF H 0.0778 0.2295 0.7757 0.127 Uiso 0.25 1 calc R U P B 2
C1SA C 0.2737(8) 0.4421(6) 0.8903(3) 0.099(2) Uani 0.45 1 d D U P C -2
H1SA H 0.2771 0.4779 0.8704 0.148 Uiso 0.45 1 calc R U P C -2
H1SB H 0.2152 0.3997 0.8810 0.148 Uiso 0.45 1 calc R U P C -2
H1SC H 0.3375 0.4186 0.8940 0.148 Uiso 0.45 1 calc R U P C -2
C2SA C 0.2578(6) 0.4967(6) 0.9365(3) 0.115(3) Uani 0.45 1 d D U P C -2
H2SA H 0.3018 0.4819 0.9594 0.138 Uiso 0.45 1 calc R U P C -2
H2SB H 0.2723 0.5549 0.9368 0.138 Uiso 0.45 1 calc R U P C -2
C3SA C 0.1454(5) 0.4697(4) 0.9361(2) 0.087(2) Uani 0.45 1 d D U P C -2
H3SA H 0.1337 0.4110 0.9338 0.105 Uiso 0.45 1 calc R U P C -2
H3SB H 0.1046 0.4842 0.9123 0.105 Uiso 0.45 1 calc R U P C -2
C4SA C 0.1073(5) 0.5063(5) 0.9737(2) 0.093(3) Uani 0.45 1 d D U P C -2
H4SA H 0.1560 0.4973 0.9969 0.112 Uiso 0.45 1 calc R U P C -2
H4SB H 0.1151 0.5645 0.9738 0.112 Uiso 0.45 1 calc R U P C -2
C5SA C 0.0005(6) 0.4820(9) 0.9821(5) 0.074(2) Uani 0.45 1 d D U P C -2
H5SA H -0.0471 0.4933 0.9591 0.089 Uiso 0.45 1 calc R U P C -2
H5SB H -0.0077 0.4233 0.9800 0.089 Uiso 0.45 1 calc R U P C -2
C6SA C -0.0427(6) 0.5111(9) 1.0185(5) 0.087(3) Uani 0.45 1 d D U P C -2
H6SA H -0.1180 0.5000 1.0127 0.131 Uiso 0.45 1 calc R U P C -2
H6SC H -0.0212 0.5686 1.0261 0.131 Uiso 0.45 1 calc R U P C -2
H6SB H -0.0173 0.4839 1.0405 0.131 Uiso 0.45 1 calc R U P C -2
C1S C 0.1425(5) 0.3629(3) 0.85200(17) 0.0843(18) Uani 0.55 1 d D U P D -1
H1SD H 0.1915 0.3672 0.8333 0.126 Uiso 0.55 1 calc R U P D -1
H1SE H 0.0741 0.3693 0.8387 0.126 Uiso 0.55 1 calc R U P D -1
H1SF H 0.1397 0.3106 0.8606 0.126 Uiso 0.55 1 calc R U P D -1
C2S C 0.1772(4) 0.4283(3) 0.88866(17) 0.0702(14) Uani 0.55 1 d D U P D -1
H2SD H 0.1687 0.4808 0.8808 0.084 Uiso 0.55 1 calc R U P D -1
H2SC H 0.1333 0.4195 0.9092 0.084 Uiso 0.55 1 calc R U P D -1
C3S C 0.2898(4) 0.4281(4) 0.90637(17) 0.0754(17) Uani 0.55 1 d D U P D -1
H3SC H 0.2980 0.3748 0.9133 0.090 Uiso 0.55 1 calc R U P D -1
H3SD H 0.3331 0.4378 0.8858 0.090 Uiso 0.55 1 calc R U P D -1
C4S C 0.3277(4) 0.4903(4) 0.94339(18) 0.0778(16) Uani 0.55 1 d D U P D -1
H4SC H 0.2811 0.4837 0.9632 0.093 Uiso 0.55 1 calc R U P D -1
H4SD H 0.3260 0.5440 0.9361 0.093 Uiso 0.55 1 calc R U P D -1
C5S C 0.4365(4) 0.4828(5) 0.9620(2) 0.100(2) Uani 0.55 1 d D U P D -1
H5SC H 0.4377 0.4281 0.9680 0.120 Uiso 0.55 1 calc R U P D -1
H5SD H 0.4824 0.4906 0.9421 0.120 Uiso 0.55 1 calc R U P D -1
C6S C 0.4790(5) 0.5413(4) 0.9999(2) 0.096(2) Uani 0.55 1 d D U P D -1
H6SD H 0.4796 0.5958 0.9942 0.144 Uiso 0.55 1 calc R U P D -1
H6SE H 0.5492 0.5328 1.0098 0.144 Uiso 0.55 1 calc R U P D -1
H6SF H 0.4355 0.5329 1.0202 0.144 Uiso 0.55 1 calc R U P D -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
Cu1 Cu2 2.6895(3) . ?
Cu1 Al1 2.9569(6) . ?
Cu1 C51 1.9460(19) . ?
Cu1 C59 2.1750(18) . ?
Cu1 C60 2.2942(18) . ?
Cu1 C61 2.1074(17) . ?
Cu1 C62 2.1641(18) . ?
Cu2 C31 1.9042(19) . ?
Cu2 C51 1.9282(19) . ?
Si1 N1 1.7344(16) . ?
Si1 C13 1.877(2) . ?
Si1 C14 1.876(2) . ?
Si1 C15 1.877(2) . ?
Si2 N2 1.7362(15) . ?
Si2 C16 1.886(2) . ?
Si2 C17 1.876(2) . ?
Si2 C18 1.869(2) . ?
Al1 N1 1.8513(15) . ?
Al1 N2 1.8520(15) . ?
Al1 C59 1.9900(19) . ?
Al1 C61 1.9904(19) . ?
N1 C1 1.447(2) . ?
N2 C19 1.446(2) . ?
N3 C31 1.302(2) . ?
N3 C36 1.528(2) . ?
N3 C39 1.459(2) . ?
C1 C2 1.420(2) . ?
C1 C6 1.417(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.519(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C10 1.522(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.528(3) . ?
C7 C9 1.536(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(3) . ?
C10 C12 1.537(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.546(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.419(3) . ?
C19 C24 1.420(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.524(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 C28 1.519(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.532(3) . ?
C25 C27 1.541(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.533(3) . ?
C28 C30 1.525(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(3) . ?
C32 C33 1.542(3) . ?
C32 C34 1.529(3) . ?
C32 C35 1.543(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.537(3) . ?
C36 C37 1.516(3) . ?
C36 C38 1.528(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.401(3) . ?
C39 C44 1.400(3) . ?
C40 C41 1.398(3) . ?
C40 C45 1.517(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(3) . ?
C44 C48 1.519(3) . ?
C45 H45 1.0000 . ?
C45 C46 1.521(4) . ?
C45 C47 1.541(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.537(3) . ?
C48 C50 1.527(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.214(3) . ?
C52 C53 1.440(3) . ?
C53 C54 1.391(3) . ?
C53 C58 1.387(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.370(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.221(3) . ?
C60 C63 1.449(2) . ?
C61 C62 1.233(3) . ?
C62 C69 1.452(3) . ?
C63 C64 1.384(3) . ?
C63 C68 1.383(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.364(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.367(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.403(3) . ?
C69 C74 1.393(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(3) . ?
C74 H74 0.9500 . ?
Cu3 Al2 2.9345(6) . ?
Cu3 C125 1.908(2) . ?
Cu3 C133 2.1955(18) . ?
Cu3 C134 2.3195(18) . ?
Cu3 C135 2.0913(18) . ?
Cu3 C136 2.1345(18) . ?
Cu4 C105 1.8964(19) . ?
Cu4 C125 1.9809(19) . ?
Cu4 C126 2.1644(18) . ?
Si3 N4 1.7324(15) . ?
Si3 C87 1.879(2) . ?
Si3 C88 1.873(2) . ?
Si3 C89 1.876(2) . ?
Si4 N5 1.7321(16) . ?
Si4 C90 1.884(2) . ?
Si4 C91 1.877(2) . ?
Si4 C92 1.876(2) . ?
Al2 N4 1.8559(15) . ?
Al2 N5 1.8514(15) . ?
Al2 C133 1.9792(19) . ?
Al2 C135 1.995(2) . ?
N4 C75 1.445(2) . ?
N5 C93 1.446(2) . ?
N6 C105 1.301(2) . ?
N6 C110 1.532(2) . ?
N6 C113 1.454(2) . ?
C75 C76 1.415(2) . ?
C75 C80 1.411(2) . ?
C76 C77 1.399(3) . ?
C76 C81 1.517(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.379(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(3) . ?
C80 C84 1.519(3) . ?
C81 H81 1.0000 . ?
C81 C82 1.532(3) . ?
C81 C83 1.530(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.532(3) . ?
C84 C86 1.532(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.543(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.416(3) . ?
C93 C98 1.417(3) . ?
C94 C95 1.394(3) . ?
C94 C99 1.521(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.378(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.370(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.401(3) . ?
C98 C102 1.518(3) . ?
C99 H99 1.0000 . ?
C99 C100 1.520(3) . ?
C99 C101 1.534(3) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H102 1.0000 . ?
C102 C103 1.532(3) . ?
C102 C104 1.532(3) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.519(3) . ?
C106 C107 1.533(3) . ?
C106 C108 1.526(3) . ?
C106 C109 1.536(3) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C109 C110 1.532(4) . ?
C110 C111 1.519(3) . ?
C110 C112 1.516(4) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 C114 1.410(3) . ?
C113 C118 1.402(3) . ?
C114 C115 1.393(3) . ?
C114 C119 1.518(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.375(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.380(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.395(3) . ?
C118 C122 1.519(3) . ?
C119 H119 1.0000 . ?
C119 C120 1.535(3) . ?
C119 C121 1.528(3) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H122 1.0000 . ?
C122 C123 1.535(3) . ?
C122 C124 1.533(3) . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C124 H12N 0.9800 . ?
C124 H12O 0.9800 . ?
C125 C126 1.227(3) . ?
C126 C127 1.448(3) . ?
C127 C128 1.388(3) . ?
C127 C132 1.395(3) . ?
C128 H128 0.9500 . ?
C128 C129 1.389(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.379(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.381(3) . ?
C131 H131 0.9500 . ?
C131 C132 1.383(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.223(3) . ?
C134 C137 1.444(2) . ?
C135 C136 1.234(3) . ?
C136 C143 1.455(3) . ?
C137 C138 1.391(3) . ?
C137 C142 1.394(3) . ?
C138 H138 0.9500 . ?
C138 C139 1.385(3) . ?
C139 H139 0.9500 . ?
C139 C140 1.383(3) . ?
C140 H140 0.9500 . ?
C140 C141 1.378(3) . ?
C141 H141 0.9500 . ?
C141 C142 1.383(3) . ?
C142 H142 0.9500 . ?
C143 C144 1.396(3) . ?
C143 C148 1.394(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.394(3) . ?
C145 H145 0.9500 . ?
C145 C146 1.381(3) . ?
C146 H146 0.9500 . ?
C146 C147 1.381(4) . ?
C147 H147 0.9500 . ?
C147 C148 1.393(3) . ?
C148 H148 0.9500 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C1T C2T 1.530(7) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.521(7) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.429(8) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C4T C5T 1.504(8) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.513(9) . ?
C6T H6TA 0.9800 . ?
C6T H6TB 0.9800 . ?
C6T H6TC 0.9800 . ?
C1TA H1TD 0.9800 . ?
C1TA H1TE 0.9800 . ?
C1TA H1TF 0.9800 . ?
C1TA C2TA 1.540(4) . ?
C2TA H2TC 0.9900 . ?
C2TA H2TD 0.9900 . ?
C2TA C3TA 1.540(4) . ?
C3TA H3TC 0.9900 . ?
C3TA H3TD 0.9900 . ?
C3TA C4TA 1.540(4) . ?
C4TA H4TC 0.9900 . ?
C4TA H4TD 0.9900 . ?
C4TA C5TA 1.536(4) . ?
C5TA H5TC 0.9900 . ?
C5TA H5TD 0.9900 . ?
C5TA C6TA 1.540(4) . ?
C6TA H6TD 0.9800 . ?
C6TA H6TE 0.9800 . ?
C6TA H6TF 0.9800 . ?
C1SA H1SA 0.9800 . ?
C1SA H1SB 0.9800 . ?
C1SA H1SC 0.9800 . ?
C1SA C2SA 1.775(12) . ?
C2SA H2SA 0.9900 . ?
C2SA H2SB 0.9900 . ?
C2SA C3SA 1.507(5) . ?
C3SA H3SA 0.9900 . ?
C3SA H3SB 0.9900 . ?
C3SA C4SA 1.531(5) . ?
C4SA H4SA 0.9900 . ?
C4SA H4SB 0.9900 . ?
C4SA C5SA 1.509(5) . ?
C5SA H5SA 0.9900 . ?
C5SA H5SB 0.9900 . ?
C5SA C6SA 1.495(4) . ?
C6SA H6SA 0.9800 . ?
C6SA H6SC 0.9800 . ?
C6SA H6SB 0.9800 . ?
C1S H1SD 0.9800 . ?
C1S H1SE 0.9800 . ?
C1S H1SF 0.9800 . ?
C1S C2S 1.536(4) . ?
C2S H2SD 0.9900 . ?
C2S H2SC 0.9900 . ?
C2S C3S 1.530(4) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S C4S 1.518(5) . ?
C4S H4SC 0.9900 . ?
C4S H4SD 0.9900 . ?
C4S C5S 1.519(4) . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C5S C6S 1.516(5) . ?
C6S H6SD 0.9800 . ?
C6S H6SE 0.9800 . ?
C6S H6SF 0.9800 . ?

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
Cu2 Cu1 Al1 148.916(14) . . ?
C51 Cu1 Cu2 45.76(6) . . ?
C51 Cu1 Al1 165.11(6) . . ?
C51 Cu1 C59 127.81(7) . . ?
C51 Cu1 C60 96.30(7) . . ?
C51 Cu1 C61 145.60(7) . . ?
C51 Cu1 C62 112.87(7) . . ?
C59 Cu1 Cu2 141.07(5) . . ?
C59 Cu1 Al1 42.30(5) . . ?
C59 Cu1 C60 31.57(7) . . ?
C60 Cu1 Cu2 119.77(5) . . ?
C60 Cu1 Al1 73.46(5) . . ?
C61 Cu1 Cu2 118.07(5) . . ?
C61 Cu1 Al1 42.27(5) . . ?
C61 Cu1 C59 84.52(7) . . ?
C61 Cu1 C60 115.68(7) . . ?
C61 Cu1 C62 33.53(7) . . ?
C62 Cu1 Cu2 89.63(5) . . ?
C62 Cu1 Al1 75.75(5) . . ?
C62 Cu1 C59 118.03(7) . . ?
C62 Cu1 C60 148.82(7) . . ?
C31 Cu2 Cu1 144.77(6) . . ?
C31 Cu2 C51 168.75(8) . . ?
C51 Cu2 Cu1 46.31(6) . . ?
N1 Si1 C13 112.03(9) . . ?
N1 Si1 C14 110.57(9) . . ?
N1 Si1 C15 113.81(8) . . ?
C13 Si1 C15 108.09(10) . . ?
C14 Si1 C13 106.93(10) . . ?
C14 Si1 C15 104.96(9) . . ?
N2 Si2 C16 113.49(8) . . ?
N2 Si2 C17 111.31(9) . . ?
N2 Si2 C18 109.78(8) . . ?
C17 Si2 C16 104.89(9) . . ?
C18 Si2 C16 107.76(9) . . ?
C18 Si2 C17 109.41(9) . . ?
N1 Al1 Cu1 126.27(5) . . ?
N1 Al1 N2 115.80(7) . . ?
N1 Al1 C59 120.04(7) . . ?
N1 Al1 C61 106.55(7) . . ?
N2 Al1 Cu1 117.91(5) . . ?
N2 Al1 C59 103.06(7) . . ?
N2 Al1 C61 117.02(7) . . ?
C59 Al1 Cu1 47.36(5) . . ?
C59 Al1 C61 92.71(7) . . ?
C61 Al1 Cu1 45.41(5) . . ?
Si1 N1 Al1 124.87(9) . . ?
C1 N1 Si1 117.45(11) . . ?
C1 N1 Al1 117.05(11) . . ?
Si2 N2 Al1 125.31(8) . . ?
C19 N2 Si2 117.11(11) . . ?
C19 N2 Al1 117.46(11) . . ?
C31 N3 C36 116.61(16) . . ?
C31 N3 C39 121.98(16) . . ?
C39 N3 C36 121.31(15) . . ?
C2 C1 N1 120.36(16) . . ?
C6 C1 N1 121.01(15) . . ?
C6 C1 C2 118.63(16) . . ?
C1 C2 C7 122.56(17) . . ?
C3 C2 C1 119.26(18) . . ?
C3 C2 C7 118.16(17) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.05(18) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.74(19) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.65(19) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C10 122.85(16) . . ?
