#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:59:01 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568436.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_1568436
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         'C22 H40 Cu N4, C52 H72 Al N2 Si2'
_chemical_formula_sum            'C74 H112 Al Cu N6 Si2'
_chemical_formula_weight         1232.39
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-26
_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                 92.1704(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.40965(5)
_cell_length_b                   23.21981(10)
_cell_length_c                   25.09012(11)
_cell_measurement_reflns_used    47643
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8970
_cell_measurement_theta_min      4.3570
_cell_volume                     7224.52(5)
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97505
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.063
_diffrn_reflns_theta_min         3.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+2.3790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13152
_reflns_number_total             14393
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00240c2.cif
_cod_data_source_block           s21msh91
_cod_depositor_comments
'Adding full bibliography for 1568428--1568438.cif.'
_cod_database_code               1568436
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C39(H39), C65(H65), C72(H72), C7(H7), C10(H10), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23), C48(H48), C50(H50),
 C57(H57), C59(H59)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C)
;
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 0.96810(2) 0.18513(2) 0.53397(2) 0.02344(5) Uani 1 1 d . . . . .
N3 N 0.87555(9) 0.09420(5) 0.60128(4) 0.0263(2) Uani 1 1 d . . . . .
N4 N 0.84694(8) 0.07768(5) 0.51792(4) 0.0237(2) Uani 1 1 d . . . . .
N5 N 1.13698(8) 0.25763(4) 0.48766(4) 0.0230(2) Uani 1 1 d . . . . .
N6 N 0.99032(8) 0.30433(4) 0.49764(4) 0.0228(2) Uani 1 1 d . . . . .
C31 C 0.89314(10) 0.11637(5) 0.55225(5) 0.0238(2) Uani 1 1 d . . . . .
C32 C 0.90231(13) 0.12303(6) 0.65285(5) 0.0336(3) Uani 1 1 d . . . . .
H32 H 0.9068 0.0929 0.6802 0.040 Uiso 1 1 calc R U . . .
C33 C 1.01116(14) 0.15277(7) 0.65308(6) 0.0418(4) Uani 1 1 d . . . . .
H33A H 1.0642 0.1267 0.6402 0.063 Uiso 1 1 calc R U . . .
H33B H 1.0314 0.1644 0.6888 0.063 Uiso 1 1 calc R U . . .
H33C H 1.0067 0.1860 0.6304 0.063 Uiso 1 1 calc R U . . .
C34 C 0.81189(16) 0.16333(8) 0.66743(6) 0.0472(4) Uani 1 1 d . . . . .
H34A H 0.8040 0.1930 0.6410 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8286 0.1804 0.7016 0.071 Uiso 1 1 calc R U . . .
H34C H 0.7458 0.1420 0.6690 0.071 Uiso 1 1 calc R U . . .
C35 C 0.81939(11) 0.04237(6) 0.59764(6) 0.0292(3) Uani 1 1 d . . . . .
C36 C 0.79181(14) 0.00693(7) 0.64498(7) 0.0422(4) Uani 1 1 d . . . . .
H36A H 0.7505 -0.0260 0.6334 0.063 Uiso 1 1 calc R U . . .
H36B H 0.7503 0.0297 0.6687 0.063 Uiso 1 1 calc R U . . .
H36C H 0.8570 -0.0056 0.6633 0.063 Uiso 1 1 calc R U . . .
C37 C 0.80202(10) 0.03169(5) 0.54516(6) 0.0268(3) Uani 1 1 d . . . . .
C38 C 0.75071(12) -0.01897(6) 0.51797(7) 0.0363(3) Uani 1 1 d . . . . .
H38A H 0.6919 -0.0062 0.4950 0.055 Uiso 1 1 calc R U . . .
H38B H 0.7242 -0.0449 0.5442 0.055 Uiso 1 1 calc R U . . .
H38C H 0.8030 -0.0384 0.4972 0.055 Uiso 1 1 calc R U . . .
C39 C 0.85167(10) 0.08000(6) 0.45919(5) 0.0264(3) Uani 1 1 d . . . . .
H39 H 0.7968 0.0534 0.4445 0.032 Uiso 1 1 calc R U . . .
C40 C 0.96090(12) 0.05819(7) 0.44227(6) 0.0350(3) Uani 1 1 d . . . . .
H40A H 0.9647 0.0609 0.4042 0.053 Uiso 1 1 calc R U . . .
H40B H 0.9698 0.0188 0.4530 0.053 Uiso 1 1 calc R U . . .
H40C H 1.0170 0.0812 0.4589 0.053 Uiso 1 1 calc R U . . .
C41 C 0.82516(13) 0.13949(6) 0.43730(6) 0.0358(3) Uani 1 1 d . . . . .
H41A H 0.8829 0.1655 0.4468 0.054 Uiso 1 1 calc R U . . .
H41B H 0.7596 0.1530 0.4521 0.054 Uiso 1 1 calc R U . . .
H41C H 0.8162 0.1376 0.3992 0.054 Uiso 1 1 calc R U . . .
C64 C 1.03764(10) 0.25259(5) 0.50802(5) 0.0227(2) Uani 1 1 d . . . . .
C65 C 1.22060(10) 0.21220(6) 0.48753(6) 0.0276(3) Uani 1 1 d . . . . .
H65 H 1.2906 0.2316 0.4864 0.033 Uiso 1 1 calc R U . . .
C66 C 1.20794(12) 0.17591(6) 0.43726(6) 0.0342(3) Uani 1 1 d . . . . .
