#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:58:35 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566934.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_1566934
loop_
_publ_author_name
'Graziano, Brendan J.'
'Scott, Thais R.'
'Vollmer, Matthew V.'
'Dorantes, Michael J.'
'Young, Jr, Victor G'
'Bill, Eckhard'
'Gagliardi, Laura'
'Lu, Connie C.'
_publ_section_title
;
 One-electron bonds in copper-aluminum and copper-gallium complexes.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6525
_journal_page_last               6531
_journal_paper_doi               10.1039/d2sc01998a
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C39 H60 Al Cu N4 P3, C2 H5 O0.5'
_chemical_formula_sum            'C41 H65 Al Cu N4 O0.5 P3'
_chemical_formula_weight         805.40
_chemical_name_common            LAlCu
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-08 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                70.906(2)
_cell_angle_beta                 82.680(2)
_cell_angle_gamma                80.584(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2148(7)
_cell_length_b                   14.0921(10)
_cell_length_c                   14.3396(9)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      2.29
_cell_volume                     2106.0(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B.,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.194
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.9464
_exptl_transmission_factor_min   0.9335
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         15939
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0332
_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)+(0.0431P)²+0.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13069
_reflns_number_total             15939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01998a2.cif
_cod_data_source_block           mo_18178_0m_a
_cod_depositor_comments
'Adding full bibliography for 1566932--1566937.cif.'
_cod_original_formula_sum        'C41 H65 Al Cu N4 O0.50 P3'
_cod_database_code               1566934
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.28952(2) 0.16935(2) 0.15928(2) 0.01004(4) Uani 1 1 d . . . . .
P1 P 0.20439(3) 0.30017(2) 0.03890(2) 0.01257(6) Uani 1 1 d . . . . .
P2 P 0.47109(3) 0.17499(2) 0.20655(2) 0.01149(6) Uani 1 1 d . . . . .
P3 P 0.17955(3) 0.04544(2) 0.24962(2) 0.01107(6) Uani 1 1 d . . . . .
Al1 Al 0.19909(3) 0.26581(3) 0.27804(2) 0.00858(6) Uani 1 1 d . . . . .
N1 N 0.12304(8) 0.34669(7) 0.37427(7) 0.00878(16) Uani 1 1 d . . . . .
N2 N 0.16598(9) 0.39408(7) 0.18158(7) 0.01097(17) Uani 1 1 d . . . . .
N3 N 0.33541(9) 0.24229(8) 0.35127(7) 0.01081(17) Uani 1 1 d . . . . .
N4 N 0.07071(9) 0.18848(7) 0.33684(7) 0.01098(17) Uani 1 1 d . . . . .
C1 C 0.14515(10) 0.45107(8) 0.32205(8) 0.01024(19) Uani 1 1 d . . . . .
C2 C 0.14958(11) 0.52160(9) 0.36882(9) 0.0138(2) Uani 1 1 d . . . . .
H2 H 0.139397 0.502940 0.439001 0.017 Uiso 1 1 calc R U . . .
C3 C 0.16901(12) 0.62036(10) 0.31326(10) 0.0167(2) Uani 1 1 d . . . . .
H3 H 0.172657 0.669319 0.344917 0.020 Uiso 1 1 calc R U . . .
C4 C 0.18288(12) 0.64556(9) 0.21083(10) 0.0170(2) Uani 1 1 d . . . . .
H4 H 0.194597 0.712918 0.172347 0.020 Uiso 1 1 calc R U . . .
C5 C 0.18000(11) 0.57427(9) 0.16310(9) 0.0142(2) Uani 1 1 d . . . . .
H5 H 0.189614 0.593665 0.092870 0.017 Uiso 1 1 calc R U . . .
C6 C 0.16298(10) 0.47382(9) 0.21809(8) 0.01090(19) Uani 1 1 d . . . . .
C7 C 0.18145(11) 0.41747(9) 0.07495(8) 0.0134(2) Uani 1 1 d . . . . .
H00M H 0.252354 0.454703 0.048751 0.016 Uiso 1 1 calc R U . . .
H00N H 0.108839 0.461719 0.045432 0.016 Uiso 1 1 calc R U . . .
C8 C 0.29302(14) 0.34555(10) -0.08323(9) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.362934 0.374086 -0.070280 0.025 Uiso 1 1 calc R U . . .
C9 C 0.22368(17) 0.43222(12) -0.16131(10) 0.0309(4) Uani 1 1 d . . . . .
H01Y H 0.278945 0.457749 -0.219816 0.046 Uiso 1 1 calc R U . . .
H01Z H 0.190943 0.487087 -0.133664 0.046 Uiso 1 1 calc R U . . .
H010 H 0.156971 0.407029 -0.180196 0.046 Uiso 1 1 calc R U . . .