C5 C6 C1 119.62(17) . . ?
C5 C6 C10 117.53(17) . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 112.55(18) . . ?
C2 C7 C9 110.83(16) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 109.69(17) . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.9 . . ?
C6 C10 C11 111.26(17) . . ?
C6 C10 C12 112.18(16) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 109.49(17) . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.5 . . ?
Si1 C15 H15B 107.5 . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 Si1 119.25(13) . . ?
C16 C15 H15A 107.5 . . ?
C16 C15 H15B 107.5 . . ?
Si2 C16 H16A 107.7 . . ?
Si2 C16 H16B 107.7 . . ?
C15 C16 Si2 118.26(13) . . ?
C15 C16 H16A 107.7 . . ?
C15 C16 H16B 107.7 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.96(16) . . ?
C20 C19 C24 118.36(16) . . ?
C24 C19 N2 120.68(16) . . ?
C19 C20 C25 122.92(16) . . ?
C21 C20 C19 119.59(17) . . ?
C21 C20 C25 117.47(17) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.90(19) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.79(19) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C28 122.63(17) . . ?
C23 C24 C19 119.54(18) . . ?
C23 C24 C28 117.82(17) . . ?
C20 C25 H25 108.3 . . ?
C20 C25 C26 110.96(16) . . ?
C20 C25 C27 111.71(16) . . ?
C26 C25 H25 108.3 . . ?
C26 C25 C27 109.19(16) . . ?
C27 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.5 . . ?
C24 C28 C29 112.08(18) . . ?
C24 C28 C30 111.86(18) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 110.07(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Cu2 122.65(14) . . ?
N3 C31 C32 108.72(16) . . ?
C32 C31 Cu2 128.62(14) . . ?
C31 C32 C33 107.45(16) . . ?
C31 C32 C34 110.50(17) . . ?
C31 C32 C35 104.58(16) . . ?
C33 C32 C35 111.99(18) . . ?
C34 C32 C33 109.61(18) . . ?
C34 C32 C35 112.50(18) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 110.3 . . ?
C32 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 C32 107.02(16) . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
N3 C36 C35 100.54(15) . . ?
N3 C36 C38 110.33(18) . . ?
C37 C36 N3 110.40(17) . . ?
C37 C36 C35 113.84(19) . . ?
C37 C36 C38 109.37(19) . . ?
C38 C36 C35 112.07(19) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N3 119.17(18) . . ?
C44 C39 N3 118.48(19) . . ?
C44 C39 C40 122.33(19) . . ?
C39 C40 C45 123.58(19) . . ?
C41 C40 C39 117.5(2) . . ?
C41 C40 C45 118.6(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(2) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C48 123.75(19) . . ?
C43 C44 C39 117.2(2) . . ?
C43 C44 C48 118.9(2) . . ?
C40 C45 H45 107.8 . . ?
C40 C45 C46 108.9(2) . . ?
C40 C45 C47 113.6(2) . . ?
C46 C45 H45 107.8 . . ?
C46 C45 C47 110.6(2) . . ?
C47 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.8 . . ?
C44 C48 C49 112.4(2) . . ?
C44 C48 C50 110.95(19) . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C50 C48 C49 110.0(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cu2 C51 Cu1 87.93(8) . . ?
C52 C51 Cu1 150.55(17) . . ?
C52 C51 Cu2 120.51(16) . . ?
C51 C52 C53 176.4(2) . . ?
C54 C53 C52 119.9(2) . . ?
C58 C53 C52 121.2(2) . . ?
C58 C53 C54 118.9(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.4(3) . . ?
C58 C57 H57 119.3 . . ?
C53 C58 C57 119.0(3) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
Al1 C59 Cu1 90.35(7) . . ?
C60 C59 Cu1 79.60(13) . . ?
C60 C59 Al1 164.95(16) . . ?
C59 C60 Cu1 68.83(12) . . ?
C59 C60 C63 171.7(2) . . ?
C63 C60 Cu1 118.55(13) . . ?
Al1 C61 Cu1 92.32(7) . . ?
C62 C61 Cu1 75.76(12) . . ?
C62 C61 Al1 167.44(15) . . ?
C61 C62 Cu1 70.71(11) . . ?
C61 C62 C69 161.45(19) . . ?
C69 C62 Cu1 127.44(13) . . ?
C64 C63 C60 119.75(19) . . ?
C68 C63 C60 120.92(18) . . ?
C68 C63 C64 119.32(19) . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.5(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.4(2) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(2) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 120.4(2) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C62 118.52(17) . . ?
C74 C69 C62 122.24(17) . . ?
C74 C69 C70 119.10(17) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.10(19) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.44(19) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.84(19) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(2) . . ?
C74 C73 H73 120.0 . . ?
C69 C74 H74 119.8 . . ?
C73 C74 C69 120.46(18) . . ?
C73 C74 H74 119.8 . . ?
C125 Cu3 Al2 167.45(6) . . ?
C125 Cu3 C133 125.69(7) . . ?
C125 Cu3 C134 94.49(7) . . ?
C125 Cu3 C135 148.79(8) . . ?
C125 Cu3 C136 114.86(8) . . ?
C133 Cu3 Al2 42.41(5) . . ?
C133 Cu3 C134 31.28(6) . . ?
C134 Cu3 Al2 73.36(5) . . ?
C135 Cu3 Al2 42.81(5) . . ?
C135 Cu3 C133 85.21(7) . . ?
C135 Cu3 C134 116.03(7) . . ?
C135 Cu3 C136 33.94(7) . . ?
C136 Cu3 Al2 76.62(5) . . ?
C136 Cu3 C133 118.98(7) . . ?
C136 Cu3 C134 148.92(7) . . ?
C105 Cu4 C125 169.70(8) . . ?
C105 Cu4 C126 155.79(8) . . ?
C125 Cu4 C126 34.08(7) . . ?
N4 Si3 C87 111.44(9) . . ?
N4 Si3 C88 109.95(9) . . ?
N4 Si3 C89 113.20(8) . . ?
C88 Si3 C87 109.14(10) . . ?
C88 Si3 C89 107.54(10) . . ?
C89 Si3 C87 105.37(10) . . ?
N5 Si4 C90 113.63(8) . . ?
N5 Si4 C91 112.34(9) . . ?
N5 Si4 C92 110.75(9) . . ?
C91 Si4 C90 107.86(10) . . ?
C92 Si4 C90 105.05(10) . . ?
C92 Si4 C91 106.73(10) . . ?
N4 Al2 Cu3 119.12(5) . . ?
N4 Al2 C133 103.87(7) . . ?
N4 Al2 C135 115.43(7) . . ?
N5 Al2 Cu3 124.79(5) . . ?
N5 Al2 N4 116.07(7) . . ?
N5 Al2 C133 118.21(7) . . ?
N5 Al2 C135 107.63(7) . . ?
C133 Al2 Cu3 48.42(5) . . ?
C133 Al2 C135 93.85(8) . . ?
C135 Al2 Cu3 45.42(5) . . ?
Si3 N4 Al2 124.48(8) . . ?
C75 N4 Si3 116.65(11) . . ?
C75 N4 Al2 118.75(11) . . ?
Si4 N5 Al2 125.80(8) . . ?
C93 N5 Si4 118.17(11) . . ?
C93 N5 Al2 115.68(11) . . ?
C105 N6 C110 116.57(17) . . ?
C105 N6 C113 123.40(15) . . ?
C113 N6 C110 120.02(16) . . ?
C76 C75 N4 120.81(15) . . ?
C80 C75 N4 120.78(16) . . ?
C80 C75 C76 118.40(16) . . ?
C75 C76 C81 122.66(16) . . ?
C77 C76 C75 119.67(17) . . ?
C77 C76 C81 117.67(17) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.63(18) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 120.6 . . ?
C77 C78 C79 118.89(17) . . ?
C79 C78 H78 120.6 . . ?
C78 C79 H79 119.2 . . ?
C78 C79 C80 121.63(18) . . ?
C80 C79 H79 119.2 . . ?
C75 C80 C84 122.61(16) . . ?
C79 C80 C75 119.78(17) . . ?
C79 C80 C84 117.60(17) . . ?
C76 C81 H81 107.6 . . ?
C76 C81 C82 111.26(17) . . ?
C76 C81 C83 112.16(17) . . ?
C82 C81 H81 107.6 . . ?
C83 C81 H81 107.6 . . ?
C83 C81 C82 110.43(18) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 H84 108.1 . . ?
C80 C84 C85 111.78(17) . . ?
C80 C84 C86 111.23(17) . . ?
C85 C84 H84 108.1 . . ?
C86 C84 H84 108.1 . . ?
C86 C84 C85 109.31(18) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si3 C87 H87A 109.5 . . ?
Si3 C87 H87B 109.5 . . ?
Si3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si3 C88 H88A 109.5 . . ?
Si3 C88 H88B 109.5 . . ?
Si3 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si3 C89 H89A 107.8 . . ?
Si3 C89 H89B 107.8 . . ?
H89A C89 H89B 107.1 . . ?
C90 C89 Si3 118.04(14) . . ?
C90 C89 H89A 107.8 . . ?
C90 C89 H89B 107.8 . . ?
Si4 C90 H90A 107.3 . . ?
Si4 C90 H90B 107.3 . . ?
C89 C90 Si4 120.29(13) . . ?
C89 C90 H90A 107.3 . . ?
C89 C90 H90B 107.3 . . ?
H90A C90 H90B 106.9 . . ?
Si4 C91 H91A 109.5 . . ?
Si4 C91 H91B 109.5 . . ?
Si4 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si4 C92 H92A 109.5 . . ?
Si4 C92 H92B 109.5 . . ?
Si4 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 N5 120.67(16) . . ?
C94 C93 C98 118.71(17) . . ?
C98 C93 N5 120.63(16) . . ?
C93 C94 C99 122.40(17) . . ?
C95 C94 C93 119.68(19) . . ?
C95 C94 C99 117.92(18) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.3(2) . . ?
C96 C95 H95 119.3 . . ?
C95 C96 H96 120.4 . . ?
C97 C96 C95 119.3(2) . . ?
C97 C96 H96 120.4 . . ?
C96 C97 H97 119.0 . . ?
C96 C97 C98 122.1(2) . . ?
C98 C97 H97 119.0 . . ?
C93 C98 C102 122.84(17) . . ?
C97 C98 C93 118.85(19) . . ?
C97 C98 C102 118.28(18) . . ?
C94 C99 H99 107.8 . . ?
C94 C99 C101 111.75(19) . . ?
C100 C99 C94 111.76(18) . . ?
C100 C99 H99 107.8 . . ?
C100 C99 C101 109.67(19) . . ?
C101 C99 H99 107.8 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C98 C102 H102 107.9 . . ?
C98 C102 C103 112.38(18) . . ?
C98 C102 C104 110.85(17) . . ?
C103 C102 H102 107.9 . . ?
C104 C102 H102 107.9 . . ?
C104 C102 C103 109.66(18) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
C102 C104 H10K 109.5 . . ?
C102 C104 H10L 109.5 . . ?
H10J C104 H10K 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
N6 C105 Cu4 125.33(14) . . ?
N6 C105 C106 108.77(17) . . ?
C106 C105 Cu4 125.87(15) . . ?
C105 C106 C107 110.20(18) . . ?
C105 C106 C108 107.00(17) . . ?
C105 C106 C109 104.51(18) . . ?
C107 C106 C109 112.5(2) . . ?
C108 C106 C107 109.4(2) . . ?
C108 C106 C109 113.1(2) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C108 H10P 109.5 . . ?
C106 C108 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C106 C109 H10S 110.2 . . ?
C106 C109 H10T 110.2 . . ?
H10S C109 H10T 108.5 . . ?
C110 C109 C106 107.72(17) . . ?
C110 C109 H10S 110.2 . . ?
C110 C109 H10T 110.2 . . ?
N6 C110 C109 100.29(17) . . ?
C111 C110 N6 110.35(18) . . ?
C111 C110 C109 111.5(2) . . ?
C112 C110 N6 110.44(18) . . ?
C112 C110 C109 114.8(2) . . ?
C112 C110 C111 109.2(2) . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C114 C113 N6 118.79(17) . . ?
C118 C113 N6 118.68(16) . . ?
C118 C113 C114 122.53(18) . . ?
C113 C114 C119 123.24(19) . . ?
C115 C114 C113 116.77(19) . . ?
C115 C114 C119 119.83(19) . . ?
C114 C115 H115 119.1 . . ?
C116 C115 C114 121.9(2) . . ?
C116 C115 H115 119.1 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 119.9(2) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 119.3 . . ?
C116 C117 C118 121.4(2) . . ?
C118 C117 H117 119.3 . . ?
C113 C118 C122 123.46(17) . . ?
C117 C118 C113 117.17(18) . . ?
C117 C118 C122 119.08(18) . . ?
C114 C119 H119 107.8 . . ?
C114 C119 C120 112.8(2) . . ?
C114 C119 C121 110.80(18) . . ?
C120 C119 H119 107.8 . . ?
C121 C119 H119 107.8 . . ?
C121 C119 C120 109.7(2) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C119 C121 H12G 109.5 . . ?
C119 C121 H12H 109.5 . . ?
C119 C121 H12I 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C118 C122 H122 108.2 . . ?
C118 C122 C123 113.11(18) . . ?
C118 C122 C124 109.01(16) . . ?
C123 C122 H122 108.2 . . ?
C124 C122 H122 108.2 . . ?
C124 C122 C123 109.96(18) . . ?
C122 C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
C122 C123 H12L 109.5 . . ?
H12J C123 H12K 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C122 C124 H12M 109.5 . . ?
C122 C124 H12N 109.5 . . ?
C122 C124 H12O 109.5 . . ?
H12M C124 H12N 109.5 . . ?
H12M C124 H12O 109.5 . . ?
H12N C124 H12O 109.5 . . ?
Cu3 C125 Cu4 108.26(9) . . ?
C126 C125 Cu3 170.15(16) . . ?
C126 C125 Cu4 81.17(13) . . ?
C125 C126 Cu4 64.74(12) . . ?
C125 C126 C127 170.58(19) . . ?
C127 C126 Cu4 124.60(13) . . ?
C128 C127 C126 121.73(17) . . ?
C128 C127 C132 119.19(18) . . ?
C132 C127 C126 119.08(17) . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.07(19) . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 119.8 . . ?
C130 C129 C128 120.4(2) . . ?
C130 C129 H129 119.8 . . ?
C129 C130 H130 120.1 . . ?
C129 C130 C131 119.8(2) . . ?
C131 C130 H130 120.1 . . ?
C130 C131 H131 119.8 . . ?
C130 C131 C132 120.31(19) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 H132 119.9 . . ?
C131 C132 C127 120.22(19) . . ?
C131 C132 H132 119.9 . . ?
Al2 C133 Cu3 89.17(7) . . ?
C134 C133 Cu3 79.96(12) . . ?
C134 C133 Al2 165.17(16) . . ?
C133 C134 Cu3 68.76(12) . . ?
C133 C134 C137 174.39(19) . . ?
C137 C134 Cu3 115.43(12) . . ?
Al2 C135 Cu3 91.77(7) . . ?
C136 C135 Cu3 74.95(12) . . ?
C136 C135 Al2 165.43(16) . . ?
C135 C136 Cu3 71.12(12) . . ?
C135 C136 C143 162.6(2) . . ?
C143 C136 Cu3 126.06(14) . . ?
C138 C137 C134 119.31(17) . . ?
C138 C137 C142 119.37(18) . . ?
C142 C137 C134 121.16(17) . . ?
C137 C138 H138 120.0 . . ?
C139 C138 C137 120.0(2) . . ?
C139 C138 H138 120.0 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.2(2) . . ?
C140 C139 H139 119.9 . . ?
C139 C140 H140 120.0 . . ?
C141 C140 C139 120.0(2) . . ?
C141 C140 H140 120.0 . . ?
C140 C141 H141 119.9 . . ?
C140 C141 C142 120.3(2) . . ?
C142 C141 H141 119.9 . . ?
C137 C142 H142 120.0 . . ?
C141 C142 C137 120.05(19) . . ?
C141 C142 H142 120.0 . . ?
C144 C143 C136 121.56(18) . . ?
C148 C143 C136 119.30(18) . . ?
C148 C143 C144 119.07(19) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0(2) . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 119.8 . . ?
C146 C145 C144 120.3(2) . . ?
C146 C145 H145 119.8 . . ?
C145 C146 H146 119.9 . . ?
C147 C146 C145 120.1(2) . . ?
C147 C146 H146 119.9 . . ?
C146 C147 H147 120.0 . . ?
C146 C147 C148 120.0(2) . . ?
C148 C147 H147 120.0 . . ?
C143 C148 H148 119.8 . . ?
C147 C148 C143 120.4(2) . . ?
C147 C148 H148 119.8 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
C1T C2T H2TA 109.3 . . ?
C1T C2T H2TB 109.3 . . ?
H2TA C2T H2TB 107.9 . . ?