H66A H 1.2652 0.1482 0.4366 0.051 Uiso 1 1 calc R U . . .
H66B H 1.2108 0.2004 0.4065 0.051 Uiso 1 1 calc R U . . .
H66C H 1.1398 0.1563 0.4369 0.051 Uiso 1 1 calc R U . . .
C67 C 1.22221(12) 0.17580(6) 0.53779(6) 0.0359(3) Uani 1 1 d . . . . .
H67A H 1.1596 0.1515 0.5374 0.054 Uiso 1 1 calc R U . . .
H67B H 1.2220 0.2005 0.5685 0.054 Uiso 1 1 calc R U . . .
H67C H 1.2860 0.1524 0.5393 0.054 Uiso 1 1 calc R U . . .
C68 C 1.15043(10) 0.31115(5) 0.46362(5) 0.0245(2) Uani 1 1 d . . . . .
C69 C 1.24979(11) 0.32837(6) 0.43602(6) 0.0302(3) Uani 1 1 d . . . . .
H69A H 1.3102 0.3281 0.4611 0.045 Uiso 1 1 calc R U . . .
H69B H 1.2405 0.3664 0.4215 0.045 Uiso 1 1 calc R U . . .
H69C H 1.2626 0.3017 0.4077 0.045 Uiso 1 1 calc R U . . .
C70 C 1.05773(10) 0.34056(5) 0.46991(5) 0.0242(2) Uani 1 1 d . . . . .
C71 C 1.02554(11) 0.39920(6) 0.45108(6) 0.0304(3) Uani 1 1 d . . . . .
H71A H 0.9627 0.3964 0.4277 0.046 Uiso 1 1 calc R U . . .
H71B H 1.0835 0.4161 0.4322 0.046 Uiso 1 1 calc R U . . .
H71C H 1.0096 0.4228 0.4812 0.046 Uiso 1 1 calc R U . . .
C72 C 0.88127(10) 0.32151(6) 0.51371(5) 0.0269(3) Uani 1 1 d . . . . .
H72 H 0.8803 0.3637 0.5156 0.032 Uiso 1 1 calc R U . . .
C73 C 0.79621(12) 0.30380(7) 0.47180(6) 0.0369(3) Uani 1 1 d . . . . .
H73A H 0.8145 0.3191 0.4378 0.055 Uiso 1 1 calc R U . . .
H73B H 0.7273 0.3185 0.4814 0.055 Uiso 1 1 calc R U . . .
H73C H 0.7930 0.2625 0.4698 0.055 Uiso 1 1 calc R U . . .
C74 C 0.85690(12) 0.29906(7) 0.56880(6) 0.0362(3) Uani 1 1 d . . . . .
H74A H 0.8461 0.2581 0.5672 0.054 Uiso 1 1 calc R U . . .
H74B H 0.7929 0.3173 0.5809 0.054 Uiso 1 1 calc R U . . .
H74C H 0.9164 0.3075 0.5931 0.054 Uiso 1 1 calc R U . . .
Si1 Si 0.54725(3) 0.65011(2) 0.36353(2) 0.02264(7) Uani 1 1 d . . . . .
Si2 Si 0.38001(3) 0.50634(2) 0.35760(2) 0.02157(7) Uani 1 1 d . . . . .
Al1 Al 0.56522(3) 0.54604(2) 0.28365(2) 0.01715(7) Uani 1 1 d . . . . .
N1 N 0.61887(8) 0.59245(4) 0.33953(4) 0.01872(19) Uani 1 1 d . . . . .
N2 N 0.42215(8) 0.52581(4) 0.29509(4) 0.01946(19) Uani 1 1 d . . . . .
C1 C 0.73167(9) 0.58861(5) 0.35446(5) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.80879(10) 0.62145(5) 0.32751(5) 0.0235(2) Uani 1 1 d . . . . .
C3 C 0.91728(10) 0.61902(6) 0.34464(6) 0.0302(3) Uani 1 1 d . . . . .
H3 H 0.9673 0.6415 0.3274 0.036 Uiso 1 1 calc R U . . .
C4 C 0.95200(11) 0.58433(7) 0.38632(6) 0.0341(3) Uani 1 1 d . . . . .
H4 H 1.0244 0.5835 0.3973 0.041 Uiso 1 1 calc R U . . .
C5 C 0.87743(11) 0.55075(6) 0.41167(5) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.9007 0.5266 0.4394 0.036 Uiso 1 1 calc R U . . .
C6 C 0.76820(10) 0.55224(5) 0.39664(5) 0.0227(2) Uani 1 1 d . . . . .
C7 C 0.77846(10) 0.65821(6) 0.27927(5) 0.0264(3) Uani 1 1 d . . . . .
H7 H 0.6998 0.6571 0.2742 0.032 Uiso 1 1 calc R U . . .
C8 C 0.82712(11) 0.63296(6) 0.22923(6) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.8028 0.6548 0.1986 0.049 Uiso 1 1 calc R U . . .
H8B H 0.8047 0.5936 0.2250 0.049 Uiso 1 1 calc R U . . .
H8C H 0.9044 0.6346 0.2327 0.049 Uiso 1 1 calc R U . . .
C9 C 0.81174(14) 0.72123(6) 0.28744(7) 0.0407(3) Uani 1 1 d . . . . .
H9A H 0.8890 0.7239 0.2899 0.061 Uiso 1 1 calc R U . . .