C10 C 0.34847(16) 0.25825(12) -0.12310(11) 0.0279(3) Uani 1 1 d . . . . .
H01M H 0.406308 0.282828 -0.180014 0.042 Uiso 1 1 calc R U . . .
H01N H 0.284032 0.231957 -0.143687 0.042 Uiso 1 1 calc R U . . .
H01O H 0.390562 0.204122 -0.071099 0.042 Uiso 1 1 calc R U . . .
C11 C 0.04874(13) 0.30224(10) 0.00580(10) 0.0183(2) Uani 1 1 d . . . . .
H11 H 0.026348 0.369895 -0.043679 0.022 Uiso 1 1 calc R U . . .
C12 C -0.04247(13) 0.29345(11) 0.09596(11) 0.0225(3) Uani 1 1 d . . . . .
H01A H -0.124955 0.305286 0.075098 0.034 Uiso 1 1 calc R U . . .
H01B H -0.032924 0.343969 0.126983 0.034 Uiso 1 1 calc R U . . .
H01C H -0.028055 0.225471 0.143643 0.034 Uiso 1 1 calc R U . . .
C13 C 0.04160(16) 0.22216(11) -0.04330(12) 0.0273(3) Uani 1 1 d . . . . .
H01J H -0.043553 0.215269 -0.045100 0.041 Uiso 1 1 calc R U . . .
H01K H 0.083936 0.157059 -0.005275 0.041 Uiso 1 1 calc R U . . .
H01L H 0.079852 0.242827 -0.110968 0.041 Uiso 1 1 calc R U . . .
C14 C 0.18928(10) 0.29962(9) 0.46304(8) 0.01026(19) Uani 1 1 d . . . . .
C15 C 0.14457(11) 0.30545(10) 0.55530(8) 0.0134(2) Uani 1 1 d . . . . .
H15 H 0.064536 0.337252 0.564866 0.016 Uiso 1 1 calc R U . . .
C16 C 0.21755(12) 0.26432(11) 0.63488(9) 0.0178(2) Uani 1 1 d . . . . .
H16 H 0.187958 0.268194 0.698794 0.021 Uiso 1 1 calc R U . . .
C17 C 0.33388(12) 0.21776(11) 0.61892(9) 0.0191(2) Uani 1 1 d . . . . .
H17 H 0.384563 0.191397 0.672289 0.023 Uiso 1 1 calc R U . . .
C18 C 0.37805(11) 0.20880(10) 0.52636(9) 0.0159(2) Uani 1 1 d . . . . .
H18 H 0.457543 0.175576 0.517730 0.019 Uiso 1 1 calc R U . . .
C019 C 0.60746(15) 0.27386(14) 0.03227(12) 0.0301(3) Uani 1 1 d . . . . .
H01P H 0.637275 0.337885 -0.006865 0.045 Uiso 1 1 calc R U . . .
H01Q H 0.539580 0.263997 0.001115 0.045 Uiso 1 1 calc R U . . .
H01R H 0.672900 0.217779 0.035436 0.045 Uiso 1 1 calc R U . . .
C19 C 0.30555(10) 0.24868(9) 0.44566(8) 0.01069(19) Uani 1 1 d . . . . .
C20 C 0.45509(10) 0.19207(9) 0.33143(9) 0.0126(2) Uani 1 1 d . . . . .
H00C H 0.468760 0.125100 0.382547 0.015 Uiso 1 1 calc R U . . .
H00D H 0.517293 0.232896 0.335007 0.015 Uiso 1 1 calc R U . . .
C22 C 0.56472(12) 0.27685(11) 0.13713(10) 0.0205(3) Uani 1 1 d . . . . .
H22 H 0.638457 0.266314 0.173684 0.025 Uiso 1 1 calc R U . . .
C23 C 0.49582(14) 0.38064(11) 0.13443(13) 0.0294(3) Uani 1 1 d . . . . .
H011 H 0.550135 0.432545 0.105693 0.044 Uiso 1 1 calc R U . . .
H015 H 0.466357 0.380186 0.201903 0.044 Uiso 1 1 calc R U . . .
H016 H 0.426829 0.395713 0.093976 0.044 Uiso 1 1 calc R U . . .
C24 C 0.70214(13) 0.06200(13) 0.26322(13) 0.0274(3) Uani 1 1 d . . . . .
H01G H 0.748220 -0.005850 0.283383 0.041 Uiso 1 1 calc R U . . .
H01H H 0.687919 0.088558 0.319435 0.041 Uiso 1 1 calc R U . . .
H01I H 0.748249 0.106975 0.208689 0.041 Uiso 1 1 calc R U . . .
C25 C 0.58027(11) 0.05625(10) 0.22905(10) 0.0167(2) Uani 1 1 d . . . . .
H25 H 0.541200 0.004694 0.285225 0.020 Uiso 1 1 calc R U . . .