C3T C2T C1T 111.7(5) . . ?
C3T C2T H2TA 109.3 . . ?
C3T C2T H2TB 109.3 . . ?
C2T C3T H3TA 108.0 . . ?
C2T C3T H3TB 108.0 . . ?
H3TA C3T H3TB 107.3 . . ?
C4T C3T C2T 117.1(5) . . ?
C4T C3T H3TA 108.0 . . ?
C4T C3T H3TB 108.0 . . ?
C3T C4T H4TA 107.8 . . ?
C3T C4T H4TB 107.8 . . ?
C3T C4T C5T 117.9(5) . . ?
H4TA C4T H4TB 107.2 . . ?
C5T C4T H4TA 107.8 . . ?
C5T C4T H4TB 107.8 . . ?
C4T C5T H5TA 108.5 . . ?
C4T C5T H5TB 108.5 . . ?
C4T C5T C6T 115.2(5) . . ?
H5TA C5T H5TB 107.5 . . ?
C6T C5T H5TA 108.5 . . ?
C6T C5T H5TB 108.5 . . ?
C5T C6T H6TA 109.5 . . ?
C5T C6T H6TB 109.5 . . ?
C5T C6T H6TC 109.5 . . ?
H6TA C6T H6TB 109.5 . . ?
H6TA C6T H6TC 109.5 . . ?
H6TB C6T H6TC 109.5 . . ?
H1TD C1TA H1TE 109.5 . . ?
H1TD C1TA H1TF 109.5 . . ?
H1TE C1TA H1TF 109.5 . . ?
C2TA C1TA H1TD 109.5 . . ?
C2TA C1TA H1TE 109.5 . . ?
C2TA C1TA H1TF 109.5 . . ?
C1TA C2TA H2TC 109.5 . . ?
C1TA C2TA H2TD 109.5 . . ?
C1TA C2TA C3TA 110.9(6) . . ?
H2TC C2TA H2TD 108.0 . . ?
C3TA C2TA H2TC 109.5 . . ?
C3TA C2TA H2TD 109.5 . . ?
C2TA C3TA H3TC 109.7 . . ?
C2TA C3TA H3TD 109.7 . . ?
H3TC C3TA H3TD 108.2 . . ?
C4TA C3TA C2TA 109.9(6) . . ?
C4TA C3TA H3TC 109.7 . . ?
C4TA C3TA H3TD 109.7 . . ?
C3TA C4TA H4TC 109.5 . . ?
C3TA C4TA H4TD 109.5 . . ?
H4TC C4TA H4TD 108.0 . . ?
C5TA C4TA C3TA 110.9(6) . . ?
C5TA C4TA H4TC 109.5 . . ?
C5TA C4TA H4TD 109.5 . . ?
C4TA C5TA H5TC 109.2 . . ?
C4TA C5TA H5TD 109.2 . . ?
C4TA C5TA C6TA 112.2(7) . . ?
H5TC C5TA H5TD 107.9 . . ?
C6TA C5TA H5TC 109.2 . . ?
C6TA C5TA H5TD 109.2 . . ?
C5TA C6TA H6TD 109.5 . . ?
C5TA C6TA H6TE 109.5 . . ?
C5TA C6TA H6TF 109.5 . . ?
H6TD C6TA H6TE 109.5 . . ?
H6TD C6TA H6TF 109.5 . . ?
H6TE C6TA H6TF 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
C2SA C1SA H1SA 109.5 . . ?
C2SA C1SA H1SB 109.5 . . ?
C2SA C1SA H1SC 109.5 . . ?
C1SA C2SA H2SA 111.8 . . ?
C1SA C2SA H2SB 111.8 . . ?
H2SA C2SA H2SB 109.5 . . ?
C3SA C2SA C1SA 100.0(7) . . ?
C3SA C2SA H2SA 111.8 . . ?
C3SA C2SA H2SB 111.8 . . ?
C2SA C3SA H3SA 109.0 . . ?
C2SA C3SA H3SB 109.0 . . ?
C2SA C3SA C4SA 112.8(6) . . ?
H3SA C3SA H3SB 107.8 . . ?
C4SA C3SA H3SA 109.0 . . ?
C4SA C3SA H3SB 109.0 . . ?
C3SA C4SA H4SA 106.7 . . ?
C3SA C4SA H4SB 106.7 . . ?
H4SA C4SA H4SB 106.6 . . ?
C5SA C4SA C3SA 122.5(8) . . ?
C5SA C4SA H4SA 106.7 . . ?
C5SA C4SA H4SB 106.7 . . ?
C4SA C5SA H5SA 105.6 . . ?
C4SA C5SA H5SB 105.6 . . ?
H5SA C5SA H5SB 106.1 . . ?
C6SA C5SA C4SA 126.8(9) . . ?
C6SA C5SA H5SA 105.6 . . ?
C6SA C5SA H5SB 105.6 . . ?
C5SA C6SA H6SA 109.5 . . ?
C5SA C6SA H6SC 109.5 . . ?
C5SA C6SA H6SB 109.5 . . ?
H6SA C6SA H6SC 109.5 . . ?
H6SA C6SA H6SB 109.5 . . ?
H6SC C6SA H6SB 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
C2S C1S H1SD 109.5 . . ?
C2S C1S H1SE 109.5 . . ?
C2S C1S H1SF 109.5 . . ?
C1S C2S H2SD 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SD C2S H2SC 108.1 . . ?
C3S C2S C1S 110.9(4) . . ?
C3S C2S H2SD 109.5 . . ?
C3S C2S H2SC 109.5 . . ?
C2S C3S H3SC 108.9 . . ?
C2S C3S H3SD 108.9 . . ?
H3SC C3S H3SD 107.7 . . ?
C4S C3S C2S 113.2(4) . . ?
C4S C3S H3SC 108.9 . . ?
C4S C3S H3SD 108.9 . . ?
C3S C4S H4SC 109.4 . . ?
C3S C4S H4SD 109.4 . . ?
C3S C4S C5S 111.3(5) . . ?
H4SC C4S H4SD 108.0 . . ?
C5S C4S H4SC 109.4 . . ?
C5S C4S H4SD 109.4 . . ?
C4S C5S H5SC 108.6 . . ?
C4S C5S H5SD 108.6 . . ?
H5SC C5S H5SD 107.6 . . ?
C6S C5S C4S 114.6(6) . . ?
C6S C5S H5SC 108.6 . . ?
C6S C5S H5SD 108.6 . . ?
C5S C6S H6SD 109.5 . . ?
C5S C6S H6SE 109.5 . . ?
C5S C6S H6SF 109.5 . . ?
H6SD C6S H6SE 109.5 . . ?
H6SD C6S H6SF 109.5 . . ?
H6SE C6S H6SF 109.5 . . ?

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
Cu1 Al1 N1 Si1 149.96(7) . . . . ?
Cu1 Al1 N1 C1 -20.63(15) . . . . ?
Cu1 Al1 N2 Si2 147.36(8) . . . . ?
Cu1 Al1 N2 C19 -28.51(14) . . . . ?
Cu1 C60 C63 C64 82.7(2) . . . . ?
Cu1 C60 C63 C68 -96.0(2) . . . . ?
Cu1 C61 C62 C69 -169.0(6) . . . . ?
Cu1 C62 C69 C70 157.35(14) . . . . ?
Cu1 C62 C69 C74 -27.0(3) . . . . ?
Cu2 C31 C32 C33 72.0(2) . . . . ?
Cu2 C31 C32 C34 -47.5(2) . . . . ?
Cu2 C31 C32 C35 -168.84(15) . . . . ?
Si1 N1 C1 C2 -93.28(17) . . . . ?
Si1 N1 C1 C6 86.26(18) . . . . ?
Si1 C15 C16 Si2 68.59(18) . . . . ?
Si2 N2 C19 C20 -92.07(18) . . . . ?
Si2 N2 C19 C24 87.47(18) . . . . ?
Al1 N1 C1 C2 78.03(18) . . . . ?
Al1 N1 C1 C6 -102.44(17) . . . . ?
Al1 N2 C19 C20 84.14(18) . . . . ?
Al1 N2 C19 C24 -96.31(18) . . . . ?
Al1 C59 C60 Cu1 -48.8(6) . . . . ?
Al1 C61 C62 Cu1 18.8(7) . . . . ?
Al1 C61 C62 C69 -150.2(5) . . . . ?
N1 Si1 C15 C16 -71.15(17) . . . . ?
N1 Al1 N2 Si2 -31.19(13) . . . . ?
N1 Al1 N2 C19 152.94(12) . . . . ?
N1 C1 C2 C3 -178.88(16) . . . . ?
N1 C1 C2 C7 3.1(3) . . . . ?
N1 C1 C6 C5 177.74(16) . . . . ?
N1 C1 C6 C10 -2.7(3) . . . . ?
N2 Si2 C16 C15 -70.86(16) . . . . ?
N2 Al1 N1 Si1 -31.63(12) . . . . ?
N2 Al1 N1 C1 157.78(12) . . . . ?
N2 C19 C20 C21 -179.86(17) . . . . ?
N2 C19 C20 C25 1.2(3) . . . . ?
N2 C19 C24 C23 178.93(17) . . . . ?
N2 C19 C24 C28 -0.6(3) . . . . ?
N3 C31 C32 C33 -107.06(19) . . . . ?
N3 C31 C32 C34 133.40(18) . . . . ?
N3 C31 C32 C35 12.1(2) . . . . ?
N3 C39 C40 C41 177.98(19) . . . . ?
N3 C39 C40 C45 -9.1(3) . . . . ?
N3 C39 C44 C43 -179.20(19) . . . . ?
N3 C39 C44 C48 5.2(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C7 C8 -130.06(19) . . . . ?
C1 C2 C7 C9 106.7(2) . . . . ?
C1 C6 C10 C11 108.6(2) . . . . ?
C1 C6 C10 C12 -128.36(19) . . . . ?
C2 C1 C6 C5 -2.7(3) . . . . ?
C2 C1 C6 C10 176.83(16) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C2 C7 C8 51.9(2) . . . . ?
C3 C2 C7 C9 -71.3(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 2.0(3) . . . . ?
C4 C5 C6 C10 -177.59(18) . . . . ?
C5 C6 C10 C11 -71.8(2) . . . . ?
C5 C6 C10 C12 51.2(2) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C6 C1 C2 C7 -176.44(16) . . . . ?
C7 C2 C3 C4 178.48(19) . . . . ?
C13 Si1 N1 Al1 -56.45(13) . . . . ?
C13 Si1 N1 C1 114.11(14) . . . . ?
C13 Si1 C15 C16 53.99(17) . . . . ?
C14 Si1 N1 Al1 -175.61(10) . . . . ?
C14 Si1 N1 C1 -5.05(15) . . . . ?
C14 Si1 C15 C16 167.83(15) . . . . ?
C15 Si1 N1 Al1 66.56(12) . . . . ?
C15 Si1 N1 C1 -122.89(13) . . . . ?
C16 Si2 N2 Al1 66.83(13) . . . . ?
C16 Si2 N2 C19 -117.28(14) . . . . ?
C17 Si2 N2 Al1 -175.11(10) . . . . ?
C17 Si2 N2 C19 0.77(16) . . . . ?
C17 Si2 C16 C15 167.43(14) . . . . ?
C18 Si2 N2 Al1 -53.82(13) . . . . ?
C18 Si2 N2 C19 122.07(14) . . . . ?
C18 Si2 C16 C15 50.92(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C19 C20 C25 C26 107.4(2) . . . . ?
C19 C20 C25 C27 -130.52(19) . . . . ?
C19 C24 C28 C29 -117.9(2) . . . . ?
C19 C24 C28 C30 117.9(2) . . . . ?
C20 C19 C24 C23 -1.5(3) . . . . ?
C20 C19 C24 C28 178.95(17) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 C26 -71.6(2) . . . . ?
C21 C20 C25 C27 50.5(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C22 C23 C24 C28 -179.3(2) . . . . ?
C23 C24 C28 C29 62.6(2) . . . . ?
C23 C24 C28 C30 -61.6(2) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
C24 C19 C20 C25 -178.38(17) . . . . ?
C25 C20 C21 C22 179.8(2) . . . . ?
C31 N3 C36 C35 -6.7(2) . . . . ?
C31 N3 C36 C37 113.8(2) . . . . ?
C31 N3 C36 C38 -125.2(2) . . . . ?
C31 N3 C39 C40 95.5(2) . . . . ?
C31 N3 C39 C44 -82.7(2) . . . . ?
C31 C32 C35 C36 -16.1(2) . . . . ?
C32 C35 C36 N3 13.6(2) . . . . ?
C32 C35 C36 C37 -104.4(2) . . . . ?
C32 C35 C36 C38 130.8(2) . . . . ?
C33 C32 C35 C36 100.0(2) . . . . ?
C34 C32 C35 C36 -136.0(2) . . . . ?
C36 N3 C31 Cu2 177.47(14) . . . . ?
C36 N3 C31 C32 -3.4(2) . . . . ?
C36 N3 C39 C40 -88.3(2) . . . . ?
C36 N3 C39 C44 93.6(2) . . . . ?
C39 N3 C31 Cu2 -6.1(3) . . . . ?
C39 N3 C31 C32 173.00(17) . . . . ?
C39 N3 C36 C35 176.83(18) . . . . ?
C39 N3 C36 C37 -62.7(2) . . . . ?
C39 N3 C36 C38 58.4(3) . . . . ?
C39 C40 C41 C42 2.2(4) . . . . ?
C39 C40 C45 C46 -104.9(3) . . . . ?
C39 C40 C45 C47 131.3(3) . . . . ?
C39 C44 C48 C49 -130.2(2) . . . . ?
C39 C44 C48 C50 106.1(2) . . . . ?
C40 C39 C44 C43 2.7(3) . . . . ?
C40 C39 C44 C48 -172.9(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C40 C45 C46 68.0(3) . . . . ?
C41 C40 C45 C47 -55.8(3) . . . . ?
C41 C42 C43 C44 -2.0(4) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C42 C43 C44 C48 176.1(2) . . . . ?
C43 C44 C48 C49 54.3(3) . . . . ?
C43 C44 C48 C50 -69.4(3) . . . . ?
C44 C39 C40 C41 -3.9(3) . . . . ?
C44 C39 C40 C45 169.0(2) . . . . ?
C45 C40 C41 C42 -171.1(2) . . . . ?
C52 C53 C54 C55 -176.4(2) . . . . ?
C52 C53 C58 C57 176.2(3) . . . . ?
C53 C54 C55 C56 -0.4(4) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
C54 C55 C56 C57 -0.1(5) . . . . ?
C55 C56 C57 C58 -0.1(6) . . . . ?
C56 C57 C58 C53 0.7(5) . . . . ?
C58 C53 C54 C55 1.1(4) . . . . ?
C59 Al1 N1 Si1 93.08(11) . . . . ?
C59 Al1 N1 C1 -77.52(14) . . . . ?
C59 Al1 N2 Si2 -164.26(10) . . . . ?
C59 Al1 N2 C19 19.87(14) . . . . ?
C60 C63 C64 C65 -177.6(2) . . . . ?
C60 C63 C68 C67 177.2(2) . . . . ?
C61 Al1 N1 Si1 -163.70(9) . . . . ?
C61 Al1 N1 C1 25.71(14) . . . . ?
C61 Al1 N2 Si2 95.80(11) . . . . ?
C61 Al1 N2 C19 -80.07(14) . . . . ?
C61 C62 C69 C70 -35.8(6) . . . . ?
C61 C62 C69 C74 139.9(5) . . . . ?
C62 C69 C70 C71 173.87(18) . . . . ?
C62 C69 C74 C73 -174.91(18) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C63 C68 C67 -1.5(3) . . . . ?
C64 C65 C66 C67 -1.0(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C66 C67 C68 C63 0.6(4) . . . . ?
C68 C63 C64 C65 1.1(4) . . . . ?
C69 C70 C71 C72 1.7(3) . . . . ?
C70 C69 C74 C73 0.7(3) . . . . ?
C70 C71 C72 C73 -0.2(3) . . . . ?
C71 C72 C73 C74 -1.0(3) . . . . ?
C72 C73 C74 C69 0.7(3) . . . . ?
C74 C69 C70 C71 -1.9(3) . . . . ?
Cu3 Al2 N4 Si3 -144.06(8) . . . . ?
Cu3 Al2 N4 C75 31.80(14) . . . . ?
Cu3 Al2 N5 Si4 -153.45(7) . . . . ?
Cu3 Al2 N5 C93 19.65(15) . . . . ?
Cu3 C134 C137 C138 -87.62(19) . . . . ?
Cu3 C134 C137 C142 87.63(19) . . . . ?
Cu3 C135 C136 C143 170.5(6) . . . . ?
Cu3 C136 C143 C144 26.8(3) . . . . ?
Cu3 C136 C143 C148 -156.24(15) . . . . ?
Cu4 C105 C106 C107 45.7(3) . . . . ?
Cu4 C105 C106 C108 -73.1(2) . . . . ?