H9B H 0.7824 0.7355 0.3198 0.061 Uiso 1 1 calc R U . . .
H9C H 0.7847 0.7438 0.2578 0.061 Uiso 1 1 calc R U . . .
C10 C 0.69105(10) 0.51516(5) 0.42708(5) 0.0244(2) Uani 1 1 d . . . . .
H10 H 0.6225 0.5139 0.4064 0.029 Uiso 1 1 calc R U . . .
C11 C 0.72996(12) 0.45311(6) 0.43482(6) 0.0322(3) Uani 1 1 d . . . . .
H11A H 0.7480 0.4372 0.4010 0.048 Uiso 1 1 calc R U . . .
H11B H 0.6738 0.4305 0.4498 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7925 0.4526 0.4585 0.048 Uiso 1 1 calc R U . . .
C12 C 0.66864(13) 0.54127(7) 0.48142(6) 0.0364(3) Uani 1 1 d . . . . .
H12A H 0.7344 0.5428 0.5028 0.055 Uiso 1 1 calc R U . . .
H12B H 0.6169 0.5179 0.4990 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6406 0.5795 0.4766 0.055 Uiso 1 1 calc R U . . .
C13 C 0.51280(12) 0.70725(6) 0.31201(6) 0.0342(3) Uani 1 1 d . . . . .
H13A H 0.5754 0.7304 0.3062 0.051 Uiso 1 1 calc R U . . .
H13B H 0.4560 0.7312 0.3245 0.051 Uiso 1 1 calc R U . . .
H13C H 0.4895 0.6892 0.2792 0.051 Uiso 1 1 calc R U . . .
C14 C 0.62838(13) 0.68812(6) 0.41775(6) 0.0353(3) Uani 1 1 d . . . . .
H14A H 0.6285 0.6655 0.4498 0.053 Uiso 1 1 calc R U . . .
H14B H 0.5969 0.7251 0.4243 0.053 Uiso 1 1 calc R U . . .
H14C H 0.7011 0.6931 0.4068 0.053 Uiso 1 1 calc R U . . .
C15 C 0.41388(11) 0.62745(6) 0.39045(5) 0.0282(3) Uani 1 1 d . . . . .
H15A H 0.3985 0.6526 0.4201 0.034 Uiso 1 1 calc R U . . .
H15B H 0.3585 0.6342 0.3628 0.034 Uiso 1 1 calc R U . . .
C16 C 0.40272(11) 0.56483(6) 0.40967(5) 0.0287(3) Uani 1 1 d . . . . .
H16A H 0.3432 0.5634 0.4336 0.034 Uiso 1 1 calc R U . . .
H16B H 0.4676 0.5552 0.4306 0.034 Uiso 1 1 calc R U . . .
C17 C 0.23264(11) 0.48803(7) 0.35487(6) 0.0350(3) Uani 1 1 d . . . . .
H17A H 0.1919 0.5207 0.3421 0.053 Uiso 1 1 calc R U . . .
H17B H 0.2105 0.4780 0.3899 0.053 Uiso 1 1 calc R U . . .
H17C H 0.2201 0.4560 0.3312 0.053 Uiso 1 1 calc R U . . .
C18 C 0.45002(11) 0.43937(6) 0.38336(5) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.4163 0.4061 0.3674 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4449 0.4374 0.4214 0.043 Uiso 1 1 calc R U . . .
H18C H 0.5246 0.4405 0.3745 0.043 Uiso 1 1 calc R U . . .
C19 C 0.34889(9) 0.51441(5) 0.25073(5) 0.0215(2) Uani 1 1 d . . . . .
C20 C 0.27639(10) 0.55772(5) 0.23178(5) 0.0236(2) Uani 1 1 d . . . . .
C21 C 0.19955(11) 0.54457(6) 0.19172(6) 0.0312(3) Uani 1 1 d . . . . .
H21 H 0.1508 0.5728 0.1803 0.037 Uiso 1 1 calc R U . . .
C22 C 0.19396(12) 0.49059(7) 0.16849(6) 0.0372(3) Uani 1 1 d . . . . .
H22 H 0.1416 0.4824 0.1421 0.045 Uiso 1 1 calc R U . . .
C23 C 0.26730(12) 0.44903(6) 0.18512(6) 0.0344(3) Uani 1 1 d . . . . .
H23 H 0.2650 0.4130 0.1689 0.041 Uiso 1 1 calc R U . . .
C24 C 0.34491(10) 0.45977(6) 0.22573(5) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.28017(10) 0.61868(6) 0.25360(5) 0.0250(2) Uani 1 1 d . . . . .
H25 H 0.3439 0.6217 0.2777 0.030 Uiso 1 1 calc R U . . .
C26 C 0.29149(12) 0.66338(6) 0.20957(6) 0.0315(3) Uani 1 1 d . . . . .
H26A H 0.3508 0.6532 0.1880 0.047 Uiso 1 1 calc R U . . .
H26B H 0.3045 0.7006 0.2253 0.047 Uiso 1 1 calc R U . . .
H26C H 0.2263 0.6646 0.1878 0.047 Uiso 1 1 calc R U . . .
C27 C 0.18167(13) 0.63366(7) 0.28555(7) 0.0412(3) Uani 1 1 d . . . . .
H27A H 0.1176 0.6297 0.2632 0.062 Uiso 1 1 calc R U . . .
H27B H 0.1876 0.6726 0.2981 0.062 Uiso 1 1 calc R U . . .