C26 C 0.59760(14) 0.01425(12) 0.14169(11) 0.0264(3) Uani 1 1 d . . . . .
H01S H 0.643603 -0.053665 0.161125 0.040 Uiso 1 1 calc R U . . .
H01T H 0.642115 0.058929 0.085686 0.040 Uiso 1 1 calc R U . . .
H01U H 0.518186 0.010600 0.122320 0.040 Uiso 1 1 calc R U . . .
C27 C -0.00509(10) 0.33253(9) 0.38826(8) 0.01029(19) Uani 1 1 d . . . . .
C28 C -0.09702(11) 0.40042(9) 0.41231(9) 0.0134(2) Uani 1 1 d . . . . .
H28 H -0.079079 0.461612 0.418411 0.016 Uiso 1 1 calc R U . . .
C29 C -0.21664(11) 0.37909(10) 0.42769(9) 0.0163(2) Uani 1 1 d . . . . .
H29 H -0.280710 0.425201 0.444520 0.020 Uiso 1 1 calc R U . . .
C30 C -0.24004(11) 0.28943(11) 0.41793(10) 0.0170(2) Uani 1 1 d . . . . .
H30 H -0.320834 0.273478 0.430324 0.020 Uiso 1 1 calc R U . . .
C31 C -0.14790(11) 0.22184(10) 0.39033(9) 0.0154(2) Uani 1 1 d . . . . .
H31 H -0.166724 0.161127 0.383747 0.019 Uiso 1 1 calc R U . . .
C32 C -0.02739(10) 0.24328(9) 0.37225(8) 0.01110(19) Uani 1 1 d . . . . .
C33 C 0.04833(10) 0.09664(9) 0.32098(9) 0.0126(2) Uani 1 1 d . . . . .
H00A H -0.025095 0.111139 0.284387 0.015 Uiso 1 1 calc R U . . .
H33 H 0.033102 0.045009 0.385788 0.015 Uiso 1 1 calc R U . . .
C34 C 0.29232(12) -0.02602(10) 0.42510(10) 0.0186(2) Uani 1 1 d . . . . .
H01D H 0.317487 -0.083607 0.482344 0.028 Uiso 1 1 calc R U . . .
H01E H 0.228834 0.020467 0.447053 0.028 Uiso 1 1 calc R U . . .
H01F H 0.362123 0.009584 0.393286 0.028 Uiso 1 1 calc R U . . .
C35 C 0.24320(11) -0.06424(9) 0.35115(9) 0.0149(2) Uani 1 1 d . . . . .
H35 H 0.174937 -0.103012 0.386753 0.018 Uiso 1 1 calc R U . . .
C36 C 0.33929(12) -0.13691(10) 0.31410(11) 0.0199(2) Uani 1 1 d . . . . .
H00F H 0.375509 -0.189008 0.370757 0.030 Uiso 1 1 calc R U . . .
H00G H 0.402484 -0.099136 0.271376 0.030 Uiso 1 1 calc R U . . .
H00L H 0.301414 -0.169127 0.276424 0.030 Uiso 1 1 calc R U . . .
C37 C 0.02437(12) -0.09533(10) 0.24465(11) 0.0214(3) Uani 1 1 d . . . . .
H00S H -0.027933 -0.111734 0.203833 0.032 Uiso 1 1 calc R U . . .
H00T H -0.025675 -0.072844 0.296610 0.032 Uiso 1 1 calc R U . . .
H37 H 0.080488 -0.155608 0.275054 0.032 Uiso 1 1 calc R U . . .
C38 C 0.09649(12) -0.01080(9) 0.17982(10) 0.0157(2) Uani 1 1 d . . . . .
H38 H 0.034975 0.045215 0.145017 0.019 Uiso 1 1 calc R U . . .
C39 C 0.17824(13) -0.04218(11) 0.09790(11) 0.0218(3) Uani 1 1 d . . . . .
H01V H 0.128020 -0.054983 0.053250 0.033 Uiso 1 1 calc R U . . .
H01W H 0.232639 -0.103919 0.127574 0.033 Uiso 1 1 calc R U . . .