Cu4 C105 C106 C109 166.74(17) . . . . ?
Cu4 C126 C127 C128 54.8(2) . . . . ?
Cu4 C126 C127 C132 -124.86(17) . . . . ?
Si3 N4 C75 C76 -86.07(18) . . . . ?
Si3 N4 C75 C80 92.56(18) . . . . ?
Si3 C89 C90 Si4 -68.7(2) . . . . ?
Si4 N5 C93 C94 -87.61(19) . . . . ?
Si4 N5 C93 C98 92.36(18) . . . . ?
Al2 N4 C75 C76 97.75(17) . . . . ?
Al2 N4 C75 C80 -83.63(18) . . . . ?
Al2 N5 C93 C94 98.74(17) . . . . ?
Al2 N5 C93 C98 -81.29(18) . . . . ?
Al2 C133 C134 Cu3 43.4(6) . . . . ?
Al2 C135 C136 Cu3 -24.8(6) . . . . ?
Al2 C135 C136 C143 145.7(5) . . . . ?
N4 Si3 C89 C90 71.20(17) . . . . ?
N4 Al2 N5 Si4 27.99(13) . . . . ?
N4 Al2 N5 C93 -158.91(12) . . . . ?
N4 C75 C76 C77 178.62(16) . . . . ?
N4 C75 C76 C81 -2.2(3) . . . . ?
N4 C75 C80 C79 -178.67(16) . . . . ?
N4 C75 C80 C84 1.2(3) . . . . ?
N5 Si4 C90 C89 70.06(18) . . . . ?
N5 Al2 N4 Si3 34.58(13) . . . . ?
N5 Al2 N4 C75 -149.55(12) . . . . ?
N5 C93 C94 C95 -176.96(17) . . . . ?
N5 C93 C94 C99 3.1(3) . . . . ?
N5 C93 C98 C97 178.01(17) . . . . ?
N5 C93 C98 C102 -3.8(3) . . . . ?
N6 C105 C106 C107 -132.4(2) . . . . ?
N6 C105 C106 C108 108.8(2) . . . . ?
N6 C105 C106 C109 -11.4(2) . . . . ?
N6 C113 C114 C115 173.75(17) . . . . ?
N6 C113 C114 C119 -10.9(3) . . . . ?
N6 C113 C118 C117 -173.78(17) . . . . ?
N6 C113 C118 C122 12.4(3) . . . . ?
C75 C76 C77 C78 0.2(3) . . . . ?
C75 C76 C81 C82 -114.8(2) . . . . ?
C75 C76 C81 C83 120.9(2) . . . . ?
C75 C80 C84 C85 128.48(19) . . . . ?
C75 C80 C84 C86 -109.0(2) . . . . ?
C76 C75 C80 C79 0.0(3) . . . . ?
C76 C75 C80 C84 179.85(16) . . . . ?
C76 C77 C78 C79 -0.4(3) . . . . ?
C77 C76 C81 C82 64.4(2) . . . . ?
C77 C76 C81 C83 -59.9(2) . . . . ?
C77 C78 C79 C80 0.3(3) . . . . ?
C78 C79 C80 C75 -0.1(3) . . . . ?
C78 C79 C80 C84 180.00(18) . . . . ?
C79 C80 C84 C85 -51.7(2) . . . . ?
C79 C80 C84 C86 70.9(2) . . . . ?
C80 C75 C76 C77 0.0(3) . . . . ?
C80 C75 C76 C81 179.15(17) . . . . ?
C81 C76 C77 C78 -178.99(18) . . . . ?
C87 Si3 N4 Al2 172.65(11) . . . . ?
C87 Si3 N4 C75 -3.29(16) . . . . ?
C87 Si3 C89 C90 -166.77(15) . . . . ?
C88 Si3 N4 Al2 51.51(13) . . . . ?
C88 Si3 N4 C75 -124.44(14) . . . . ?
C88 Si3 C89 C90 -50.45(17) . . . . ?
C89 Si3 N4 Al2 -68.78(13) . . . . ?
C89 Si3 N4 C75 115.27(13) . . . . ?
C90 Si4 N5 Al2 -63.32(13) . . . . ?
C90 Si4 N5 C93 123.74(14) . . . . ?
C91 Si4 N5 Al2 59.48(13) . . . . ?
C91 Si4 N5 C93 -113.46(14) . . . . ?
C91 Si4 C90 C89 -55.17(18) . . . . ?
C92 Si4 N5 Al2 178.72(11) . . . . ?
C92 Si4 N5 C93 5.78(16) . . . . ?
C92 Si4 C90 C89 -168.73(16) . . . . ?
C93 C94 C95 C96 -1.9(3) . . . . ?
C93 C94 C99 C100 -111.7(2) . . . . ?
C93 C94 C99 C101 125.0(2) . . . . ?
C93 C98 C102 C103 130.98(19) . . . . ?
C93 C98 C102 C104 -105.9(2) . . . . ?
C94 C93 C98 C97 -2.0(3) . . . . ?
C94 C93 C98 C102 176.16(17) . . . . ?
C94 C95 C96 C97 -0.3(3) . . . . ?
C95 C94 C99 C100 68.3(2) . . . . ?
C95 C94 C99 C101 -55.0(3) . . . . ?
C95 C96 C97 C98 1.4(3) . . . . ?
C96 C97 C98 C93 -0.2(3) . . . . ?
C96 C97 C98 C102 -178.47(19) . . . . ?
C97 C98 C102 C103 -50.8(2) . . . . ?
C97 C98 C102 C104 72.3(2) . . . . ?
C98 C93 C94 C95 3.1(3) . . . . ?
C98 C93 C94 C99 -176.91(17) . . . . ?
C99 C94 C95 C96 178.05(19) . . . . ?
C105 N6 C110 C109 5.8(2) . . . . ?
C105 N6 C110 C111 123.5(2) . . . . ?
C105 N6 C110 C112 -115.7(2) . . . . ?
C105 N6 C113 C114 88.9(2) . . . . ?
C105 N6 C113 C118 -91.5(2) . . . . ?
C105 C106 C109 C110 14.9(3) . . . . ?
C106 C109 C110 N6 -12.4(2) . . . . ?
C106 C109 C110 C111 -129.2(2) . . . . ?
C106 C109 C110 C112 105.9(2) . . . . ?
C107 C106 C109 C110 134.4(2) . . . . ?
C108 C106 C109 C110 -101.2(2) . . . . ?
C110 N6 C105 Cu4 -174.56(14) . . . . ?
C110 N6 C105 C106 3.6(2) . . . . ?
C110 N6 C113 C114 -90.7(2) . . . . ?
C110 N6 C113 C118 88.9(2) . . . . ?
C113 N6 C105 Cu4 5.8(3) . . . . ?
C113 N6 C105 C106 -176.02(16) . . . . ?
C113 N6 C110 C109 -174.64(18) . . . . ?
C113 N6 C110 C111 -56.9(3) . . . . ?
C113 N6 C110 C112 63.9(3) . . . . ?
C113 C114 C115 C116 1.0(3) . . . . ?
C113 C114 C119 C120 136.5(2) . . . . ?
C113 C114 C119 C121 -100.1(2) . . . . ?
C113 C118 C122 C123 -133.0(2) . . . . ?
C113 C118 C122 C124 104.3(2) . . . . ?
C114 C113 C118 C117 5.8(3) . . . . ?
C114 C113 C118 C122 -168.00(18) . . . . ?
C114 C115 C116 C117 3.7(3) . . . . ?
C115 C114 C119 C120 -48.3(3) . . . . ?
C115 C114 C119 C121 75.1(3) . . . . ?
C115 C116 C117 C118 -3.7(3) . . . . ?
C116 C117 C118 C113 -0.9(3) . . . . ?
C116 C117 C118 C122 173.15(19) . . . . ?
C117 C118 C122 C123 53.3(3) . . . . ?
C117 C118 C122 C124 -69.3(2) . . . . ?
C118 C113 C114 C115 -5.8(3) . . . . ?
C118 C113 C114 C119 169.49(18) . . . . ?
C119 C114 C115 C116 -174.5(2) . . . . ?
C125 Cu4 C105 N6 135.2(4) . . . . ?
C125 Cu4 C105 C106 -42.7(5) . . . . ?
C126 Cu4 C105 N6 -25.3(3) . . . . ?
C126 Cu4 C105 C106 156.89(17) . . . . ?
C126 C127 C128 C129 -179.23(19) . . . . ?
C126 C127 C132 C131 179.55(18) . . . . ?
C127 C128 C129 C130 0.0(3) . . . . ?
C128 C127 C132 C131 -0.1(3) . . . . ?
C128 C129 C130 C131 -0.8(4) . . . . ?
C129 C130 C131 C132 1.1(3) . . . . ?
C130 C131 C132 C127 -0.7(3) . . . . ?
C132 C127 C128 C129 0.4(3) . . . . ?
C133 Al2 N4 Si3 166.10(10) . . . . ?
C133 Al2 N4 C75 -18.04(14) . . . . ?
C133 Al2 N5 Si4 -96.42(12) . . . . ?
C133 Al2 N5 C93 76.67(14) . . . . ?
C134 C137 C138 C139 172.7(2) . . . . ?
C134 C137 C142 C141 -172.65(19) . . . . ?
C135 Al2 N4 Si3 -92.72(11) . . . . ?
C135 Al2 N4 C75 83.14(14) . . . . ?
C135 Al2 N5 Si4 159.08(10) . . . . ?
C135 Al2 N5 C93 -27.83(14) . . . . ?
C135 C136 C143 C144 -142.1(6) . . . . ?
C135 C136 C143 C148 34.9(7) . . . . ?
C136 C143 C144 C145 176.2(2) . . . . ?
C136 C143 C148 C147 -176.19(19) . . . . ?
C137 C138 C139 C140 0.5(4) . . . . ?
C138 C137 C142 C141 2.6(3) . . . . ?
C138 C139 C140 C141 1.7(4) . . . . ?
C139 C140 C141 C142 -1.8(4) . . . . ?
C140 C141 C142 C137 -0.4(3) . . . . ?
C142 C137 C138 C139 -2.6(3) . . . . ?
C143 C144 C145 C146 0.5(3) . . . . ?
C144 C143 C148 C147 0.9(3) . . . . ?
C144 C145 C146 C147 -0.2(4) . . . . ?
C145 C146 C147 C148 0.3(4) . . . . ?
C146 C147 C148 C143 -0.6(3) . . . . ?
C148 C143 C144 C145 -0.8(3) . . . . ?
C1T C2T C3T C4T 68.3(7) . . . . ?
C2T C3T C4T C5T 59.4(9) . . . . ?
C3T C4T C5T C6T 177.5(6) . . . . ?
C1TA C2TA C3TA C4TA 179.8(17) . . . . ?
C2TA C3TA C4TA C5TA -177.5(15) . . . . ?
C3TA C4TA C5TA C6TA -64(3) . . . . ?
C1SA C2SA C3SA C4SA 178.9(6) . . . . ?
C2SA C3SA C4SA C5SA -173.7(10) . . . . ?
C3SA C4SA C5SA C6SA 177.1(6) . . . . ?
C1S C2S C3S C4S -178.6(5) . . . . ?
C2S C3S C4S C5S 174.9(6) . . . . ?
C3S C4S C5S C6S -178.2(6) . . . . ?

####################################################################### 
# 
# 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_s21msh63
_database_code_depnum_ccdc_archive 'CCDC 2234316'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H80 Al Cu N4 Si2'
_chemical_formula_sum            'C57 H80 Al Cu N4 Si2'
_chemical_formula_weight         967.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.8885(2)
_cell_length_b                   13.87280(10)
_cell_length_c                   19.6118(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.3470(10)
_cell_angle_gamma                90
_cell_volume                     5572.06(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15236
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6940
_cell_measurement_theta_min      4.6970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.981
_diffrn_reflns_theta_min         3.849
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7987
_reflns_number_total             8301
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8301
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.3216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(3)
 0.17(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C32(H32), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.50766(2) 0.31450(3) 0.53679(2) 0.03719(11) Uani 1 1 d . . . . .
Si1 Si 0.45187(4) 0.02439(7) 0.31835(4) 0.04185(19) Uani 1 1 d . . . . .
Si2 Si 0.59474(5) -0.06383(6) 0.46314(4) 0.03992(18) Uani 1 1 d . . . . .
Al1 Al 0.50935(4) 0.13141(5) 0.46009(4) 0.02934(16) Uani 1 1 d . . . . .
N1 N 0.44223(12) 0.08296(19) 0.39426(13) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.58438(12) 0.05793(17) 0.47820(12) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.58135(14) 0.46773(19) 0.62468(14) 0.0398(5) Uani 1 1 d . . . . .
N4 N 0.47983(15) 0.50468(19) 0.59549(14) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.37652(15) 0.0978(3) 0.40365(17) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.3470(2) 0.0276(4) 0.4396(2) 0.0603(10) Uani 1 1 d . . . . .
C3 C 0.2812(2) 0.0400(5) 0.4439(3) 0.0821(16) Uani 1 1 d . . . . .
H3 H 0.2608 -0.0066 0.4680 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2456(2) 0.1175(6) 0.4142(3) 0.0840(17) Uani 1 1 d . . . . .
H4 H 0.2004 0.1221 0.4154 0.101 Uiso 1 1 calc R U . . .
C5 C 0.2754(2) 0.1883(4) 0.3828(2) 0.0669(12) Uani 1 1 d . . . . .
H5 H 0.2512 0.2438 0.3648 0.080 Uiso 1 1 calc R U . . .
C6 C 0.34082(17) 0.1800(3) 0.37691(18) 0.0506(8) Uani 1 1 d . . . . .
C7 C 0.3842(3) -0.0587(4) 0.4735(3) 0.0751(14) Uani 1 1 d . . . . .
H7 H 0.4310 -0.0490 0.4709 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3617(4) -0.1505(5) 0.4335(5) 0.110(3) Uani 1 1 d . . . . .
H8A H 0.3889 -0.2047 0.4542 0.165 Uiso 1 1 calc R U . . .
H8B H 0.3656 -0.1427 0.3849 0.165 Uiso 1 1 calc R U . . .
H8C H 0.3160 -0.1633 0.4358 0.165 Uiso 1 1 calc R U . . .
C9 C 0.3812(3) -0.0674(5) 0.5504(4) 0.094(2) Uani 1 1 d . . . . .
H9A H 0.3358 -0.0769 0.5552 0.141 Uiso 1 1 calc R U . . .
H9B H 0.3983 -0.0083 0.5747 0.141 Uiso 1 1 calc R U . . .
H9C H 0.4075 -0.1225 0.5707 0.141 Uiso 1 1 calc R U . . .
C10 C 0.37119(18) 0.2630(3) 0.3441(2) 0.0521(8) Uani 1 1 d . . . . .
H10 H 0.4185 0.2478 0.3474 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3669(2) 0.3572(4) 0.3829(3) 0.0739(13) Uani 1 1 d . . . . .
H11A H 0.3213 0.3780 0.3758 0.111 Uiso 1 1 calc R U . . .
H11B H 0.3929 0.4067 0.3651 0.111 Uiso 1 1 calc R U . . .
H11C H 0.3839 0.3474 0.4326 0.111 Uiso 1 1 calc R U . . .
C12 C 0.3407(3) 0.2745(5) 0.2672(3) 0.0828(16) Uani 1 1 d . . . . .
H12A H 0.3473 0.2153 0.2423 0.124 Uiso 1 1 calc R U . . .
H12B H 0.3613 0.3287 0.2479 0.124 Uiso 1 1 calc R U . . .
H12C H 0.2938 0.2868 0.2622 0.124 Uiso 1 1 calc R U . . .
C13 C 0.3707(2) -0.0047(4) 0.2620(2) 0.0653(11) Uani 1 1 d . . . . .
H13A H 0.3466 -0.0487 0.2869 0.098 Uiso 1 1 calc R U . . .
H13B H 0.3775 -0.0354 0.2190 0.098 Uiso 1 1 calc R U . . .
H13C H 0.3456 0.0548 0.2507 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4980(2) 0.1025(3) 0.26623(18) 0.0520(8) Uani 1 1 d . . . . .
H14A H 0.4745 0.1633 0.2547 0.078 Uiso 1 1 calc R U . . .
H14B H 0.5020 0.0690 0.2233 0.078 Uiso 1 1 calc R U . . .
H14C H 0.5417 0.1159 0.2936 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4968(2) -0.0940(3) 0.3347(2) 0.0512(8) Uani 1 1 d . . . . .
H15A H 0.4736 -0.1335 0.3643 0.061 Uiso 1 1 calc R U . . .
H15B H 0.4921 -0.1275 0.2895 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5690(2) -0.0952(2) 0.36833(18) 0.0472(7) Uani 1 1 d . . . . .
H16A H 0.5917 -0.0503 0.3418 0.057 Uiso 1 1 calc R U . . .
H16B H 0.5858 -0.1606 0.3618 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5498(2) -0.1438(2) 0.5159(2) 0.0554(9) Uani 1 1 d . . . . .