H27C H 0.1779 0.6080 0.3155 0.062 Uiso 1 1 calc R U . . .
C28 C 0.42229(11) 0.41126(6) 0.24092(6) 0.0286(3) Uani 1 1 d . . . . .
H28 H 0.4685 0.4245 0.2710 0.034 Uiso 1 1 calc R U . . .
C29 C 0.49515(14) 0.39686(7) 0.19480(7) 0.0424(4) Uani 1 1 d . . . . .
H29A H 0.4517 0.3840 0.1646 0.064 Uiso 1 1 calc R U . . .
H29B H 0.5446 0.3669 0.2056 0.064 Uiso 1 1 calc R U . . .
H29C H 0.5348 0.4306 0.1852 0.064 Uiso 1 1 calc R U . . .
C30 C 0.36255(13) 0.35733(6) 0.25892(7) 0.0408(3) Uani 1 1 d . . . . .
H30A H 0.3179 0.3670 0.2881 0.061 Uiso 1 1 calc R U . . .
H30B H 0.4140 0.3285 0.2702 0.061 Uiso 1 1 calc R U . . .
H30C H 0.3183 0.3427 0.2297 0.061 Uiso 1 1 calc R U . . .
C42 C 0.66659(10) 0.48100(5) 0.28358(5) 0.0235(2) Uani 1 1 d . . . . .
C43 C 0.73389(10) 0.44342(5) 0.28969(5) 0.0245(2) Uani 1 1 d . . . . .
C44 C 0.55958(10) 0.58279(5) 0.21286(5) 0.0232(2) Uani 1 1 d . . . . .
C45 C 0.54474(10) 0.60268(6) 0.16850(5) 0.0244(2) Uani 1 1 d . . . . .
C46 C 0.81365(10) 0.39920(6) 0.29984(5) 0.0244(2) Uani 1 1 d . . . . .
C47 C 0.78101(11) 0.34416(6) 0.31632(5) 0.0289(3) Uani 1 1 d . . . . .
C48 C 0.85864(13) 0.30236(6) 0.32705(6) 0.0332(3) Uani 1 1 d . . . . .
H48 H 0.8370 0.2660 0.3380 0.040 Uiso 1 1 calc R U . . .
C49 C 0.96778(12) 0.31328(6) 0.32185(6) 0.0350(3) Uani 1 1 d . . . . .
C50 C 0.99885(11) 0.36769(7) 0.30547(6) 0.0337(3) Uani 1 1 d . . . . .
H50 H 1.0717 0.3752 0.3015 0.040 Uiso 1 1 calc R U . . .
C51 C 0.92399(10) 0.41141(6) 0.29483(5) 0.0277(3) Uani 1 1 d . . . . .
C52 C 0.66393(13) 0.33037(7) 0.32274(7) 0.0409(3) Uani 1 1 d . . . . .
H52A H 0.6326 0.3585 0.3455 0.061 Uiso 1 1 calc R U . . .
H52B H 0.6575 0.2928 0.3384 0.061 Uiso 1 1 calc R U . . .
H52C H 0.6269 0.3309 0.2884 0.061 Uiso 1 1 calc R U . . .
C53 C 1.04896(16) 0.26658(8) 0.33510(8) 0.0519(5) Uani 1 1 d . . . . .
H53A H 1.0448 0.2562 0.3720 0.078 Uiso 1 1 calc R U . . .
H53B H 1.1202 0.2804 0.3285 0.078 Uiso 1 1 calc R U . . .
H53C H 1.0336 0.2334 0.3132 0.078 Uiso 1 1 calc R U . . .
C54 C 0.96077(11) 0.47064(7) 0.27974(6) 0.0355(3) Uani 1 1 d . . . . .
H54A H 0.9695 0.4939 0.3112 0.053 Uiso 1 1 calc R U . . .
H54B H 0.9080 0.4879 0.2558 0.053 Uiso 1 1 calc R U . . .
H54C H 1.0284 0.4680 0.2626 0.053 Uiso 1 1 calc R U . . .
C55 C 0.51900(10) 0.62365(6) 0.11547(5) 0.0244(2) Uani 1 1 d . . . . .
C56 C 0.52155(10) 0.68295(6) 0.10380(5) 0.0281(3) Uani 1 1 d . . . . .
C57 C 0.49079(11) 0.70146(7) 0.05266(6) 0.0332(3) Uani 1 1 d . . . . .
H57 H 0.4916 0.7407 0.0451 0.040 Uiso 1 1 calc R U . . .
C58 C 0.45892(12) 0.66310(7) 0.01257(6) 0.0362(3) Uani 1 1 d . . . . .
C59 C 0.45867(11) 0.60445(7) 0.02480(6) 0.0343(3) Uani 1 1 d . . . . .
H59 H 0.4389 0.5782 -0.0018 0.041 Uiso 1 1 calc R U . . .
C60 C 0.48697(10) 0.58406(6) 0.07540(5) 0.0285(3) Uani 1 1 d . . . . .
C61 C 0.55694(12) 0.72524(6) 0.14630(6) 0.0345(3) Uani 1 1 d . . . . .
H61A H 0.5111 0.7219 0.1761 0.052 Uiso 1 1 calc R U . . .
H61B H 0.5523 0.7636 0.1322 0.052 Uiso 1 1 calc R U . . .
H61C H 0.6301 0.7172 0.1577 0.052 Uiso 1 1 calc R U . . .
C62 C 0.42275(16) 0.68350(9) -0.04246(7) 0.0537(5) Uani 1 1 d . . . . .