H01X H 0.226346 0.012291 0.060487 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4777(3) 0.5016(3) 0.3196(3) 0.0355(8) Uani 0.5 1 d D . P A -1
H40A H 0.471439 0.547894 0.251978 0.053 Uiso 0.5 1 calc R U P A -1
H40B H 0.402107 0.471720 0.343112 0.053 Uiso 0.5 1 calc R U P A -1
H40C H 0.545317 0.447692 0.320408 0.053 Uiso 0.5 1 calc R U P A -1
C41 C 0.4994(3) 0.5589(3) 0.3861(3) 0.0271(6) Uani 0.5 1 d D . P A -1
H41A H 0.577584 0.586682 0.364750 0.033 Uiso 0.5 1 calc R U P A -1
H41B H 0.433982 0.616092 0.382664 0.033 Uiso 0.5 1 calc R U P A -1
O1 O 0.5019(4) 0.4923(3) 0.4839(2) 0.0238(6) Uani 0.5 1 d D . P A -1
C42 C 0.5421(3) 0.5335(3) 0.5506(3) 0.0279(6) Uani 0.5 1 d D . P A -1
H42A H 0.491691 0.598562 0.549084 0.033 Uiso 0.5 1 calc R U P A -1
H42B H 0.627431 0.546196 0.531624 0.033 Uiso 0.5 1 calc R U P A -1
C43 C 0.5310(4) 0.4581(4) 0.6529(3) 0.0419(9) Uani 0.5 1 d D . P A -1
H43A H 0.560069 0.484089 0.700253 0.063 Uiso 0.5 1 calc R U P A -1
H43B H 0.579857 0.393652 0.653185 0.063 Uiso 0.5 1 calc R U P A -1
H43C H 0.445890 0.447568 0.671617 0.063 Uiso 0.5 1 calc R U P A -1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P1 Cu1 P2 120.083(14) . . ?
P1 Cu1 P3 119.569(13) . . ?
P2 Cu1 P3 119.529(13) . . ?
P1 Cu1 Al1 87.062(13) . . ?
P2 Cu1 Al1 86.603(12) . . ?
P3 Cu1 Al1 87.314(13) . . ?
C7 P1 C11 99.54(6) . . ?
C7 P1 C8 99.58(6) . . ?
C11 P1 C8 104.14(6) . . ?
C7 P1 Cu1 110.13(4) . . ?
C11 P1 Cu1 120.91(4) . . ?
C8 P1 Cu1 118.89(5) . . ?
C22 P2 C25 104.26(6) . . ?
C22 P2 C20 100.00(6) . . ?
C25 P2 C20 100.43(6) . . ?
C22 P2 Cu1 121.72(5) . . ?
C25 P2 Cu1 116.40(4) . . ?
C20 P2 Cu1 110.87(4) . . ?
C35 P3 C33 99.52(6) . . ?
C35 P3 C38 104.84(6) . . ?
C33 P3 C38 99.56(6) . . ?
C35 P3 Cu1 122.00(4) . . ?
C33 P3 Cu1 110.52(4) . . ?
C38 P3 Cu1 116.86(4) . . ?
N3 Al1 N4 117.41(5) . . ?
N3 Al1 N2 118.27(5) . . ?
N4 Al1 N2 119.33(5) . . ?
N3 Al1 N1 82.77(4) . . ?
N4 Al1 N1 82.56(4) . . ?
N2 Al1 N1 82.26(4) . . ?
N3 Al1 Cu1 97.95(3) . . ?
N4 Al1 Cu1 97.46(3) . . ?
N2 Al1 Cu1 97.01(3) . . ?
N1 Al1 Cu1 179.17(3) . . ?
C1 N1 C27 113.87(9) . . ?
C1 N1 C14 113.38(9) . . ?
C27 N1 C14 114.55(9) . . ?
C1 N1 Al1 104.88(7) . . ?
C27 N1 Al1 104.15(7) . . ?
C14 N1 Al1 104.54(7) . . ?
C6 N2 C7 116.53(9) . . ?
C6 N2 Al1 113.02(7) . . ?
C7 N2 Al1 127.36(8) . . ?
C19 N3 C20 117.25(9) . . ?
C19 N3 Al1 113.11(7) . . ?
C20 N3 Al1 127.01(8) . . ?
C32 N4 C33 116.57(9) . . ?
C32 N4 Al1 112.68(8) . . ?
C33 N4 Al1 127.49(8) . . ?
C2 C1 C6 122.35(11) . . ?
C2 C1 N1 123.75(10) . . ?
C6 C1 N1 113.89(9) . . ?
C1 C2 C3 120.15(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.63(11) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.52(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 120.58(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C5 126.92(10) . . ?
N2 C6 C1 116.32(10) . . ?
C5 C6 C1 116.72(10) . . ?
N2 C7 P1 111.05(8) . . ?
N2 C7 H00M 109.4 . . ?
P1 C7 H00M 109.4 . . ?
N2 C7 H00N 109.4 . . ?
P1 C7 H00N 109.4 . . ?
H00M C7 H00N 108.0 . . ?
C10 C8 C9 111.80(12) . . ?
C10 C8 P1 111.97(10) . . ?
C9 C8 P1 114.31(10) . . ?
C10 C8 H8 106.0 . . ?
C9 C8 H8 106.0 . . ?
P1 C8 H8 106.0 . . ?
C8 C9 H01Y 109.5 . . ?
C8 C9 H01Z 109.5 . . ?
H01Y C9 H01Z 109.5 . . ?