H17A H 0.5357 -0.1055 0.5522 0.083 Uiso 1 1 calc R U . . .
H17B H 0.5789 -0.1954 0.5375 0.083 Uiso 1 1 calc R U . . .
H17C H 0.5116 -0.1720 0.4854 0.083 Uiso 1 1 calc R U . . .
C18 C 0.6835(2) -0.0991(3) 0.4876(2) 0.0586(9) Uani 1 1 d . . . . .
H18A H 0.7080 -0.0678 0.4560 0.088 Uiso 1 1 calc R U . . .
H18B H 0.6875 -0.1693 0.4841 0.088 Uiso 1 1 calc R U . . .
H18C H 0.7011 -0.0787 0.5355 0.088 Uiso 1 1 calc R U . . .
C19 C 0.64122(14) 0.1093(2) 0.51255(15) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.65735(15) 0.1149(2) 0.58556(15) 0.0365(6) Uani 1 1 d . . . . .
C21 C 0.71347(17) 0.1643(3) 0.61708(17) 0.0458(7) Uani 1 1 d . . . . .
H21 H 0.7241 0.1680 0.6664 0.055 Uiso 1 1 calc R U . . .
C22 C 0.75363(16) 0.2078(3) 0.5789(2) 0.0479(7) Uani 1 1 d . . . . .
H22 H 0.7918 0.2410 0.6014 0.058 Uiso 1 1 calc R U . . .
C23 C 0.73779(16) 0.2027(3) 0.5075(2) 0.0453(7) Uani 1 1 d . . . . .
H23 H 0.7654 0.2336 0.4810 0.054 Uiso 1 1 calc R U . . .
C24 C 0.68297(15) 0.1541(2) 0.47291(17) 0.0388(6) Uani 1 1 d . . . . .
C25 C 0.61676(18) 0.0662(3) 0.63215(17) 0.0468(7) Uani 1 1 d . . . . .
H25 H 0.5750 0.0443 0.6020 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5994(2) 0.1352(4) 0.68707(19) 0.0594(10) Uani 1 1 d . . . . .
H26A H 0.6393 0.1543 0.7194 0.089 Uiso 1 1 calc R U . . .
H26B H 0.5698 0.1027 0.7128 0.089 Uiso 1 1 calc R U . . .
H26C H 0.5779 0.1926 0.6640 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6518(3) -0.0231(4) 0.6676(2) 0.0696(12) Uani 1 1 d . . . . .
H27A H 0.6631 -0.0663 0.6322 0.104 Uiso 1 1 calc R U . . .
H27B H 0.6230 -0.0569 0.6935 0.104 Uiso 1 1 calc R U . . .
H27C H 0.6917 -0.0033 0.6997 0.104 Uiso 1 1 calc R U . . .
C28 C 0.67033(17) 0.1487(4) 0.39425(19) 0.0551(10) Uani 1 1 d . . . . .
H28 H 0.6279 0.1143 0.3785 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6647(2) 0.2473(5) 0.3599(3) 0.0812(18) Uani 1 1 d . . . . .
H29A H 0.7067 0.2809 0.3719 0.122 Uiso 1 1 calc R U . . .
H29B H 0.6310 0.2851 0.3762 0.122 Uiso 1 1 calc R U . . .
H29C H 0.6527 0.2396 0.3093 0.122 Uiso 1 1 calc R U . . .
C30 C 0.7231(3) 0.0924(4) 0.3676(2) 0.0724(13) Uani 1 1 d . . . . .
H30A H 0.7139 0.0933 0.3166 0.109 Uiso 1 1 calc R U . . .
H30B H 0.7236 0.0256 0.3839 0.109 Uiso 1 1 calc R U . . .
H30C H 0.7657 0.1221 0.3850 0.109 Uiso 1 1 calc R U . . .
C31 C 0.52282(16) 0.4331(2) 0.59193(15) 0.0361(6) Uani 1 1 d . . . . .
C32 C 0.64176(18) 0.4099(3) 0.6307(2) 0.0501(8) Uani 1 1 d . . . . .
H32 H 0.6281 0.3451 0.6107 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6735(3) 0.3932(4) 0.7064(3) 0.0706(12) Uani 1 1 d . . . . .
H33A H 0.7100 0.3481 0.7090 0.106 Uiso 1 1 calc R U . . .
H33B H 0.6412 0.3661 0.7312 0.106 Uiso 1 1 calc R U . . .
H33C H 0.6896 0.4546 0.7278 0.106 Uiso 1 1 calc R U . . .
C34 C 0.6884(3) 0.4511(4) 0.5878(4) 0.0799(15) Uani 1 1 d . . . . .
H34A H 0.7036 0.5146 0.6060 0.120 Uiso 1 1 calc R U . . .
H34B H 0.6657 0.4574 0.5392 0.120 Uiso 1 1 calc R U . . .
H34C H 0.7258 0.4077 0.5904 0.120 Uiso 1 1 calc R U . . .
C35 C 0.5751(2) 0.5618(2) 0.64677(19) 0.0483(8) Uani 1 1 d . . . . .
C36 C 0.6297(3) 0.6218(4) 0.6865(3) 0.0761(14) Uani 1 1 d . . . . .
H36A H 0.6388 0.6019 0.7354 0.114 Uiso 1 1 calc R U . . .
H36B H 0.6170 0.6899 0.6832 0.114 Uiso 1 1 calc R U . . .
H36C H 0.6689 0.6127 0.6667 0.114 Uiso 1 1 calc R U . . .
C37 C 0.5111(2) 0.5852(2) 0.62821(19) 0.0476(8) Uani 1 1 d . . . . .
C38 C 0.4790(3) 0.6780(3) 0.6409(3) 0.0682(12) Uani 1 1 d . . . . .
H38A H 0.4520 0.7009 0.5973 0.102 Uiso 1 1 calc R U . . .
H38B H 0.5125 0.7262 0.6585 0.102 Uiso 1 1 calc R U . . .
H38C H 0.4514 0.6677 0.6753 0.102 Uiso 1 1 calc R U . . .
C39 C 0.4096(2) 0.4934(3) 0.5651(2) 0.0554(9) Uani 1 1 d . . . . .
H39 H 0.4038 0.4254 0.5481 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3891(3) 0.5575(4) 0.5015(3) 0.0772(14) Uani 1 1 d . . . . .
H40A H 0.3431 0.5458 0.4810 0.116 Uiso 1 1 calc R U . . .
H40B H 0.4161 0.5428 0.4672 0.116 Uiso 1 1 calc R U . . .
H40C H 0.3950 0.6253 0.5154 0.116 Uiso 1 1 calc R U . . .
C41 C 0.3666(2) 0.5050(4) 0.6183(3) 0.0696(12) Uani 1 1 d . . . . .
H41A H 0.3634 0.5735 0.6295 0.104 Uiso 1 1 calc R U . . .
H41B H 0.3856 0.4694 0.6606 0.104 Uiso 1 1 calc R U . . .
H41C H 0.3229 0.4797 0.5992 0.104 Uiso 1 1 calc R U . . .
C42 C 0.53243(14) 0.2668(2) 0.44175(15) 0.0328(5) Uani 1 1 d . . . . .
C43 C 0.53534(15) 0.3538(2) 0.43567(16) 0.0364(6) Uani 1 1 d . . . . .
C44 C 0.47076(15) 0.1697(2) 0.54046(16) 0.0368(6) Uani 1 1 d . . . . .
C45 C 0.44299(18) 0.2114(2) 0.58009(18) 0.0449(7) Uani 1 1 d . . . . .
C46 C 0.53950(16) 0.4484(2) 0.40455(17) 0.0383(6) Uani 1 1 d . . . . .
C47 C 0.5295(2) 0.4535(2) 0.3325(2) 0.0507(8) Uani 1 1 d . . . . .
H47 H 0.5210 0.3962 0.3058 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5319(3) 0.5411(3) 0.2994(2) 0.0601(10) Uani 1 1 d . . . . .
H48 H 0.5251 0.5437 0.2501 0.072 Uiso 1 1 calc R U . . .
C49 C 0.5444(2) 0.6251(3) 0.3381(2) 0.0537(9) Uani 1 1 d . . . . .
H49 H 0.5453 0.6855 0.3155 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5552(2) 0.6203(2) 0.4087(2) 0.0543(9) Uani 1 1 d . . . . .
H50 H 0.5649 0.6776 0.4352 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5522(2) 0.5325(3) 0.44285(19) 0.0499(8) Uani 1 1 d . . . . .
H51 H 0.5589 0.5305 0.4922 0.060 Uiso 1 1 calc R U . . .
C52 C 0.39886(19) 0.2375(2) 0.62524(19) 0.0474(7) Uani 1 1 d . . . . .
C53 C 0.4228(2) 0.2680(3) 0.6928(2) 0.0576(9) Uani 1 1 d . . . . .
H53 H 0.4686 0.2738 0.7089 0.069 Uiso 1 1 calc R U . . .
C54 C 0.3809(3) 0.2901(4) 0.7373(2) 0.0720(13) Uani 1 1 d . . . . .
H54 H 0.3978 0.3106 0.7836 0.086 Uiso 1 1 calc R U . . .
C55 C 0.3140(3) 0.2820(4) 0.7135(3) 0.0772(15) Uani 1 1 d . . . . .
H55 H 0.2849 0.2951 0.7439 0.093 Uiso 1 1 calc R U . . .
C56 C 0.2900(3) 0.2552(4) 0.6464(3) 0.0739(13) Uani 1 1 d . . . . .
H56 H 0.2441 0.2533 0.6298 0.089 Uiso 1 1 calc R U . . .
C57 C 0.3317(2) 0.2305(3) 0.6022(3) 0.0651(11) Uani 1 1 d . . . . .
H57 H 0.3144 0.2088 0.5563 0.078 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
Cu1 Al1 2.9556(9) . ?
Cu1 C31 1.960(3) . ?
Cu1 C42 2.135(3) . ?
Cu1 C43 2.239(3) . ?
Cu1 C44 2.158(3) . ?
Cu1 C45 2.245(3) . ?
Si1 N1 1.742(3) . ?
Si1 C13 1.877(4) . ?
Si1 C14 1.881(4) . ?
Si1 C15 1.888(4) . ?
Si2 N2 1.736(2) . ?
Si2 C16 1.882(4) . ?
Si2 C17 1.887(4) . ?
Si2 C18 1.886(4) . ?
Al1 N1 1.836(3) . ?
Al1 N2 1.845(3) . ?
Al1 C42 1.990(3) . ?
Al1 C44 1.979(3) . ?
N1 C1 1.435(4) . ?
N2 C19 1.434(4) . ?
N3 C31 1.353(4) . ?
N3 C32 1.480(5) . ?
N3 C35 1.389(4) . ?
N4 C31 1.350(4) . ?
N4 C37 1.386(5) . ?
N4 C39 1.478(5) . ?
C1 C2 1.413(5) . ?
C1 C6 1.406(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.509(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 C10 1.517(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.521(10) . ?
C7 C9 1.525(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.524(7) . ?
C10 C12 1.524(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.407(4) . ?
C19 C24 1.420(4) . ?
C20 C21 1.394(5) . ?
C20 C25 1.521(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(5) . ?
C24 C28 1.515(5) . ?
C25 H25 1.0000 . ?
C25 C26 1.537(5) . ?
C25 C27 1.534(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.520(7) . ?
C28 C30 1.525(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.519(6) . ?
C32 C34 1.519(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.500(6) . ?
C35 C37 1.353(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.495(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.523(6) . ?
C39 C41 1.514(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.215(5) . ?
C43 C46 1.458(4) . ?
C44 C45 1.205(5) . ?
C45 C52 1.444(5) . ?
C46 C47 1.388(5) . ?
C46 C51 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.359(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(6) . ?
C52 C57 1.389(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(7) . ?
C57 H57 0.9500 . ?

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 Cu1 Al1 170.16(10) . . ?
C31 Cu1 C42 134.52(12) . . ?
C31 Cu1 C43 104.04(12) . . ?
C31 Cu1 C44 141.53(12) . . ?
C31 Cu1 C45 111.70(13) . . ?
C42 Cu1 Al1 42.29(8) . . ?
C42 Cu1 C43 32.13(12) . . ?
C42 Cu1 C44 83.70(11) . . ?
C42 Cu1 C45 113.58(12) . . ?
C43 Cu1 Al1 74.18(8) . . ?
C43 Cu1 C45 140.28(12) . . ?
C44 Cu1 Al1 42.03(8) . . ?
C44 Cu1 C43 114.34(11) . . ?
C44 Cu1 C45 31.69(13) . . ?
C45 Cu1 Al1 73.36(9) . . ?
N1 Si1 C13 111.13(18) . . ?
N1 Si1 C14 110.70(16) . . ?
N1 Si1 C15 113.42(15) . . ?
C13 Si1 C14 107.7(2) . . ?
C13 Si1 C15 105.9(2) . . ?
C14 Si1 C15 107.65(18) . . ?
N2 Si2 C16 111.88(14) . . ?
N2 Si2 C17 112.75(15) . . ?
N2 Si2 C18 111.02(17) . . ?
C16 Si2 C17 109.24(18) . . ?
C16 Si2 C18 105.44(19) . . ?
C18 Si2 C17 106.1(2) . . ?
N1 Al1 Cu1 126.05(9) . . ?
N1 Al1 N2 115.80(12) . . ?
N1 Al1 C42 113.40(12) . . ?
N1 Al1 C44 106.50(13) . . ?
N2 Al1 Cu1 118.15(8) . . ?
N2 Al1 C42 109.25(12) . . ?
N2 Al1 C44 117.32(12) . . ?
C42 Al1 Cu1 46.24(8) . . ?
C44 Al1 Cu1 46.87(9) . . ?
C44 Al1 C42 92.39(12) . . ?
Si1 N1 Al1 124.82(15) . . ?
C1 N1 Si1 116.8(2) . . ?
C1 N1 Al1 118.3(2) . . ?
Si2 N2 Al1 129.40(15) . . ?
C19 N2 Si2 116.38(19) . . ?
C19 N2 Al1 114.15(18) . . ?
C31 N3 C32 121.5(3) . . ?
C31 N3 C35 110.5(3) . . ?
C35 N3 C32 128.0(3) . . ?
C31 N4 C37 111.0(3) . . ?
C31 N4 C39 121.2(3) . . ?
C37 N4 C39 127.7(3) . . ?
C2 C1 N1 119.1(3) . . ?
C6 C1 N1 121.3(3) . . ?
C6 C1 C2 119.6(3) . . ?
C1 C2 C7 122.0(4) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C7 119.7(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C10 122.5(3) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C10 118.0(4) . . ?
C2 C7 H7 107.0 . . ?
C2 C7 C8 110.9(6) . . ?
C2 C7 C9 112.4(5) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C9 112.1(5) . . ?
C9 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 111.6(4) . . ?
C6 C10 C12 111.7(4) . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.5(4) . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.3 . . ?
Si1 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
C16 C15 Si1 120.0(2) . . ?
C16 C15 H15A 107.3 . . ?
C16 C15 H15B 107.3 . . ?
Si2 C16 H16A 107.5 . . ?
Si2 C16 H16B 107.5 . . ?
C15 C16 Si2 119.4(2) . . ?
C15 C16 H16A 107.5 . . ?
C15 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 121.0(2) . . ?
C20 C19 C24 118.9(3) . . ?
C24 C19 N2 120.1(3) . . ?
C19 C20 C25 122.5(3) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 C25 118.1(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C28 122.2(3) . . ?
C23 C24 C19 118.9(3) . . ?
C23 C24 C28 118.9(3) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.4(3) . . ?
C20 C25 C27 111.0(3) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 110.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 112.9(4) . . ?
C24 C28 C30 112.5(3) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 107.9(3) . . ?
C30 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Cu1 126.4(2) . . ?
N4 C31 Cu1 127.5(2) . . ?
N4 C31 N3 105.2(3) . . ?
N3 C32 H32 106.5 . . ?
N3 C32 C33 111.2(3) . . ?
N3 C32 C34 112.4(4) . . ?
C33 C32 H32 106.5 . . ?
C33 C32 C34 113.3(4) . . ?
C34 C32 H32 106.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 125.0(4) . . ?
C37 C35 N3 106.9(3) . . ?
C37 C35 C36 128.0(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 125.8(4) . . ?
C35 C37 N4 106.4(3) . . ?
C35 C37 C38 127.9(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 106.3 . . ?
N4 C39 C40 111.4(4) . . ?
N4 C39 C41 112.8(4) . . ?
C40 C39 H39 106.3 . . ?
C41 C39 H39 106.3 . . ?
C41 C39 C40 113.1(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 Cu1 91.47(12) . . ?
C43 C42 Cu1 78.7(2) . . ?
C43 C42 Al1 166.8(3) . . ?
C42 C43 Cu1 69.21(19) . . ?
C42 C43 C46 160.7(3) . . ?
C46 C43 Cu1 129.6(2) . . ?