H62A H 0.4167 0.7247 -0.0425 0.080 Uiso 1 1 calc R U . . .
H62B H 0.3539 0.6668 -0.0521 0.080 Uiso 1 1 calc R U . . .
H62C H 0.4746 0.6719 -0.0678 0.080 Uiso 1 1 calc R U . . .
C63 C 0.48096(13) 0.52099(6) 0.08844(6) 0.0373(3) Uani 1 1 d . . . . .
H63A H 0.5482 0.5087 0.1049 0.056 Uiso 1 1 calc R U . . .
H63B H 0.4671 0.4994 0.0562 0.056 Uiso 1 1 calc R U . . .
H63C H 0.4238 0.5145 0.1125 0.056 Uiso 1 1 calc R U . . .
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 C64 173.91(5) . . ?
C31 N3 C32 125.49(11) . . ?
C31 N3 C35 111.43(11) . . ?
C35 N3 C32 122.83(11) . . ?
C31 N4 C37 111.27(11) . . ?
C31 N4 C39 125.25(10) . . ?
C37 N4 C39 123.23(11) . . ?
C64 N5 C65 125.90(10) . . ?
C64 N5 C68 111.41(10) . . ?
C68 N5 C65 122.62(10) . . ?
C64 N6 C70 111.53(10) . . ?
C64 N6 C72 125.36(10) . . ?
C70 N6 C72 123.10(11) . . ?
N3 C31 Cu1 129.03(9) . . ?
N4 C31 Cu1 126.74(9) . . ?
N4 C31 N3 104.22(10) . . ?
N3 C32 H32 107.1 . . ?
N3 C32 C33 112.25(12) . . ?
N3 C32 C34 110.22(13) . . ?
C33 C32 H32 107.1 . . ?
C34 C32 H32 107.1 . . ?
C34 C32 C33 112.65(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.57(13) . . ?
C37 C35 N3 106.49(11) . . ?
C37 C35 C36 129.88(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 123.47(13) . . ?
C35 C37 N4 106.58(11) . . ?
C35 C37 C38 129.90(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39 107.4 . . ?
N4 C39 C40 109.59(11) . . ?
N4 C39 C41 112.19(11) . . ?
C40 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C41 C39 C40 112.64(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C64 Cu1 128.76(9) . . ?
N5 C64 N6 104.11(10) . . ?
N6 C64 Cu1 126.29(9) . . ?
N5 C65 H65 107.2 . . ?
N5 C65 C66 110.28(11) . . ?
N5 C65 C67 112.48(11) . . ?
C66 C65 H65 107.2 . . ?
C67 C65 H65 107.2 . . ?
C67 C65 C66 112.23(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 C69 123.67(12) . . ?
C70 C68 N5 106.47(11) . . ?
C70 C68 C69 129.84(12) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C70 C71 123.49(11) . . ?
C68 C70 N6 106.45(11) . . ?
C68 C70 C71 130.04(12) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N6 C72 H72 107.2 . . ?
N6 C72 C73 110.90(11) . . ?
N6 C72 C74 111.77(11) . . ?
C73 C72 H72 107.2 . . ?
C73 C72 C74 112.35(12) . . ?
C74 C72 H72 107.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 Si1 C13 114.30(6) . . ?
N1 Si1 C14 110.32(6) . . ?
N1 Si1 C15 112.25(5) . . ?
C14 Si1 C13 105.44(7) . . ?
C14 Si1 C15 108.96(7) . . ?
C15 Si1 C13 105.18(6) . . ?
N2 Si2 C16 113.22(5) . . ?
N2 Si2 C17 110.69(6) . . ?
N2 Si2 C18 112.03(5) . . ?
C17 Si2 C16 107.84(7) . . ?
C17 Si2 C18 105.18(6) . . ?
C18 Si2 C16 107.46(6) . . ?
N1 Al1 C42 103.51(5) . . ?
N1 Al1 C44 115.20(5) . . ?
N2 Al1 N1 110.05(4) . . ?
N2 Al1 C42 114.75(5) . . ?
N2 Al1 C44 104.23(5) . . ?
C42 Al1 C44 109.45(5) . . ?
Si1 N1 Al1 122.30(6) . . ?
C1 N1 Si1 117.76(8) . . ?
C1 N1 Al1 118.34(7) . . ?
Si2 N2 Al1 121.72(6) . . ?
C19 N2 Si2 116.75(8) . . ?
C19 N2 Al1 120.33(8) . . ?
C2 C1 N1 120.75(11) . . ?
C6 C1 N1 120.86(10) . . ?
C6 C1 C2 118.39(11) . . ?
C1 C2 C7 122.17(11) . . ?
C3 C2 C1 119.46(12) . . ?
C3 C2 C7 118.34(11) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.80(12) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.93(12) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.49(13) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C10 121.70(11) . . ?
C5 C6 C1 119.86(12) . . ?
C5 C6 C10 118.43(11) . . ?
C2 C7 H7 107.8 . . ?
C2 C7 C8 110.20(11) . . ?
C2 C7 C9 111.91(12) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 111.29(11) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 107.6 . . ?
C6 C10 C11 113.38(11) . . ?
C6 C10 C12 111.36(11) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.14(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 107.9 . . ?
Si1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 Si1 117.78(9) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
Si2 C16 H16A 107.8 . . ?
Si2 C16 H16B 107.8 . . ?
C15 C16 Si2 118.23(9) . . ?