C8 C9 H010 109.5 . . ?
H01Y C9 H010 109.5 . . ?
H01Z C9 H010 109.5 . . ?
C8 C10 H01M 109.5 . . ?
C8 C10 H01N 109.5 . . ?
H01M C10 H01N 109.5 . . ?
C8 C10 H01O 109.5 . . ?
H01M C10 H01O 109.5 . . ?
H01N C10 H01O 109.5 . . ?
C12 C11 C13 111.82(12) . . ?
C12 C11 P1 110.71(9) . . ?
C13 C11 P1 112.60(10) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 H11 107.1 . . ?
P1 C11 H11 107.1 . . ?
C11 C12 H01A 109.5 . . ?
C11 C12 H01B 109.5 . . ?
H01A C12 H01B 109.5 . . ?
C11 C12 H01C 109.5 . . ?
H01A C12 H01C 109.5 . . ?
H01B C12 H01C 109.5 . . ?
C11 C13 H01J 109.5 . . ?
C11 C13 H01K 109.5 . . ?
H01J C13 H01K 109.5 . . ?
C11 C13 H01L 109.5 . . ?
H01J C13 H01L 109.5 . . ?
H01K C13 H01L 109.5 . . ?
C15 C14 C19 122.49(11) . . ?
C15 C14 N1 123.52(10) . . ?
C19 C14 N1 113.99(9) . . ?
C14 C15 C16 119.71(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 118.93(11) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.52(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 120.39(11) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C22 C019 H01P 109.5 . . ?
C22 C019 H01Q 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
C22 C019 H01R 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 109.5 . . ?
N3 C19 C18 126.74(11) . . ?
N3 C19 C14 116.40(10) . . ?
C18 C19 C14 116.86(10) . . ?
N3 C20 P2 111.01(8) . . ?
N3 C20 H00C 109.4 . . ?
P2 C20 H00C 109.4 . . ?
N3 C20 H00D 109.4 . . ?
P2 C20 H00D 109.4 . . ?
H00C C20 H00D 108.0 . . ?
C23 C22 C019 110.69(13) . . ?
C23 C22 P2 110.52(9) . . ?
C019 C22 P2 112.57(10) . . ?
C23 C22 H22 107.6 . . ?
C019 C22 H22 107.6 . . ?
P2 C22 H22 107.6 . . ?
C22 C23 H011 109.5 . . ?
C22 C23 H015 109.5 . . ?
H011 C23 H015 109.5 . . ?
C22 C23 H016 109.5 . . ?
H011 C23 H016 109.5 . . ?
H015 C23 H016 109.5 . . ?
C25 C24 H01G 109.5 . . ?
C25 C24 H01H 109.5 . . ?
H01G C24 H01H 109.5 . . ?
C25 C24 H01I 109.5 . . ?
H01G C24 H01I 109.5 . . ?
H01H C24 H01I 109.5 . . ?
C26 C25 C24 111.51(11) . . ?
C26 C25 P2 112.40(10) . . ?
C24 C25 P2 115.07(10) . . ?
C26 C25 H25 105.7 . . ?
C24 C25 H25 105.7 . . ?
P2 C25 H25 105.7 . . ?
C25 C26 H01S 109.5 . . ?
C25 C26 H01T 109.5 . . ?
H01S C26 H01T 109.5 . . ?
C25 C26 H01U 109.5 . . ?
H01S C26 H01U 109.5 . . ?
H01T C26 H01U 109.5 . . ?
C28 C27 C32 122.42(11) . . ?
C28 C27 N1 123.73(10) . . ?
C32 C27 N1 113.83(10) . . ?
C27 C28 C29 119.89(11) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 118.74(11) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.70(11) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 120.29(11) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N4 C32 C31 126.75(11) . . ?
N4 C32 C27 116.44(10) . . ?
C31 C32 C27 116.76(11) . . ?
N4 C33 P3 111.50(8) . . ?
N4 C33 H00A 109.3 . . ?
P3 C33 H00A 109.3 . . ?
N4 C33 H33 109.3 . . ?
P3 C33 H33 109.3 . . ?
H00A C33 H33 108.0 . . ?
C35 C34 H01D 109.5 . . ?
C35 C34 H01E 109.5 . . ?
H01D C34 H01E 109.5 . . ?
C35 C34 H01F 109.5 . . ?
H01D C34 H01F 109.5 . . ?
H01E C34 H01F 109.5 . . ?
C34 C35 C36 111.55(11) . . ?
C34 C35 P3 109.48(9) . . ?
C36 C35 P3 113.18(9) . . ?
C34 C35 H35 107.5 . . ?
C36 C35 H35 107.5 . . ?
P3 C35 H35 107.5 . . ?
C35 C36 H00F 109.5 . . ?
C35 C36 H00G 109.5 . . ?