Al1 C44 Cu1 91.10(12) . . ?
C45 C44 Cu1 78.2(2) . . ?
C45 C44 Al1 164.9(3) . . ?
C44 C45 Cu1 70.1(2) . . ?
C44 C45 C52 164.1(4) . . ?
C52 C45 Cu1 125.2(3) . . ?
C47 C46 C43 117.5(3) . . ?
C51 C46 C43 123.6(3) . . ?
C51 C46 C47 118.9(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(3) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C50 119.7(3) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C45 120.6(4) . . ?
C53 C52 C57 118.9(4) . . ?
C57 C52 C45 120.6(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(5) . . ?
C56 C57 H57 120.1 . . ?

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
Cu1 Al1 N1 Si1 140.84(13) . . . . ?
Cu1 Al1 N1 C1 -36.0(3) . . . . ?
Cu1 Al1 N2 Si2 159.43(13) . . . . ?
Cu1 Al1 N2 C19 -17.4(2) . . . . ?
Cu1 C42 C43 C46 -167.5(10) . . . . ?
Cu1 C43 C46 C47 -152.4(3) . . . . ?
Cu1 C43 C46 C51 27.1(5) . . . . ?
Cu1 C44 C45 C52 165.8(14) . . . . ?
Cu1 C45 C52 C53 -68.6(4) . . . . ?
Cu1 C45 C52 C57 112.8(4) . . . . ?
Si1 N1 C1 C2 91.5(4) . . . . ?
Si1 N1 C1 C6 -87.5(4) . . . . ?
Si1 C15 C16 Si2 71.2(3) . . . . ?
Si2 N2 C19 C20 -88.8(3) . . . . ?
Si2 N2 C19 C24 90.0(3) . . . . ?
Al1 N1 C1 C2 -91.4(4) . . . . ?
Al1 N1 C1 C6 89.6(3) . . . . ?
Al1 N2 C19 C20 88.5(3) . . . . ?
Al1 N2 C19 C24 -92.7(3) . . . . ?
Al1 C42 C43 Cu1 42.0(11) . . . . ?
Al1 C42 C43 C46 -125.5(11) . . . . ?
Al1 C44 C45 Cu1 -45.4(11) . . . . ?
Al1 C44 C45 C52 120.4(13) . . . . ?
N1 Si1 C15 C16 -68.4(3) . . . . ?
N1 Al1 N2 Si2 -21.2(2) . . . . ?
N1 Al1 N2 C19 161.95(18) . . . . ?
N1 C1 C2 C3 -175.4(4) . . . . ?
N1 C1 C2 C7 5.0(6) . . . . ?
N1 C1 C6 C5 175.4(4) . . . . ?
N1 C1 C6 C10 -7.1(5) . . . . ?
N2 Si2 C16 C15 -70.8(3) . . . . ?
N2 Al1 N1 Si1 -38.5(2) . . . . ?
N2 Al1 N1 C1 144.6(2) . . . . ?
N2 C19 C20 C21 179.1(3) . . . . ?
N2 C19 C20 C25 0.9(4) . . . . ?
N2 C19 C24 C23 -179.6(3) . . . . ?
N2 C19 C24 C28 -0.9(5) . . . . ?
N3 C35 C37 N4 0.3(4) . . . . ?
N3 C35 C37 C38 179.2(4) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C1 C2 C7 C8 -108.5(5) . . . . ?
C1 C2 C7 C9 125.2(5) . . . . ?
C1 C6 C10 C11 -119.9(4) . . . . ?
C1 C6 C10 C12 115.9(4) . . . . ?
C2 C1 C6 C5 -3.7(6) . . . . ?
C2 C1 C6 C10 173.8(4) . . . . ?
C2 C3 C4 C5 -3.9(10) . . . . ?
C3 C2 C7 C8 72.0(7) . . . . ?
C3 C2 C7 C9 -54.3(7) . . . . ?
C3 C4 C5 C6 3.8(9) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C10 -177.7(5) . . . . ?
C5 C6 C10 C11 57.7(5) . . . . ?
C5 C6 C10 C12 -66.6(5) . . . . ?
C6 C1 C2 C3 3.6(7) . . . . ?
C6 C1 C2 C7 -175.9(4) . . . . ?
C7 C2 C3 C4 179.7(6) . . . . ?
C13 Si1 N1 Al1 -175.4(2) . . . . ?
C13 Si1 N1 C1 1.6(3) . . . . ?
C13 Si1 C15 C16 169.4(3) . . . . ?
C14 Si1 N1 Al1 -55.7(2) . . . . ?
C14 Si1 N1 C1 121.2(3) . . . . ?
C14 Si1 C15 C16 54.4(3) . . . . ?
C15 Si1 N1 Al1 65.4(2) . . . . ?
C15 Si1 N1 C1 -117.7(3) . . . . ?
C16 Si2 N2 Al1 59.4(2) . . . . ?
C16 Si2 N2 C19 -123.8(2) . . . . ?
C17 Si2 N2 Al1 -64.2(2) . . . . ?
C17 Si2 N2 C19 112.6(2) . . . . ?
C17 Si2 C16 C15 54.8(3) . . . . ?
C18 Si2 N2 Al1 176.9(2) . . . . ?
C18 Si2 N2 C19 -6.3(3) . . . . ?
C18 Si2 C16 C15 168.4(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C19 C20 C25 C26 -129.9(3) . . . . ?
C19 C20 C25 C27 106.4(4) . . . . ?
C19 C24 C28 C29 123.2(4) . . . . ?
C19 C24 C28 C30 -114.4(4) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
C20 C19 C24 C28 177.9(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C20 C25 C26 51.9(4) . . . . ?
C21 C20 C25 C27 -71.9(5) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C22 C23 C24 C19 1.0(5) . . . . ?
C22 C23 C24 C28 -177.7(4) . . . . ?
C23 C24 C28 C29 -58.1(5) . . . . ?
C23 C24 C28 C30 64.3(5) . . . . ?
C24 C19 C20 C21 0.3(5) . . . . ?
C24 C19 C20 C25 -177.9(3) . . . . ?
C25 C20 C21 C22 178.2(3) . . . . ?
C31 N3 C32 C33 -120.2(4) . . . . ?
C31 N3 C32 C34 111.5(4) . . . . ?
C31 N3 C35 C36 178.4(4) . . . . ?
C31 N3 C35 C37 0.9(4) . . . . ?
C31 N4 C37 C35 -1.4(4) . . . . ?
C31 N4 C37 C38 179.7(4) . . . . ?
C31 N4 C39 C40 -110.7(4) . . . . ?
C31 N4 C39 C41 120.9(4) . . . . ?
C32 N3 C31 Cu1 -9.2(4) . . . . ?
C32 N3 C31 N4 -179.1(3) . . . . ?
C32 N3 C35 C36 -4.4(6) . . . . ?
C32 N3 C35 C37 178.1(3) . . . . ?
C35 N3 C31 Cu1 168.1(2) . . . . ?
C35 N3 C31 N4 -1.7(4) . . . . ?
C35 N3 C32 C33 62.9(5) . . . . ?
C35 N3 C32 C34 -65.3(5) . . . . ?
C36 C35 C37 N4 -177.1(4) . . . . ?
C36 C35 C37 C38 1.8(7) . . . . ?
C37 N4 C31 Cu1 -167.8(2) . . . . ?
C37 N4 C31 N3 1.9(4) . . . . ?
C37 N4 C39 C40 67.3(5) . . . . ?
C37 N4 C39 C41 -61.1(5) . . . . ?
C39 N4 C31 Cu1 10.5(5) . . . . ?
C39 N4 C31 N3 -179.8(3) . . . . ?
C39 N4 C37 C35 -179.6(3) . . . . ?
C39 N4 C37 C38 1.5(6) . . . . ?
C42 Al1 N1 Si1 89.0(2) . . . . ?
C42 Al1 N1 C1 -87.9(3) . . . . ?
C42 Al1 N2 Si2 -150.67(16) . . . . ?
C42 Al1 N2 C19 32.5(2) . . . . ?
C42 C43 C46 C47 12.4(12) . . . . ?
C42 C43 C46 C51 -168.1(9) . . . . ?
C43 C46 C47 C48 179.2(4) . . . . ?
C43 C46 C51 C50 -179.8(4) . . . . ?
C44 Al1 N1 Si1 -170.94(17) . . . . ?
C44 Al1 N1 C1 12.2(3) . . . . ?
C44 Al1 N2 Si2 106.03(19) . . . . ?
C44 Al1 N2 C19 -70.8(2) . . . . ?
C44 C45 C52 C53 127.8(13) . . . . ?
C44 C45 C52 C57 -50.8(15) . . . . ?
C45 C52 C53 C54 -177.8(4) . . . . ?
C45 C52 C57 C56 179.5(4) . . . . ?
C46 C47 C48 C49 0.0(7) . . . . ?
C47 C46 C51 C50 -0.3(6) . . . . ?
C47 C48 C49 C50 1.1(8) . . . . ?
C48 C49 C50 C51 -1.8(7) . . . . ?
C49 C50 C51 C46 1.4(7) . . . . ?
C51 C46 C47 C48 -0.3(6) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C53 C52 C57 C56 0.9(6) . . . . ?
C53 C54 C55 C56 -1.9(8) . . . . ?
C54 C55 C56 C57 3.6(8) . . . . ?
C55 C56 C57 C52 -3.1(8) . . . . ?
C57 C52 C53 C54 0.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(3)
2 0.17(3)
####################################################################### 
# 
# 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_s21msh91
_database_code_depnum_ccdc_archive 'CCDC 2234322'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H40 Cu N4, C52 H72 Al N2 Si2'
_chemical_formula_sum            'C74 H112 Al Cu N6 Si2'
_chemical_formula_weight         1232.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.40965(5)
_cell_length_b                   23.21981(10)
_cell_length_c                   25.09012(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.1704(4)
_cell_angle_gamma                90
_cell_volume                     7224.52(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47643
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8970
_cell_measurement_theta_min      4.3570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.055
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.063
_diffrn_reflns_theta_min         3.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13152
_reflns_number_total             14393
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+2.3790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C39(H39), C65(H65), C72(H72), C7(H7), C10(H10), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C48(H48), C50(H50),
 C57(H57), C59(H59)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.96810(2) 0.18513(2) 0.53397(2) 0.02344(5) Uani 1 1 d . . . . .
N3 N 0.87555(9) 0.09420(5) 0.60128(4) 0.0263(2) Uani 1 1 d . . . . .
N4 N 0.84694(8) 0.07768(5) 0.51792(4) 0.0237(2) Uani 1 1 d . . . . .
N5 N 1.13698(8) 0.25763(4) 0.48766(4) 0.0230(2) Uani 1 1 d . . . . .
N6 N 0.99032(8) 0.30433(4) 0.49764(4) 0.0228(2) Uani 1 1 d . . . . .
C31 C 0.89314(10) 0.11637(5) 0.55225(5) 0.0238(2) Uani 1 1 d . . . . .
C32 C 0.90231(13) 0.12303(6) 0.65285(5) 0.0336(3) Uani 1 1 d . . . . .
H32 H 0.9068 0.0929 0.6802 0.040 Uiso 1 1 calc R U . . .
C33 C 1.01116(14) 0.15277(7) 0.65308(6) 0.0418(4) Uani 1 1 d . . . . .
H33A H 1.0642 0.1267 0.6402 0.063 Uiso 1 1 calc R U . . .
H33B H 1.0314 0.1644 0.6888 0.063 Uiso 1 1 calc R U . . .
H33C H 1.0067 0.1860 0.6304 0.063 Uiso 1 1 calc R U . . .
C34 C 0.81189(16) 0.16333(8) 0.66743(6) 0.0472(4) Uani 1 1 d . . . . .
H34A H 0.8040 0.1930 0.6410 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8286 0.1804 0.7016 0.071 Uiso 1 1 calc R U . . .
H34C H 0.7458 0.1420 0.6690 0.071 Uiso 1 1 calc R U . . .
C35 C 0.81939(11) 0.04237(6) 0.59764(6) 0.0292(3) Uani 1 1 d . . . . .
C36 C 0.79181(14) 0.00693(7) 0.64498(7) 0.0422(4) Uani 1 1 d . . . . .
H36A H 0.7505 -0.0260 0.6334 0.063 Uiso 1 1 calc R U . . .
H36B H 0.7503 0.0297 0.6687 0.063 Uiso 1 1 calc R U . . .
H36C H 0.8570 -0.0056 0.6633 0.063 Uiso 1 1 calc R U . . .
C37 C 0.80202(10) 0.03169(5) 0.54516(6) 0.0268(3) Uani 1 1 d . . . . .
C38 C 0.75071(12) -0.01897(6) 0.51797(7) 0.0363(3) Uani 1 1 d . . . . .
H38A H 0.6919 -0.0062 0.4950 0.055 Uiso 1 1 calc R U . . .
H38B H 0.7242 -0.0449 0.5442 0.055 Uiso 1 1 calc R U . . .
H38C H 0.8030 -0.0384 0.4972 0.055 Uiso 1 1 calc R U . . .
C39 C 0.85167(10) 0.08000(6) 0.45919(5) 0.0264(3) Uani 1 1 d . . . . .
H39 H 0.7968 0.0534 0.4445 0.032 Uiso 1 1 calc R U . . .
C40 C 0.96090(12) 0.05819(7) 0.44227(6) 0.0350(3) Uani 1 1 d . . . . .
H40A H 0.9647 0.0609 0.4042 0.053 Uiso 1 1 calc R U . . .
H40B H 0.9698 0.0188 0.4530 0.053 Uiso 1 1 calc R U . . .
H40C H 1.0170 0.0812 0.4589 0.053 Uiso 1 1 calc R U . . .
C41 C 0.82516(13) 0.13949(6) 0.43730(6) 0.0358(3) Uani 1 1 d . . . . .
H41A H 0.8829 0.1655 0.4468 0.054 Uiso 1 1 calc R U . . .
H41B H 0.7596 0.1530 0.4521 0.054 Uiso 1 1 calc R U . . .
H41C H 0.8162 0.1376 0.3992 0.054 Uiso 1 1 calc R U . . .
C64 C 1.03764(10) 0.25259(5) 0.50802(5) 0.0227(2) Uani 1 1 d . . . . .
C65 C 1.22060(10) 0.21220(6) 0.48753(6) 0.0276(3) Uani 1 1 d . . . . .
H65 H 1.2906 0.2316 0.4864 0.033 Uiso 1 1 calc R U . . .
C66 C 1.20794(12) 0.17591(6) 0.43726(6) 0.0342(3) Uani 1 1 d . . . . .
H66A H 1.2652 0.1482 0.4366 0.051 Uiso 1 1 calc R U . . .
H66B H 1.2108 0.2004 0.4065 0.051 Uiso 1 1 calc R U . . .
H66C H 1.1398 0.1563 0.4369 0.051 Uiso 1 1 calc R U . . .
C67 C 1.22221(12) 0.17580(6) 0.53779(6) 0.0359(3) Uani 1 1 d . . . . .
H67A H 1.1596 0.1515 0.5374 0.054 Uiso 1 1 calc R U . . .
H67B H 1.2220 0.2005 0.5685 0.054 Uiso 1 1 calc R U . . .
H67C H 1.2860 0.1524 0.5393 0.054 Uiso 1 1 calc R U . . .
C68 C 1.15043(10) 0.31115(5) 0.46362(5) 0.0245(2) Uani 1 1 d . . . . .
C69 C 1.24979(11) 0.32837(6) 0.43602(6) 0.0302(3) Uani 1 1 d . . . . .
H69A H 1.3102 0.3281 0.4611 0.045 Uiso 1 1 calc R U . . .
H69B H 1.2405 0.3664 0.4215 0.045 Uiso 1 1 calc R U . . .
H69C H 1.2626 0.3017 0.4077 0.045 Uiso 1 1 calc R U . . .
C70 C 1.05773(10) 0.34056(5) 0.46991(5) 0.0242(2) Uani 1 1 d . . . . .
C71 C 1.02554(11) 0.39920(6) 0.45108(6) 0.0304(3) Uani 1 1 d . . . . .
H71A H 0.9627 0.3964 0.4277 0.046 Uiso 1 1 calc R U . . .
H71B H 1.0835 0.4161 0.4322 0.046 Uiso 1 1 calc R U . . .
H71C H 1.0096 0.4228 0.4812 0.046 Uiso 1 1 calc R U . . .
C72 C 0.88127(10) 0.32151(6) 0.51371(5) 0.0269(3) Uani 1 1 d . . . . .
H72 H 0.8803 0.3637 0.5156 0.032 Uiso 1 1 calc R U . . .
C73 C 0.79621(12) 0.30380(7) 0.47180(6) 0.0369(3) Uani 1 1 d . . . . .
H73A H 0.8145 0.3191 0.4378 0.055 Uiso 1 1 calc R U . . .
H73B H 0.7273 0.3185 0.4814 0.055 Uiso 1 1 calc R U . . .