C15 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
H16A C16 H16B 107.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.27(11) . . ?
C24 C19 N2 121.30(11) . . ?
C24 C19 C20 118.41(11) . . ?
C19 C20 C25 121.97(11) . . ?
C21 C20 C19 119.62(12) . . ?
C21 C20 C25 118.41(11) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.66(13) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.97(13) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.59(13) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C28 122.84(11) . . ?
C23 C24 C19 119.64(12) . . ?
C23 C24 C28 117.53(12) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.07(11) . . ?
C20 C25 C27 112.78(12) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 108.82(11) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C29 110.96(12) . . ?
C24 C28 C30 111.81(11) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 110.51(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C42 Al1 171.80(11) . . ?
C42 C43 C46 177.07(13) . . ?
C45 C44 Al1 172.66(11) . . ?
C44 C45 C55 175.30(13) . . ?
C47 C46 C43 119.69(12) . . ?
C47 C46 C51 120.04(12) . . ?
C51 C46 C43 120.25(12) . . ?
C46 C47 C52 121.02(12) . . ?
C48 C47 C46 119.15(13) . . ?
C48 C47 C52 119.83(13) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.78(14) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C53 119.56(16) . . ?
C50 C49 C48 118.49(13) . . ?
C50 C49 C53 121.94(15) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.92(13) . . ?
C51 C50 H50 119.0 . . ?
C46 C51 C54 120.83(12) . . ?
C50 C51 C46 118.62(13) . . ?
C50 C51 C54 120.53(13) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C45 121.09(12) . . ?
C56 C55 C60 119.85(12) . . ?
C60 C55 C45 119.02(12) . . ?
C55 C56 C61 119.97(12) . . ?
C57 C56 C55 119.06(13) . . ?
C57 C56 C61 120.96(13) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 121.97(14) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C59 117.99(13) . . ?
C57 C58 C62 121.78(15) . . ?
C59 C58 C62 120.21(16) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.09(14) . . ?
C60 C59 H59 119.0 . . ?
C55 C60 C63 119.71(12) . . ?
C59 C60 C55 119.02(13) . . ?
C59 C60 C63 121.24(13) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C31 1.9125(12) . ?
Cu1 C64 1.9143(12) . ?
N3 C31 1.3586(16) . ?
N3 C32 1.4832(17) . ?
N3 C35 1.3920(17) . ?
N4 C31 1.3566(16) . ?
N4 C37 1.3954(16) . ?
N4 C39 1.4779(16) . ?
N5 C64 1.3573(16) . ?
N5 C65 1.4798(16) . ?
N5 C68 1.3940(16) . ?
N6 C64 1.3582(16) . ?
N6 C70 1.3912(16) . ?
N6 C72 1.4813(16) . ?
C32 H32 0.9800 . ?
C32 C33 1.517(2) . ?
C32 C34 1.517(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.4953(18) . ?
C35 C37 1.349(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.4904(18) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.5224(18) . ?
C39 C41 1.5179(19) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C65 H65 0.9800 . ?
C65 C66 1.520(2) . ?
C65 C67 1.5176(19) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.4915(17) . ?
C68 C70 1.3522(19) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.4907(17) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72 0.9800 . ?
C72 C73 1.518(2) . ?
C72 C74 1.5182(19) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Si1 N1 1.7278(10) . ?
Si1 C13 1.8900(14) . ?
Si1 C14 1.8812(14) . ?
Si1 C15 1.8860(13) . ?
Si2 N2 1.7321(10) . ?
Si2 C16 1.8980(14) . ?
Si2 C17 1.8763(14) . ?
Si2 C18 1.8836(13) . ?
Al1 N1 1.8707(10) . ?
Al1 N2 1.8691(10) . ?
Al1 C42 1.9656(13) . ?
Al1 C44 1.9693(13) . ?
N1 C1 1.4381(15) . ?
N2 C19 1.4348(15) . ?
C1 C2 1.4154(17) . ?
C1 C6 1.4151(17) . ?
C2 C3 1.3987(18) . ?
C2 C7 1.5169(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3936(18) . ?
C6 C10 1.5155(17) . ?
C7 H7 0.9800 . ?
C7 C8 1.5305(18) . ?
C7 C9 1.5320(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.5297(18) . ?
C10 C12 1.5272(18) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.5397(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.4193(17) . ?
C19 C24 1.4155(18) . ?
C20 C21 1.3929(18) . ?
C20 C25 1.5177(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.3976(19) . ?
C24 C28 1.5193(18) . ?
C25 H25 0.9800 . ?
C25 C26 1.5261(18) . ?
C25 C27 1.5271(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.532(2) . ?
C28 C30 1.5319(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C42 C43 1.2135(19) . ?
C43 C46 1.4423(17) . ?
C44 C45 1.2127(19) . ?
C45 C55 1.4412(18) . ?
C46 C47 1.4074(19) . ?
C46 C51 1.4086(19) . ?
C47 C48 1.3867(19) . ?
C47 C52 1.502(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(2) . ?
C49 C50 1.388(2) . ?
C49 C53 1.5087(19) . ?
C50 H50 0.9300 . ?
C50 C51 1.395(2) . ?
C51 C54 1.502(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.4083(19) . ?
C55 C60 1.4086(19) . ?
C56 C57 1.393(2) . ?
C56 C61 1.503(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.390(2) . ?
C58 C59 1.396(2) . ?
C58 C62 1.512(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.388(2) . ?