H00F C36 H00G 109.5 . . ?
C35 C36 H00L 109.5 . . ?
H00F C36 H00L 109.5 . . ?
H00G C36 H00L 109.5 . . ?
C38 C37 H00S 109.5 . . ?
C38 C37 H00T 109.5 . . ?
H00S C37 H00T 109.5 . . ?
C38 C37 H37 109.5 . . ?
H00S C37 H37 109.5 . . ?
H00T C37 H37 109.5 . . ?
C37 C38 C39 111.90(11) . . ?
C37 C38 P3 114.73(9) . . ?
C39 C38 P3 112.42(9) . . ?
C37 C38 H38 105.6 . . ?
C39 C38 H38 105.6 . . ?
P3 C38 H38 105.6 . . ?
C38 C39 H01V 109.5 . . ?
C38 C39 H01W 109.5 . . ?
H01V C39 H01W 109.5 . . ?
C38 C39 H01X 109.5 . . ?
H01V C39 H01X 109.5 . . ?
H01W C39 H01X 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C40 108.6(3) . . ?
O1 C41 H41A 110.0 . . ?
C40 C41 H41A 110.0 . . ?
O1 C41 H41B 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
C41 O1 C42 113.5(4) . . ?
O1 C42 C43 107.8(4) . . ?
O1 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O1 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 P1 2.2476(4) . ?
Cu1 P2 2.2477(4) . ?
Cu1 P3 2.2508(3) . ?
Cu1 Al1 2.5298(4) . ?
P1 C7 1.8580(12) . ?
P1 C11 1.8597(13) . ?
P1 C8 1.8697(13) . ?
P2 C22 1.8564(13) . ?
P2 C25 1.8655(13) . ?
P2 C20 1.8662(12) . ?
P3 C35 1.8573(13) . ?
P3 C33 1.8668(12) . ?
P3 C38 1.8697(13) . ?
Al1 N3 1.8882(10) . ?
Al1 N4 1.8906(10) . ?
Al1 N2 1.8957(10) . ?
Al1 N1 2.0836(10) . ?
N1 C1 1.4619(15) . ?
N1 C27 1.4625(14) . ?
N1 C14 1.4627(14) . ?
N2 C6 1.3806(15) . ?
N2 C7 1.4485(14) . ?
N3 C19 1.3808(14) . ?
N3 C20 1.4515(15) . ?
N4 C32 1.3788(15) . ?
N4 C33 1.4502(15) . ?
C1 C2 1.3787(16) . ?
C1 C6 1.4132(15) . ?
C2 C3 1.3960(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3880(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3945(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4078(16) . ?
C5 H5 0.9500 . ?
C7 H00M 0.9900 . ?
C7 H00N 0.9900 . ?
C8 C10 1.5317(19) . ?
C8 C9 1.538(2) . ?
C8 H8 1.0000 . ?
C9 H01Y 0.9800 . ?
C9 H01Z 0.9800 . ?
C9 H010 0.9800 . ?
C10 H01M 0.9800 . ?
C10 H01N 0.9800 . ?
C10 H01O 0.9800 . ?
C11 C12 1.527(2) . ?
C11 C13 1.5294(19) . ?
C11 H11 1.0000 . ?
C12 H01A 0.9800 . ?
C12 H01B 0.9800 . ?
C12 H01C 0.9800 . ?
C13 H01J 0.9800 . ?
C13 H01K 0.9800 . ?
C13 H01L 0.9800 . ?
C14 C15 1.3774(15) . ?
C14 C19 1.4162(16) . ?
C15 C16 1.3993(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3881(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3945(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.4074(16) . ?
C18 H18 0.9500 . ?
C019 C22 1.531(2) . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C20 H00C 0.9900 . ?
C20 H00D 0.9900 . ?
C22 C23 1.529(2) . ?
C22 H22 1.0000 . ?
C23 H011 0.9800 . ?
C23 H015 0.9800 . ?
C23 H016 0.9800 . ?
C24 C25 1.5322(19) . ?
C24 H01G 0.9800 . ?
C24 H01H 0.9800 . ?
C24 H01I 0.9800 . ?
C25 C26 1.5307(19) . ?
C25 H25 1.0000 . ?
C26 H01S 0.9800 . ?
C26 H01T 0.9800 . ?
C26 H01U 0.9800 . ?
C27 C28 1.3782(16) . ?
C27 C32 1.4155(16) . ?
C28 C29 1.3971(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3850(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.3972(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.4064(16) . ?
C31 H31 0.9500 . ?
C33 H00A 0.9900 . ?
C33 H33 0.9900 . ?
C34 C35 1.5289(18) . ?
C34 H01D 0.9800 . ?
C34 H01E 0.9800 . ?
C34 H01F 0.9800 . ?
C35 C36 1.5301(18) . ?
C35 H35 1.0000 . ?
