#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568432.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_1568432
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         'C47 H80 Al Cu N4 Si2'
_chemical_formula_sum            'C47 H80 Al Cu N4 Si2'
_chemical_formula_weight         847.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-04 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2074(3)
_cell_length_b                   12.7848(2)
_cell_length_c                   24.4265(5)
_cell_measurement_reflns_used    16749
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      29.7400
_cell_measurement_theta_min      3.2560
_cell_volume                     4975.39(16)
_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)'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_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_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
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_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_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0368
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10619
_reflns_number_total             13342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00240c2.cif
_cod_data_source_block           e21msh29
_cod_depositor_comments
;
Adding full bibliography for 1568428--1568438.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C188 H320 Al4 Cu4 N16 Si8'
_cod_original_formula_weight         3391.38
_cod_original_formula_moiety         '4(C47 H80 Al Cu N4 Si2)'
_cod_original_formula_units_Z            1
_cod_database_code               1568432
_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   0.915
_shelx_estimated_absorpt_t_min   0.809
_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)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
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_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_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) . . . . ?