C60 C63 1.503(2) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C35 C37 N4 -0.69(15) . . . . ?
N3 C35 C37 C38 176.64(13) . . . . ?
N5 C68 C70 N6 0.09(14) . . . . ?
N5 C68 C70 C71 -178.24(13) . . . . ?
C31 N3 C32 C33 -41.73(19) . . . . ?
C31 N3 C32 C34 84.72(16) . . . . ?
C31 N3 C35 C36 177.78(13) . . . . ?
C31 N3 C35 C37 0.37(16) . . . . ?
C31 N4 C37 C35 0.82(15) . . . . ?
C31 N4 C37 C38 -176.73(12) . . . . ?
C31 N4 C39 C40 78.34(15) . . . . ?
C31 N4 C39 C41 -47.57(17) . . . . ?
C32 N3 C31 Cu1 6.9(2) . . . . ?
C32 N3 C31 N4 -174.37(12) . . . . ?
C32 N3 C35 C36 -7.6(2) . . . . ?
C32 N3 C35 C37 175.03(12) . . . . ?
C35 N3 C31 Cu1 -178.60(10) . . . . ?
C35 N3 C31 N4 0.13(14) . . . . ?
C35 N3 C32 C33 144.37(13) . . . . ?
C35 N3 C32 C34 -89.18(16) . . . . ?
C36 C35 C37 N4 -177.88(15) . . . . ?
C36 C35 C37 C38 -0.6(3) . . . . ?
C37 N4 C31 Cu1 178.19(9) . . . . ?
C37 N4 C31 N3 -0.57(14) . . . . ?
C37 N4 C39 C40 -95.44(14) . . . . ?
C37 N4 C39 C41 138.66(13) . . . . ?
C39 N4 C31 Cu1 3.78(18) . . . . ?
C39 N4 C31 N3 -174.98(11) . . . . ?
C39 N4 C37 C35 175.36(11) . . . . ?
C39 N4 C37 C38 -2.18(19) . . . . ?
C64 N5 C65 C66 89.58(15) . . . . ?
C64 N5 C65 C67 -36.53(18) . . . . ?
C64 N5 C68 C69 -177.69(12) . . . . ?
C64 N5 C68 C70 0.98(15) . . . . ?
C64 N6 C70 C68 -1.13(15) . . . . ?
C64 N6 C70 C71 177.34(12) . . . . ?
C64 N6 C72 C73 -87.81(15) . . . . ?
C64 N6 C72 C74 38.40(17) . . . . ?
C65 N5 C64 Cu1 -8.61(19) . . . . ?
C65 N5 C64 N6 -178.53(11) . . . . ?
C65 N5 C68 C69 -0.66(19) . . . . ?
C65 N5 C68 C70 178.01(11) . . . . ?
C68 N5 C64 Cu1 168.30(9) . . . . ?
C68 N5 C64 N6 -1.61(14) . . . . ?
C68 N5 C65 C66 -87.00(14) . . . . ?
C68 N5 C65 C67 146.88(12) . . . . ?
C69 C68 C70 N6 178.64(13) . . . . ?
C69 C68 C70 C71 0.3(2) . . . . ?
C70 N6 C64 Cu1 -168.57(9) . . . . ?
C70 N6 C64 N5 1.67(14) . . . . ?
C70 N6 C72 C73 92.79(15) . . . . ?
C70 N6 C72 C74 -140.99(13) . . . . ?
C72 N6 C64 Cu1 11.97(18) . . . . ?
C72 N6 C64 N5 -177.78(11) . . . . ?
C72 N6 C70 C68 178.34(11) . . . . ?
C72 N6 C70 C71 -3.19(19) . . . . ?
Si1 N1 C1 C2 -80.68(12) . . . . ?
Si1 N1 C1 C6 98.87(11) . . . . ?
Si1 C15 C16 Si2 -78.33(12) . . . . ?
Si2 N2 C19 C20 93.87(12) . . . . ?
Si2 N2 C19 C24 -84.49(13) . . . . ?
Al1 N1 C1 C2 85.26(12) . . . . ?
Al1 N1 C1 C6 -95.18(12) . . . . ?
Al1 N2 C19 C20 -98.46(12) . . . . ?
Al1 N2 C19 C24 83.17(13) . . . . ?
N1 Si1 C15 C16 24.45(12) . . . . ?
N1 Al1 N2 Si2 -41.61(8) . . . . ?
N1 Al1 N2 C19 151.35(9) . . . . ?
N1 C1 C2 C3 176.82(11) . . . . ?
N1 C1 C2 C7 -5.03(17) . . . . ?
N1 C1 C6 C5 -177.72(11) . . . . ?
N1 C1 C6 C10 1.15(17) . . . . ?
N2 Si2 C16 C15 22.06(12) . . . . ?
N2 Al1 N1 Si1 -46.54(7) . . . . ?
N2 Al1 N1 C1 148.18(8) . . . . ?
N2 C19 C20 C21 -174.54(11) . . . . ?
N2 C19 C20 C25 5.91(17) . . . . ?
N2 C19 C24 C23 175.46(12) . . . . ?
N2 C19 C24 C28 -4.69(18) . . . . ?
C1 C2 C3 C4 1.7(2) . . . . ?
C1 C2 C7 C8 -111.91(13) . . . . ?
C1 C2 C7 C9 123.69(13) . . . . ?
C1 C6 C10 C11 133.66(12) . . . . ?
C1 C6 C10 C12 -102.79(14) . . . . ?