C36 H00F 0.9800 . ?
C36 H00G 0.9800 . ?
C36 H00L 0.9800 . ?
C37 C38 1.5285(18) . ?
C37 H00S 0.9800 . ?
C37 H00T 0.9800 . ?
C37 H37 0.9800 . ?
C38 C39 1.5327(19) . ?
C38 H38 1.0000 . ?
C39 H01V 0.9800 . ?
C39 H01W 0.9800 . ?
C39 H01X 0.9800 . ?
C40 C41 1.500(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O1 1.410(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 C42 1.419(4) . ?
C42 C43 1.508(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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 Al1 N2 C6 -51.40(9) . . . . ?
N4 Al1 N2 C6 102.97(8) . . . . ?
N1 Al1 N2 C6 26.05(8) . . . . ?
Cu1 Al1 N2 C6 -154.37(7) . . . . ?
N3 Al1 N2 C7 107.83(10) . . . . ?
N4 Al1 N2 C7 -97.80(10) . . . . ?
N1 Al1 N2 C7 -174.72(10) . . . . ?
Cu1 Al1 N2 C7 4.86(10) . . . . ?
N4 Al1 N3 C19 -52.65(9) . . . . ?
N2 Al1 N3 C19 102.21(9) . . . . ?
N1 Al1 N3 C19 25.06(8) . . . . ?
Cu1 Al1 N3 C19 -155.37(8) . . . . ?
N4 Al1 N3 C20 108.29(10) . . . . ?
N2 Al1 N3 C20 -96.85(10) . . . . ?
N1 Al1 N3 C20 -174.00(10) . . . . ?
Cu1 Al1 N3 C20 5.57(10) . . . . ?
N3 Al1 N4 C32 104.33(8) . . . . ?
N2 Al1 N4 C32 -50.26(9) . . . . ?
N1 Al1 N4 C32 26.49(8) . . . . ?
Cu1 Al1 N4 C32 -152.67(7) . . . . ?
N3 Al1 N4 C33 -96.98(10) . . . . ?
N2 Al1 N4 C33 108.44(10) . . . . ?
N1 Al1 N4 C33 -174.81(10) . . . . ?
Cu1 Al1 N4 C33 6.03(10) . . . . ?
C27 N1 C1 C2 90.64(13) . . . . ?
C14 N1 C1 C2 -42.69(15) . . . . ?
Al1 N1 C1 C2 -156.14(10) . . . . ?
C27 N1 C1 C6 -89.91(11) . . . . ?
C14 N1 C1 C6 136.76(10) . . . . ?
Al1 N1 C1 C6 23.31(11) . . . . ?
C6 C1 C2 C3 1.76(18) . . . . ?
N1 C1 C2 C3 -178.83(11) . . . . ?
C1 C2 C3 C4 0.37(19) . . . . ?
C2 C3 C4 C5 -1.18(19) . . . . ?
C3 C4 C5 C6 -0.10(19) . . . . ?
C7 N2 C6 C5 -3.78(17) . . . . ?
Al1 N2 C6 C5 157.86(10) . . . . ?
C7 N2 C6 C1 178.63(10) . . . . ?
Al1 N2 C6 C1 -19.73(13) . . . . ?
C4 C5 C6 N2 -175.48(12) . . . . ?
C4 C5 C6 C1 2.10(17) . . . . ?
C2 C1 C6 N2 174.89(11) . . . . ?
N1 C1 C6 N2 -4.57(14) . . . . ?
C2 C1 C6 C5 -2.96(17) . . . . ?
N1 C1 C6 C5 177.58(10) . . . . ?
C6 N2 C7 P1 172.34(8) . . . . ?
Al1 N2 C7 P1 13.74(13) . . . . ?
C11 P1 C7 N2 100.29(9) . . . . ?
C8 P1 C7 N2 -153.48(9) . . . . ?
Cu1 P1 C7 N2 -27.77(9) . . . . ?
C7 P1 C8 C10 168.43(11) . . . . ?
C11 P1 C8 C10 -89.11(12) . . . . ?
Cu1 P1 C8 C10 48.98(12) . . . . ?
C7 P1 C8 C9 -63.13(12) . . . . ?
C11 P1 C8 C9 39.33(13) . . . . ?
Cu1 P1 C8 C9 177.42(10) . . . . ?
C7 P1 C11 C12 -62.96(10) . . . . ?
C8 P1 C11 C12 -165.45(10) . . . . ?
Cu1 P1 C11 C12 57.53(11) . . . . ?
C7 P1 C11 C13 171.04(10) . . . . ?
C8 P1 C11 C13 68.55(11) . . . . ?
Cu1 P1 C11 C13 -68.47(11) . . . . ?
C1 N1 C14 C15 88.67(13) . . . . ?
C27 N1 C14 C15 -44.33(15) . . . . ?