H73C H 0.7930 0.2625 0.4698 0.055 Uiso 1 1 calc R U . . .
C74 C 0.85690(12) 0.29906(7) 0.56880(6) 0.0362(3) Uani 1 1 d . . . . .
H74A H 0.8461 0.2581 0.5672 0.054 Uiso 1 1 calc R U . . .
H74B H 0.7929 0.3173 0.5809 0.054 Uiso 1 1 calc R U . . .
H74C H 0.9164 0.3075 0.5931 0.054 Uiso 1 1 calc R U . . .
Si1 Si 0.54725(3) 0.65011(2) 0.36353(2) 0.02264(7) Uani 1 1 d . . . . .
Si2 Si 0.38001(3) 0.50634(2) 0.35760(2) 0.02157(7) Uani 1 1 d . . . . .
Al1 Al 0.56522(3) 0.54604(2) 0.28365(2) 0.01715(7) Uani 1 1 d . . . . .
N1 N 0.61887(8) 0.59245(4) 0.33953(4) 0.01872(19) Uani 1 1 d . . . . .
N2 N 0.42215(8) 0.52581(4) 0.29509(4) 0.01946(19) Uani 1 1 d . . . . .
C1 C 0.73167(9) 0.58861(5) 0.35446(5) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.80879(10) 0.62145(5) 0.32751(5) 0.0235(2) Uani 1 1 d . . . . .
C3 C 0.91728(10) 0.61902(6) 0.34464(6) 0.0302(3) Uani 1 1 d . . . . .
H3 H 0.9673 0.6415 0.3274 0.036 Uiso 1 1 calc R U . . .
C4 C 0.95200(11) 0.58433(7) 0.38632(6) 0.0341(3) Uani 1 1 d . . . . .
H4 H 1.0244 0.5835 0.3973 0.041 Uiso 1 1 calc R U . . .
C5 C 0.87743(11) 0.55075(6) 0.41167(5) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.9007 0.5266 0.4394 0.036 Uiso 1 1 calc R U . . .
C6 C 0.76820(10) 0.55224(5) 0.39664(5) 0.0227(2) Uani 1 1 d . . . . .
C7 C 0.77846(10) 0.65821(6) 0.27927(5) 0.0264(3) Uani 1 1 d . . . . .
H7 H 0.6998 0.6571 0.2742 0.032 Uiso 1 1 calc R U . . .
C8 C 0.82712(11) 0.63296(6) 0.22923(6) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.8028 0.6548 0.1986 0.049 Uiso 1 1 calc R U . . .
H8B H 0.8047 0.5936 0.2250 0.049 Uiso 1 1 calc R U . . .
H8C H 0.9044 0.6346 0.2327 0.049 Uiso 1 1 calc R U . . .
C9 C 0.81174(14) 0.72123(6) 0.28744(7) 0.0407(3) Uani 1 1 d . . . . .
H9A H 0.8890 0.7239 0.2899 0.061 Uiso 1 1 calc R U . . .
H9B H 0.7824 0.7355 0.3198 0.061 Uiso 1 1 calc R U . . .
H9C H 0.7847 0.7438 0.2578 0.061 Uiso 1 1 calc R U . . .
C10 C 0.69105(10) 0.51516(5) 0.42708(5) 0.0244(2) Uani 1 1 d . . . . .
H10 H 0.6225 0.5139 0.4064 0.029 Uiso 1 1 calc R U . . .
C11 C 0.72996(12) 0.45311(6) 0.43482(6) 0.0322(3) Uani 1 1 d . . . . .
H11A H 0.7480 0.4372 0.4010 0.048 Uiso 1 1 calc R U . . .
H11B H 0.6738 0.4305 0.4498 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7925 0.4526 0.4585 0.048 Uiso 1 1 calc R U . . .
C12 C 0.66864(13) 0.54127(7) 0.48142(6) 0.0364(3) Uani 1 1 d . . . . .
H12A H 0.7344 0.5428 0.5028 0.055 Uiso 1 1 calc R U . . .
H12B H 0.6169 0.5179 0.4990 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6406 0.5795 0.4766 0.055 Uiso 1 1 calc R U . . .
C13 C 0.51280(12) 0.70725(6) 0.31201(6) 0.0342(3) Uani 1 1 d . . . . .
H13A H 0.5754 0.7304 0.3062 0.051 Uiso 1 1 calc R U . . .
H13B H 0.4560 0.7312 0.3245 0.051 Uiso 1 1 calc R U . . .
H13C H 0.4895 0.6892 0.2792 0.051 Uiso 1 1 calc R U . . .
C14 C 0.62838(13) 0.68812(6) 0.41775(6) 0.0353(3) Uani 1 1 d . . . . .
H14A H 0.6285 0.6655 0.4498 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5969 0.7251 0.4243 0.053 Uiso 1 1 calc R U . . .
H14C H 0.7011 0.6931 0.4068 0.053 Uiso 1 1 calc R U . . .
C15 C 0.41388(11) 0.62745(6) 0.39045(5) 0.0282(3) Uani 1 1 d . . . . .
H15A H 0.3985 0.6526 0.4201 0.034 Uiso 1 1 calc R U . . .
H15B H 0.3585 0.6342 0.3628 0.034 Uiso 1 1 calc R U . . .
C16 C 0.40272(11) 0.56483(6) 0.40967(5) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.3432 0.5634 0.4336 0.034 Uiso 1 1 calc R U . . .
H16B H 0.4676 0.5552 0.4306 0.034 Uiso 1 1 calc R U . . .
C17 C 0.23264(11) 0.48803(7) 0.35487(6) 0.0350(3) Uani 1 1 d . . . . .
H17A H 0.1919 0.5207 0.3421 0.053 Uiso 1 1 calc R U . . .
H17B H 0.2105 0.4780 0.3899 0.053 Uiso 1 1 calc R U . . .
H17C H 0.2201 0.4560 0.3312 0.053 Uiso 1 1 calc R U . . .
C18 C 0.45002(11) 0.43937(6) 0.38336(5) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.4163 0.4061 0.3674 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4449 0.4374 0.4214 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5246 0.4405 0.3745 0.043 Uiso 1 1 calc R U . . .
C19 C 0.34889(9) 0.51441(5) 0.25073(5) 0.0215(2) Uani 1 1 d . . . . .
C20 C 0.27639(10) 0.55772(5) 0.23178(5) 0.0236(2) Uani 1 1 d . . . . .
C21 C 0.19955(11) 0.54457(6) 0.19172(6) 0.0312(3) Uani 1 1 d . . . . .
H21 H 0.1508 0.5728 0.1803 0.037 Uiso 1 1 calc R U . . .
C22 C 0.19396(12) 0.49059(7) 0.16849(6) 0.0372(3) Uani 1 1 d . . . . .
H22 H 0.1416 0.4824 0.1421 0.045 Uiso 1 1 calc R U . . .
C23 C 0.26730(12) 0.44903(6) 0.18512(6) 0.0344(3) Uani 1 1 d . . . . .
H23 H 0.2650 0.4130 0.1689 0.041 Uiso 1 1 calc R U . . .
C24 C 0.34491(10) 0.45977(6) 0.22573(5) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.28017(10) 0.61868(6) 0.25360(5) 0.0250(2) Uani 1 1 d . . . . .
H25 H 0.3439 0.6217 0.2777 0.030 Uiso 1 1 calc R U . . .
C26 C 0.29149(12) 0.66338(6) 0.20957(6) 0.0315(3) Uani 1 1 d . . . . .
H26A H 0.3508 0.6532 0.1880 0.047 Uiso 1 1 calc R U . . .
H26B H 0.3045 0.7006 0.2253 0.047 Uiso 1 1 calc R U . . .
H26C H 0.2263 0.6646 0.1878 0.047 Uiso 1 1 calc R U . . .
C27 C 0.18167(13) 0.63366(7) 0.28555(7) 0.0412(3) Uani 1 1 d . . . . .
H27A H 0.1176 0.6297 0.2632 0.062 Uiso 1 1 calc R U . . .
H27B H 0.1876 0.6726 0.2981 0.062 Uiso 1 1 calc R U . . .
H27C H 0.1779 0.6080 0.3155 0.062 Uiso 1 1 calc R U . . .
C28 C 0.42229(11) 0.41126(6) 0.24092(6) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.4685 0.4245 0.2710 0.034 Uiso 1 1 calc R U . . .
C29 C 0.49515(14) 0.39686(7) 0.19480(7) 0.0424(4) Uani 1 1 d . . . . .
H29A H 0.4517 0.3840 0.1646 0.064 Uiso 1 1 calc R U . . .
H29B H 0.5446 0.3669 0.2056 0.064 Uiso 1 1 calc R U . . .
H29C H 0.5348 0.4306 0.1852 0.064 Uiso 1 1 calc R U . . .
C30 C 0.36255(13) 0.35733(6) 0.25892(7) 0.0408(3) Uani 1 1 d . . . . .
H30A H 0.3179 0.3670 0.2881 0.061 Uiso 1 1 calc R U . . .
H30B H 0.4140 0.3285 0.2702 0.061 Uiso 1 1 calc R U . . .
H30C H 0.3183 0.3427 0.2297 0.061 Uiso 1 1 calc R U . . .
C42 C 0.66659(10) 0.48100(5) 0.28358(5) 0.0235(2) Uani 1 1 d . . . . .
C43 C 0.73389(10) 0.44342(5) 0.28969(5) 0.0245(2) Uani 1 1 d . . . . .
C44 C 0.55958(10) 0.58279(5) 0.21286(5) 0.0232(2) Uani 1 1 d . . . . .
C45 C 0.54474(10) 0.60268(6) 0.16850(5) 0.0244(2) Uani 1 1 d . . . . .
C46 C 0.81365(10) 0.39920(6) 0.29984(5) 0.0244(2) Uani 1 1 d . . . . .
C47 C 0.78101(11) 0.34416(6) 0.31632(5) 0.0289(3) Uani 1 1 d . . . . .
C48 C 0.85864(13) 0.30236(6) 0.32705(6) 0.0332(3) Uani 1 1 d . . . . .
H48 H 0.8370 0.2660 0.3380 0.040 Uiso 1 1 calc R U . . .
C49 C 0.96778(12) 0.31328(6) 0.32185(6) 0.0350(3) Uani 1 1 d . . . . .
C50 C 0.99885(11) 0.36769(7) 0.30547(6) 0.0337(3) Uani 1 1 d . . . . .
H50 H 1.0717 0.3752 0.3015 0.040 Uiso 1 1 calc R U . . .
C51 C 0.92399(10) 0.41141(6) 0.29483(5) 0.0277(3) Uani 1 1 d . . . . .
C52 C 0.66393(13) 0.33037(7) 0.32274(7) 0.0409(3) Uani 1 1 d . . . . .
H52A H 0.6326 0.3585 0.3455 0.061 Uiso 1 1 calc R U . . .
H52B H 0.6575 0.2928 0.3384 0.061 Uiso 1 1 calc R U . . .
H52C H 0.6269 0.3309 0.2884 0.061 Uiso 1 1 calc R U . . .
C53 C 1.04896(16) 0.26658(8) 0.33510(8) 0.0519(5) Uani 1 1 d . . . . .
H53A H 1.0448 0.2562 0.3720 0.078 Uiso 1 1 calc R U . . .
H53B H 1.1202 0.2804 0.3285 0.078 Uiso 1 1 calc R U . . .
H53C H 1.0336 0.2334 0.3132 0.078 Uiso 1 1 calc R U . . .
C54 C 0.96077(11) 0.47064(7) 0.27974(6) 0.0355(3) Uani 1 1 d . . . . .
H54A H 0.9695 0.4939 0.3112 0.053 Uiso 1 1 calc R U . . .
H54B H 0.9080 0.4879 0.2558 0.053 Uiso 1 1 calc R U . . .
H54C H 1.0284 0.4680 0.2626 0.053 Uiso 1 1 calc R U . . .
C55 C 0.51900(10) 0.62365(6) 0.11547(5) 0.0244(2) Uani 1 1 d . . . . .
C56 C 0.52155(10) 0.68295(6) 0.10380(5) 0.0281(3) Uani 1 1 d . . . . .
C57 C 0.49079(11) 0.70146(7) 0.05266(6) 0.0332(3) Uani 1 1 d . . . . .
H57 H 0.4916 0.7407 0.0451 0.040 Uiso 1 1 calc R U . . .
C58 C 0.45892(12) 0.66310(7) 0.01257(6) 0.0362(3) Uani 1 1 d . . . . .
C59 C 0.45867(11) 0.60445(7) 0.02480(6) 0.0343(3) Uani 1 1 d . . . . .
H59 H 0.4389 0.5782 -0.0018 0.041 Uiso 1 1 calc R U . . .
C60 C 0.48697(10) 0.58406(6) 0.07540(5) 0.0285(3) Uani 1 1 d . . . . .
C61 C 0.55694(12) 0.72524(6) 0.14630(6) 0.0345(3) Uani 1 1 d . . . . .
H61A H 0.5111 0.7219 0.1761 0.052 Uiso 1 1 calc R U . . .
H61B H 0.5523 0.7636 0.1322 0.052 Uiso 1 1 calc R U . . .
H61C H 0.6301 0.7172 0.1577 0.052 Uiso 1 1 calc R U . . .
C62 C 0.42275(16) 0.68350(9) -0.04246(7) 0.0537(5) Uani 1 1 d . . . . .
H62A H 0.4167 0.7247 -0.0425 0.080 Uiso 1 1 calc R U . . .
H62B H 0.3539 0.6668 -0.0521 0.080 Uiso 1 1 calc R U . . .
H62C H 0.4746 0.6719 -0.0678 0.080 Uiso 1 1 calc R U . . .
C63 C 0.48096(13) 0.52099(6) 0.08844(6) 0.0373(3) Uani 1 1 d . . . . .
H63A H 0.5482 0.5087 0.1049 0.056 Uiso 1 1 calc R U . . .
H63B H 0.4671 0.4994 0.0562 0.056 Uiso 1 1 calc R U . . .
H63C H 0.4238 0.5145 0.1125 0.056 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
Cu1 C31 1.9125(12) . ?
Cu1 C64 1.9143(12) . ?
N3 C31 1.3586(16) . ?
N3 C32 1.4832(17) . ?
N3 C35 1.3920(17) . ?
N4 C31 1.3566(16) . ?
N4 C37 1.3954(16) . ?
N4 C39 1.4779(16) . ?
N5 C64 1.3573(16) . ?
N5 C65 1.4798(16) . ?
N5 C68 1.3940(16) . ?
N6 C64 1.3582(16) . ?
N6 C70 1.3912(16) . ?
N6 C72 1.4813(16) . ?
C32 H32 0.9800 . ?
C32 C33 1.517(2) . ?
C32 C34 1.517(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.4953(18) . ?
C35 C37 1.349(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.4904(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.5224(18) . ?
C39 C41 1.5179(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C65 H65 0.9800 . ?
C65 C66 1.520(2) . ?
C65 C67 1.5176(19) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.4915(17) . ?
C68 C70 1.3522(19) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.4907(17) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72 0.9800 . ?
C72 C73 1.518(2) . ?
C72 C74 1.5182(19) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Si1 N1 1.7278(10) . ?
Si1 C13 1.8900(14) . ?
Si1 C14 1.8812(14) . ?
Si1 C15 1.8860(13) . ?
Si2 N2 1.7321(10) . ?
Si2 C16 1.8980(14) . ?
Si2 C17 1.8763(14) . ?
Si2 C18 1.8836(13) . ?
Al1 N1 1.8707(10) . ?
Al1 N2 1.8691(10) . ?
Al1 C42 1.9656(13) . ?
Al1 C44 1.9693(13) . ?
N1 C1 1.4381(15) . ?
N2 C19 1.4348(15) . ?
C1 C2 1.4154(17) . ?
C1 C6 1.4151(17) . ?
C2 C3 1.3987(18) . ?
C2 C7 1.5169(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3936(18) . ?
C6 C10 1.5155(17) . ?
C7 H7 0.9800 . ?
C7 C8 1.5305(18) . ?
C7 C9 1.5320(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.5297(18) . ?
C10 C12 1.5272(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5397(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.4193(17) . ?
C19 C24 1.4155(18) . ?
C20 C21 1.3929(18) . ?
C20 C25 1.5177(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3976(19) . ?
C24 C28 1.5193(18) . ?
C25 H25 0.9800 . ?
C25 C26 1.5261(18) . ?
C25 C27 1.5271(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.532(2) . ?
C28 C30 1.5319(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C42 C43 1.2135(19) . ?
C43 C46 1.4423(17) . ?
C44 C45 1.2127(19) . ?
C45 C55 1.4412(18) . ?
C46 C47 1.4074(19) . ?
C46 C51 1.4086(19) . ?
C47 C48 1.3867(19) . ?
C47 C52 1.502(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(2) . ?
C49 C50 1.388(2) . ?
C49 C53 1.5087(19) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(2) . ?
C51 C54 1.502(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.4083(19) . ?
C55 C60 1.4086(19) . ?