C2 C1 C6 C5 1.85(17) . . . . ?
C2 C1 C6 C10 -179.28(11) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C2 C7 C8 66.26(15) . . . . ?
C3 C2 C7 C9 -58.13(16) . . . . ?
C3 C4 C5 C6 -1.3(2) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C10 -178.71(12) . . . . ?
C5 C6 C10 C11 -47.46(16) . . . . ?
C5 C6 C10 C12 76.09(15) . . . . ?
C6 C1 C2 C3 -2.75(17) . . . . ?
C6 C1 C2 C7 175.40(11) . . . . ?
C7 C2 C3 C4 -176.55(13) . . . . ?
C13 Si1 N1 Al1 -59.32(8) . . . . ?
C13 Si1 N1 C1 106.03(10) . . . . ?
C13 Si1 C15 C16 149.32(10) . . . . ?
C14 Si1 N1 Al1 -177.92(7) . . . . ?
C14 Si1 N1 C1 -12.57(11) . . . . ?
C14 Si1 C15 C16 -98.04(11) . . . . ?
C15 Si1 N1 Al1 60.36(8) . . . . ?
C15 Si1 N1 C1 -134.29(9) . . . . ?
C16 Si2 N2 Al1 59.34(8) . . . . ?
C16 Si2 N2 C19 -133.18(9) . . . . ?
C17 Si2 N2 Al1 -179.44(7) . . . . ?
C17 Si2 N2 C19 -11.95(11) . . . . ?
C17 Si2 C16 C15 -100.76(11) . . . . ?
C18 Si2 N2 Al1 -62.39(8) . . . . ?
C18 Si2 N2 C19 105.10(9) . . . . ?
C18 Si2 C16 C15 146.31(10) . . . . ?
C19 C20 C21 C22 -2.1(2) . . . . ?
C19 C20 C25 C26 124.99(13) . . . . ?
C19 C20 C25 C27 -111.79(14) . . . . ?
C19 C24 C28 C29 -114.44(14) . . . . ?
C19 C24 C28 C30 121.68(14) . . . . ?
C20 C19 C24 C23 -2.93(18) . . . . ?
C20 C19 C24 C28 176.91(11) . . . . ?
C20 C21 C22 C23 -0.7(2) . . . . ?
C21 C20 C25 C26 -54.56(16) . . . . ?
C21 C20 C25 C27 68.65(16) . . . . ?
C21 C22 C23 C24 1.7(2) . . . . ?
C22 C23 C24 C19 0.2(2) . . . . ?
C22 C23 C24 C28 -179.70(14) . . . . ?
C23 C24 C28 C29 65.41(16) . . . . ?
C23 C24 C28 C30 -58.47(17) . . . . ?
C24 C19 C20 C21 3.87(18) . . . . ?
C24 C19 C20 C25 -175.68(11) . . . . ?
C25 C20 C21 C22 177.48(13) . . . . ?
C42 Al1 N1 Si1 -169.64(6) . . . . ?
C42 Al1 N1 C1 25.08(10) . . . . ?
C42 Al1 N2 Si2 74.63(8) . . . . ?
C42 Al1 N2 C19 -92.41(10) . . . . ?
C43 C46 C47 C48 -178.66(12) . . . . ?
C43 C46 C47 C52 0.95(19) . . . . ?
C43 C46 C51 C50 179.40(12) . . . . ?
C43 C46 C51 C54 0.98(18) . . . . ?
C44 Al1 N1 Si1 70.91(8) . . . . ?
C44 Al1 N1 C1 -94.36(9) . . . . ?
C44 Al1 N2 Si2 -165.68(6) . . . . ?
C44 Al1 N2 C19 27.28(10) . . . . ?
C45 C55 C56 C57 -176.78(12) . . . . ?
C45 C55 C56 C61 3.13(18) . . . . ?
C45 C55 C60 C59 177.84(12) . . . . ?
C45 C55 C60 C63 -0.42(18) . . . . ?
C46 C47 C48 C49 -0.1(2) . . . . ?
C47 C46 C51 C50 1.25(18) . . . . ?
C47 C46 C51 C54 -177.17(12) . . . . ?
C47 C48 C49 C50 0.0(2) . . . . ?
C47 C48 C49 C53 178.78(14) . . . . ?
C48 C49 C50 C51 0.8(2) . . . . ?
C49 C50 C51 C46 -1.4(2) . . . . ?
C49 C50 C51 C54 177.03(13) . . . . ?
C51 C46 C47 C48 -0.51(19) . . . . ?
C51 C46 C47 C52 179.10(13) . . . . ?
C52 C47 C48 C49 -179.76(14) . . . . ?
C53 C49 C50 C51 -177.95(13) . . . . ?
C55 C56 C57 C58 -0.8(2) . . . . ?
C56 C55 C60 C59 0.19(19) . . . . ?
C56 C55 C60 C63 -178.06(12) . . . . ?
C56 C57 C58 C59 -0.2(2) . . . . ?
C56 C57 C58 C62 178.34(14) . . . . ?
C57 C58 C59 C60 1.3(2) . . . . ?
C58 C59 C60 C55 -1.3(2) . . . . ?
C58 C59 C60 C63 176.97(14) . . . . ?
C60 C55 C56 C57 0.82(18) . . . . ?
C60 C55 C56 C61 -179.28(12) . . . . ?
C61 C56 C57 C58 179.27(13) . . . . ?
C62 C58 C59 C60 -177.30(15) . . . . ?