Al1 N1 C14 C15 -157.67(10) . . . . ?
C1 N1 C14 C19 -90.12(12) . . . . ?
C27 N1 C14 C19 136.88(10) . . . . ?
Al1 N1 C14 C19 23.54(11) . . . . ?
C19 C14 C15 C16 3.24(18) . . . . ?
N1 C14 C15 C16 -175.45(11) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C16 C17 C18 C19 1.1(2) . . . . ?
C20 N3 C19 C18 -1.99(17) . . . . ?
Al1 N3 C19 C18 160.95(11) . . . . ?
C20 N3 C19 C14 178.85(10) . . . . ?
Al1 N3 C19 C14 -18.21(13) . . . . ?
C17 C18 C19 N3 -177.50(12) . . . . ?
C17 C18 C19 C14 1.66(18) . . . . ?
C15 C14 C19 N3 175.41(11) . . . . ?
N1 C14 C19 N3 -5.78(14) . . . . ?
C15 C14 C19 C18 -3.83(17) . . . . ?
N1 C14 C19 C18 174.97(10) . . . . ?
C19 N3 C20 P2 172.17(8) . . . . ?
Al1 N3 C20 P2 11.92(13) . . . . ?
C22 P2 C20 N3 103.80(9) . . . . ?
C25 P2 C20 N3 -149.53(9) . . . . ?
Cu1 P2 C20 N3 -25.89(9) . . . . ?
C25 P2 C22 C23 -166.44(11) . . . . ?
C20 P2 C22 C23 -62.88(12) . . . . ?
Cu1 P2 C22 C23 59.42(12) . . . . ?
C25 P2 C22 C019 69.23(12) . . . . ?
C20 P2 C22 C019 172.79(11) . . . . ?
Cu1 P2 C22 C019 -64.92(12) . . . . ?
C22 P2 C25 C26 -84.94(11) . . . . ?
C20 P2 C25 C26 171.82(10) . . . . ?
Cu1 P2 C25 C26 52.10(11) . . . . ?
C22 P2 C25 C24 44.15(12) . . . . ?
C20 P2 C25 C24 -59.08(11) . . . . ?
Cu1 P2 C25 C24 -178.80(9) . . . . ?
C1 N1 C27 C28 -39.79(15) . . . . ?
C14 N1 C27 C28 92.99(13) . . . . ?
Al1 N1 C27 C28 -153.44(10) . . . . ?
C1 N1 C27 C32 138.61(10) . . . . ?
C14 N1 C27 C32 -88.61(12) . . . . ?
Al1 N1 C27 C32 24.96(11) . . . . ?
C32 C27 C28 C29 3.97(18) . . . . ?
N1 C27 C28 C29 -177.75(11) . . . . ?
C27 C28 C29 C30 -0.22(18) . . . . ?
C28 C29 C30 C31 -2.0(2) . . . . ?
C29 C30 C31 C32 0.5(2) . . . . ?
C33 N4 C32 C31 -3.10(17) . . . . ?
Al1 N4 C32 C31 158.09(10) . . . . ?
C33 N4 C32 C27 179.61(10) . . . . ?
Al1 N4 C32 C27 -19.20(13) . . . . ?
C30 C31 C32 N4 -174.23(12) . . . . ?
C30 C31 C32 C27 3.06(18) . . . . ?
C28 C27 C32 N4 172.25(11) . . . . ?
N1 C27 C32 N4 -6.18(14) . . . . ?
C28 C27 C32 C31 -5.32(17) . . . . ?
N1 C27 C32 C31 176.25(10) . . . . ?
C32 N4 C33 P3 168.37(8) . . . . ?
Al1 N4 C33 P3 10.38(13) . . . . ?
C35 P3 C33 N4 105.74(9) . . . . ?
C38 P3 C33 N4 -147.30(9) . . . . ?
Cu1 P3 C33 N4 -23.78(9) . . . . ?
C33 P3 C35 C34 -66.47(9) . . . . ?
C38 P3 C35 C34 -169.10(9) . . . . ?
Cu1 P3 C35 C34 55.11(10) . . . . ?
C33 P3 C35 C36 168.40(9) . . . . ?
C38 P3 C35 C36 65.77(10) . . . . ?
Cu1 P3 C35 C36 -70.01(10) . . . . ?
C35 P3 C38 C37 40.91(11) . . . . ?
C33 P3 C38 C37 -61.69(10) . . . . ?
Cu1 P3 C38 C37 179.38(8) . . . . ?
C35 P3 C38 C39 -88.45(10) . . . . ?
C33 P3 C38 C39 168.95(9) . . . . ?
Cu1 P3 C38 C39 50.02(10) . . . . ?
C40 C41 O1 C42 170.0(3) . . . . ?
C41 O1 C42 C43 175.7(3) . . . . ?