C56 C57 1.393(2) . ?
C56 C61 1.503(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.390(2) . ?
C58 C59 1.396(2) . ?
C58 C62 1.512(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.388(2) . ?
C60 C63 1.503(2) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?

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 Cu1 C64 173.91(5) . . ?
C31 N3 C32 125.49(11) . . ?
C31 N3 C35 111.43(11) . . ?
C35 N3 C32 122.83(11) . . ?
C31 N4 C37 111.27(11) . . ?
C31 N4 C39 125.25(10) . . ?
C37 N4 C39 123.23(11) . . ?
C64 N5 C65 125.90(10) . . ?
C64 N5 C68 111.41(10) . . ?
C68 N5 C65 122.62(10) . . ?
C64 N6 C70 111.53(10) . . ?
C64 N6 C72 125.36(10) . . ?
C70 N6 C72 123.10(11) . . ?
N3 C31 Cu1 129.03(9) . . ?
N4 C31 Cu1 126.74(9) . . ?
N4 C31 N3 104.22(10) . . ?
N3 C32 H32 107.1 . . ?
N3 C32 C33 112.25(12) . . ?
N3 C32 C34 110.22(13) . . ?
C33 C32 H32 107.1 . . ?
C34 C32 H32 107.1 . . ?
C34 C32 C33 112.65(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.57(13) . . ?
C37 C35 N3 106.49(11) . . ?
C37 C35 C36 129.88(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 123.47(13) . . ?
C35 C37 N4 106.58(11) . . ?
C35 C37 C38 129.90(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 107.4 . . ?
N4 C39 C40 109.59(11) . . ?
N4 C39 C41 112.19(11) . . ?
C40 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C41 C39 C40 112.64(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C64 Cu1 128.76(9) . . ?
N5 C64 N6 104.11(10) . . ?
N6 C64 Cu1 126.29(9) . . ?
N5 C65 H65 107.2 . . ?
N5 C65 C66 110.28(11) . . ?
N5 C65 C67 112.48(11) . . ?
C66 C65 H65 107.2 . . ?
C67 C65 H65 107.2 . . ?
C67 C65 C66 112.23(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 C69 123.67(12) . . ?
C70 C68 N5 106.47(11) . . ?
C70 C68 C69 129.84(12) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 C71 123.49(11) . . ?
C68 C70 N6 106.45(11) . . ?
C68 C70 C71 130.04(12) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72 107.2 . . ?
N6 C72 C73 110.90(11) . . ?
N6 C72 C74 111.77(11) . . ?
C73 C72 H72 107.2 . . ?
C73 C72 C74 112.35(12) . . ?
C74 C72 H72 107.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 Si1 C13 114.30(6) . . ?
N1 Si1 C14 110.32(6) . . ?
N1 Si1 C15 112.25(5) . . ?
C14 Si1 C13 105.44(7) . . ?
C14 Si1 C15 108.96(7) . . ?
C15 Si1 C13 105.18(6) . . ?
N2 Si2 C16 113.22(5) . . ?
N2 Si2 C17 110.69(6) . . ?
N2 Si2 C18 112.03(5) . . ?
C17 Si2 C16 107.84(7) . . ?
C17 Si2 C18 105.18(6) . . ?
C18 Si2 C16 107.46(6) . . ?
N1 Al1 C42 103.51(5) . . ?
N1 Al1 C44 115.20(5) . . ?
N2 Al1 N1 110.05(4) . . ?
N2 Al1 C42 114.75(5) . . ?
N2 Al1 C44 104.23(5) . . ?
C42 Al1 C44 109.45(5) . . ?
Si1 N1 Al1 122.30(6) . . ?
C1 N1 Si1 117.76(8) . . ?
C1 N1 Al1 118.34(7) . . ?
Si2 N2 Al1 121.72(6) . . ?
C19 N2 Si2 116.75(8) . . ?
C19 N2 Al1 120.33(8) . . ?
C2 C1 N1 120.75(11) . . ?
C6 C1 N1 120.86(10) . . ?
C6 C1 C2 118.39(11) . . ?
C1 C2 C7 122.17(11) . . ?
C3 C2 C1 119.46(12) . . ?
C3 C2 C7 118.34(11) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.80(12) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.93(12) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.49(13) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 121.70(11) . . ?
C5 C6 C1 119.86(12) . . ?
C5 C6 C10 118.43(11) . . ?
C2 C7 H7 107.8 . . ?
C2 C7 C8 110.20(11) . . ?
C2 C7 C9 111.91(12) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 111.29(11) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 113.38(11) . . ?
C6 C10 C12 111.36(11) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.14(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.9 . . ?
Si1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 Si1 117.78(9) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
Si2 C16 H16A 107.8 . . ?
Si2 C16 H16B 107.8 . . ?
C15 C16 Si2 118.23(9) . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.27(11) . . ?
C24 C19 N2 121.30(11) . . ?
C24 C19 C20 118.41(11) . . ?
C19 C20 C25 121.97(11) . . ?
C21 C20 C19 119.62(12) . . ?
C21 C20 C25 118.41(11) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.66(13) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.97(13) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.59(13) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C28 122.84(11) . . ?
C23 C24 C19 119.64(12) . . ?
C23 C24 C28 117.53(12) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.07(11) . . ?
C20 C25 C27 112.78(12) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 108.82(11) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 110.96(12) . . ?
C24 C28 C30 111.81(11) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 110.51(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C42 Al1 171.80(11) . . ?
C42 C43 C46 177.07(13) . . ?
C45 C44 Al1 172.66(11) . . ?
C44 C45 C55 175.30(13) . . ?
C47 C46 C43 119.69(12) . . ?
C47 C46 C51 120.04(12) . . ?
C51 C46 C43 120.25(12) . . ?
C46 C47 C52 121.02(12) . . ?
C48 C47 C46 119.15(13) . . ?
C48 C47 C52 119.83(13) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.78(14) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C53 119.56(16) . . ?
C50 C49 C48 118.49(13) . . ?
C50 C49 C53 121.94(15) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.92(13) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C54 120.83(12) . . ?
C50 C51 C46 118.62(13) . . ?
C50 C51 C54 120.53(13) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C45 121.09(12) . . ?
C56 C55 C60 119.85(12) . . ?
C60 C55 C45 119.02(12) . . ?
C55 C56 C61 119.97(12) . . ?
C57 C56 C55 119.06(13) . . ?
C57 C56 C61 120.96(13) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 121.97(14) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C59 117.99(13) . . ?
C57 C58 C62 121.78(15) . . ?
C59 C58 C62 120.21(16) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.09(14) . . ?
C60 C59 H59 119.0 . . ?
C55 C60 C63 119.71(12) . . ?
C59 C60 C55 119.02(13) . . ?
C59 C60 C63 121.24(13) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

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
N3 C35 C37 N4 -0.69(15) . . . . ?
N3 C35 C37 C38 176.64(13) . . . . ?
N5 C68 C70 N6 0.09(14) . . . . ?
N5 C68 C70 C71 -178.24(13) . . . . ?
C31 N3 C32 C33 -41.73(19) . . . . ?
C31 N3 C32 C34 84.72(16) . . . . ?
C31 N3 C35 C36 177.78(13) . . . . ?
C31 N3 C35 C37 0.37(16) . . . . ?
C31 N4 C37 C35 0.82(15) . . . . ?
C31 N4 C37 C38 -176.73(12) . . . . ?
C31 N4 C39 C40 78.34(15) . . . . ?
C31 N4 C39 C41 -47.57(17) . . . . ?
C32 N3 C31 Cu1 6.9(2) . . . . ?
C32 N3 C31 N4 -174.37(12) . . . . ?
C32 N3 C35 C36 -7.6(2) . . . . ?
C32 N3 C35 C37 175.03(12) . . . . ?
C35 N3 C31 Cu1 -178.60(10) . . . . ?
C35 N3 C31 N4 0.13(14) . . . . ?
C35 N3 C32 C33 144.37(13) . . . . ?
C35 N3 C32 C34 -89.18(16) . . . . ?
C36 C35 C37 N4 -177.88(15) . . . . ?
C36 C35 C37 C38 -0.6(3) . . . . ?
C37 N4 C31 Cu1 178.19(9) . . . . ?
C37 N4 C31 N3 -0.57(14) . . . . ?
C37 N4 C39 C40 -95.44(14) . . . . ?
C37 N4 C39 C41 138.66(13) . . . . ?
C39 N4 C31 Cu1 3.78(18) . . . . ?
C39 N4 C31 N3 -174.98(11) . . . . ?
C39 N4 C37 C35 175.36(11) . . . . ?
C39 N4 C37 C38 -2.18(19) . . . . ?
C64 N5 C65 C66 89.58(15) . . . . ?
C64 N5 C65 C67 -36.53(18) . . . . ?
C64 N5 C68 C69 -177.69(12) . . . . ?
C64 N5 C68 C70 0.98(15) . . . . ?
C64 N6 C70 C68 -1.13(15) . . . . ?
C64 N6 C70 C71 177.34(12) . . . . ?
C64 N6 C72 C73 -87.81(15) . . . . ?
C64 N6 C72 C74 38.40(17) . . . . ?
C65 N5 C64 Cu1 -8.61(19) . . . . ?
C65 N5 C64 N6 -178.53(11) . . . . ?
C65 N5 C68 C69 -0.66(19) . . . . ?
C65 N5 C68 C70 178.01(11) . . . . ?
C68 N5 C64 Cu1 168.30(9) . . . . ?
C68 N5 C64 N6 -1.61(14) . . . . ?
C68 N5 C65 C66 -87.00(14) . . . . ?
C68 N5 C65 C67 146.88(12) . . . . ?
C69 C68 C70 N6 178.64(13) . . . . ?
C69 C68 C70 C71 0.3(2) . . . . ?
C70 N6 C64 Cu1 -168.57(9) . . . . ?
C70 N6 C64 N5 1.67(14) . . . . ?
C70 N6 C72 C73 92.79(15) . . . . ?
C70 N6 C72 C74 -140.99(13) . . . . ?
C72 N6 C64 Cu1 11.97(18) . . . . ?
C72 N6 C64 N5 -177.78(11) . . . . ?
C72 N6 C70 C68 178.34(11) . . . . ?
C72 N6 C70 C71 -3.19(19) . . . . ?
Si1 N1 C1 C2 -80.68(12) . . . . ?
Si1 N1 C1 C6 98.87(11) . . . . ?
Si1 C15 C16 Si2 -78.33(12) . . . . ?
Si2 N2 C19 C20 93.87(12) . . . . ?
Si2 N2 C19 C24 -84.49(13) . . . . ?
Al1 N1 C1 C2 85.26(12) . . . . ?
Al1 N1 C1 C6 -95.18(12) . . . . ?
Al1 N2 C19 C20 -98.46(12) . . . . ?
Al1 N2 C19 C24 83.17(13) . . . . ?
N1 Si1 C15 C16 24.45(12) . . . . ?
N1 Al1 N2 Si2 -41.61(8) . . . . ?
N1 Al1 N2 C19 151.35(9) . . . . ?
N1 C1 C2 C3 176.82(11) . . . . ?
N1 C1 C2 C7 -5.03(17) . . . . ?
N1 C1 C6 C5 -177.72(11) . . . . ?
N1 C1 C6 C10 1.15(17) . . . . ?
N2 Si2 C16 C15 22.06(12) . . . . ?
N2 Al1 N1 Si1 -46.54(7) . . . . ?
N2 Al1 N1 C1 148.18(8) . . . . ?
N2 C19 C20 C21 -174.54(11) . . . . ?
N2 C19 C20 C25 5.91(17) . . . . ?
N2 C19 C24 C23 175.46(12) . . . . ?
N2 C19 C24 C28 -4.69(18) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C1 C2 C7 C8 -111.91(13) . . . . ?
C1 C2 C7 C9 123.69(13) . . . . ?
C1 C6 C10 C11 133.66(12) . . . . ?
C1 C6 C10 C12 -102.79(14) . . . . ?
C2 C1 C6 C5 1.85(17) . . . . ?
C2 C1 C6 C10 -179.28(11) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C2 C7 C8 66.26(15) . . . . ?
C3 C2 C7 C9 -58.13(16) . . . . ?
C3 C4 C5 C6 -1.3(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C10 -178.71(12) . . . . ?
C5 C6 C10 C11 -47.46(16) . . . . ?
C5 C6 C10 C12 76.09(15) . . . . ?
C6 C1 C2 C3 -2.75(17) . . . . ?
C6 C1 C2 C7 175.40(11) . . . . ?
C7 C2 C3 C4 -176.55(13) . . . . ?
C13 Si1 N1 Al1 -59.32(8) . . . . ?
C13 Si1 N1 C1 106.03(10) . . . . ?
C13 Si1 C15 C16 149.32(10) . . . . ?
C14 Si1 N1 Al1 -177.92(7) . . . . ?
C14 Si1 N1 C1 -12.57(11) . . . . ?
C14 Si1 C15 C16 -98.04(11) . . . . ?
C15 Si1 N1 Al1 60.36(8) . . . . ?
C15 Si1 N1 C1 -134.29(9) . . . . ?
C16 Si2 N2 Al1 59.34(8) . . . . ?
C16 Si2 N2 C19 -133.18(9) . . . . ?
C17 Si2 N2 Al1 -179.44(7) . . . . ?
C17 Si2 N2 C19 -11.95(11) . . . . ?
C17 Si2 C16 C15 -100.76(11) . . . . ?
C18 Si2 N2 Al1 -62.39(8) . . . . ?
C18 Si2 N2 C19 105.10(9) . . . . ?
C18 Si2 C16 C15 146.31(10) . . . . ?
C19 C20 C21 C22 -2.1(2) . . . . ?
C19 C20 C25 C26 124.99(13) . . . . ?
C19 C20 C25 C27 -111.79(14) . . . . ?
C19 C24 C28 C29 -114.44(14) . . . . ?
C19 C24 C28 C30 121.68(14) . . . . ?
C20 C19 C24 C23 -2.93(18) . . . . ?
C20 C19 C24 C28 176.91(11) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C20 C25 C26 -54.56(16) . . . . ?
C21 C20 C25 C27 68.65(16) . . . . ?
C21 C22 C23 C24 1.7(2) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
C22 C23 C24 C28 -179.70(14) . . . . ?
C23 C24 C28 C29 65.41(16) . . . . ?
C23 C24 C28 C30 -58.47(17) . . . . ?
C24 C19 C20 C21 3.87(18) . . . . ?
C24 C19 C20 C25 -175.68(11) . . . . ?
C25 C20 C21 C22 177.48(13) . . . . ?
C42 Al1 N1 Si1 -169.64(6) . . . . ?
C42 Al1 N1 C1 25.08(10) . . . . ?
C42 Al1 N2 Si2 74.63(8) . . . . ?
C42 Al1 N2 C19 -92.41(10) . . . . ?
C43 C46 C47 C48 -178.66(12) . . . . ?
C43 C46 C47 C52 0.95(19) . . . . ?
C43 C46 C51 C50 179.40(12) . . . . ?
C43 C46 C51 C54 0.98(18) . . . . ?
C44 Al1 N1 Si1 70.91(8) . . . . ?
C44 Al1 N1 C1 -94.36(9) . . . . ?
C44 Al1 N2 Si2 -165.68(6) . . . . ?
C44 Al1 N2 C19 27.28(10) . . . . ?
C45 C55 C56 C57 -176.78(12) . . . . ?
C45 C55 C56 C61 3.13(18) . . . . ?
C45 C55 C60 C59 177.84(12) . . . . ?
C45 C55 C60 C63 -0.42(18) . . . . ?
C46 C47 C48 C49 -0.1(2) . . . . ?
C47 C46 C51 C50 1.25(18) . . . . ?
C47 C46 C51 C54 -177.17(12) . . . . ?
C47 C48 C49 C50 0.0(2) . . . . ?
C47 C48 C49 C53 178.78(14) . . . . ?
C48 C49 C50 C51 0.8(2) . . . . ?
C49 C50 C51 C46 -1.4(2) . . . . ?
C49 C50 C51 C54 177.03(13) . . . . ?
C51 C46 C47 C48 -0.51(19) . . . . ?
C51 C46 C47 C52 179.10(13) . . . . ?
C52 C47 C48 C49 -179.76(14) . . . . ?
C53 C49 C50 C51 -177.95(13) . . . . ?
C55 C56 C57 C58 -0.8(2) . . . . ?
C56 C55 C60 C59 0.19(19) . . . . ?
C56 C55 C60 C63 -178.06(12) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C56 C57 C58 C62 178.34(14) . . . . ?
C57 C58 C59 C60 1.3(2) . . . . ?
C58 C59 C60 C55 -1.3(2) . . . . ?
C58 C59 C60 C63 176.97(14) . . . . ?
C60 C55 C56 C57 0.82(18) . . . . ?
C60 C55 C56 C61 -179.28(12) . . . . ?
C61 C56 C57 C58 179.27(13) . . . . ?
C62 C58 C59 C60 -177.30(15) . . . . ?

