#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:59:01 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568435.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_1568435
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         'C57 H80 Al Cu N4 Si2'
_chemical_formula_sum            'C57 H80 Al Cu N4 Si2'
_chemical_formula_weight         967.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-18
_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                 101.3470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8885(2)
_cell_length_b                   13.87280(10)
_cell_length_c                   19.6118(2)
_cell_measurement_reflns_used    15236
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6940
_cell_measurement_theta_min      4.6970
_cell_volume                     5572.06(9)
_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      150.00(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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_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_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
_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_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_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0371
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00240c2.cif
_cod_data_source_block           s21msh63
_cod_depositor_comments
'Adding full bibliography for 1568428--1568438.cif.'
_cod_database_code               1568435
_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.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(3)
2 0.17(3)
