#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:59:01 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568431
loop_
_publ_author_name
'Liu, Han-Ying'
'Neale, Samuel E.'
'Hill, Michael S.'
'Mahon, Mary F.'
'McMullin, Claire L.'
_publ_section_title
;
 Structural snapshots of an Al-Cu bond-mediated transformation of terminal
 acetylenes.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              2866
_journal_page_last               2876
_journal_paper_doi               10.1039/d3sc00240c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H80 Al Cu N4 Si3'
_chemical_formula_sum            'C46 H80 Al Cu N4 Si3'
_chemical_formula_weight         863.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.457(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0696(4)
_cell_length_b                   16.5798(5)
_cell_length_c                   20.4317(4)
_cell_measurement_reflns_used    5674
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3480
_cell_measurement_theta_min      3.9750
_cell_volume                     5103.2(2)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.053
_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_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0480
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7580
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00240c2.cif
_cod_data_source_block           s21msh113
_cod_depositor_comments
'Adding full bibliography for 1568428--1568438.cif.'
_cod_database_code               1568431
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.856
_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)
;
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'
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 . . .
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'
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_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_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) . . . . ?
