#------------------------------------------------------------------------------
#$Date: 2022-02-16 02:07:16 +0200 (Wed, 16 Feb 2022) $
#$Revision: 272985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709532.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_7709532
loop_
_publ_author_name
'Hill, Michael'
'Liu, Han-Ying'
'Neale, Samuel E.'
'Mahon, Mary F.'
'McMullin, Claire Louise'
_publ_section_title
;
 On the Reactivity of Al-Group 11 (Cu, Ag, Au) Bonds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00404F
_journal_year                    2022
_chemical_formula_moiety         'C49 H91 Al Cu N4 P Si2'
_chemical_formula_sum            'C49 H91 Al Cu N4 P Si2'
_chemical_formula_weight         913.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4042(2)
_cell_length_b                   12.84890(10)
_cell_length_c                   21.4769(2)
_cell_measurement_reflns_used    34370
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7900
_cell_measurement_theta_min      4.0380
_cell_volume                     5404.31(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.342
_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    1.123
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10645
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0391
_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)+(0.0652P)²+1.8526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9875
_reflns_number_total             10645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00404f2.cif
_cod_data_source_block           s21msh11-cpd24
_cod_database_code               7709532
_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. Restrained distances
 P1-C35 \\sim P1-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.02
 C35-C38 \\sim C35A-C38A
 with sigma of 0.02
 P1-C36 \\sim P1-C36A
 with sigma of 0.04
 P1-C37 \\sim P1-C37A
 with sigma of 0.04
 P1-C38 \\sim P1-C38A
 with sigma of 0.04
 C36-C37 \\sim C36A-C37A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 P1-C31 \\sim P1-C31A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C31-C33 \\sim C31A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 P1-C32 \\sim P1-C32A
 with sigma of 0.04
 P1-C33 \\sim P1-C33A
 with sigma of 0.04
 P1-C34 \\sim P1-C34A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 P1-C39 \\sim P1-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.02
 C39-C42 \\sim C39A-C42A
 with sigma of 0.02
 P1-C40 \\sim P1-C40A
 with sigma of 0.04
 P1-C41 \\sim P1-C41A
 with sigma of 0.04
 P1-C42 \\sim P1-C42A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C32 \\sim C33 \\sim C34 \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01
C39 \\sim C39A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
C35 \\sim C35A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
C31 \\sim C31A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
4. Others
 Fixed Sof: C31(0.65) C32(0.65) H32A(0.65) H32B(0.65) H32C(0.65) C33(0.65)
 H33A(0.65) H33B(0.65) H33C(0.65) C34(0.65) H34A(0.65) H34B(0.65) H34C(0.65)
 C35(0.65) C36(0.65) H36A(0.65) H36B(0.65) H36C(0.65) C37(0.65) H37A(0.65)
 H37B(0.65) H37C(0.65) C38(0.65) H38A(0.65) H38B(0.65) H38C(0.65) C39(0.65)
 C40(0.65) H40A(0.65) H40B(0.65) H40C(0.65) C41(0.65) H41A(0.65) H41B(0.65)
 H41C(0.65) C42(0.65) H42A(0.65) H42B(0.65) H42C(0.65) C31A(0.35) C32A(0.35)
 H32D(0.35) H32E(0.35) H32F(0.35) C33A(0.35) H33D(0.35) H33E(0.35) H33F(0.35)
 C34A(0.35) H34D(0.35) H34E(0.35) H34F(0.35) C35A(0.35) C36A(0.35) H36D(0.35)
 H36E(0.35) H36F(0.35) C37A(0.35) H37D(0.35) H37E(0.35) H37F(0.35) C38A(0.35)
 H38D(0.35) H38E(0.35) H38F(0.35) C39A(0.35) C40A(0.35) H40D(0.35) H40E(0.35)
 H40F(0.35) C41A(0.35) H41D(0.35) H41E(0.35) H41F(0.35) C42A(0.35) H42D(0.35)
 H42E(0.35) H42F(0.35)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C25(H25), C28(H28), C44(H44), C47(H47)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23)
5.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), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C36A(H36D,H36E,H36F), C37A(H37D,
 H37E,H37F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55659(2) 0.56655(2) 0.82045(2) 0.02329(7) Uani 1 1 d . . . . .
P1 P 0.61933(2) 0.68049(3) 0.88879(2) 0.02480(9) Uani 1 1 d D . . . .
Si1 Si 0.39697(2) 0.10452(3) 0.67068(2) 0.03009(11) Uani 1 1 d . . . . .
Si2 Si 0.34708(2) 0.31607(3) 0.54433(2) 0.02648(10) Uani 1 1 d . . . . .
Al1 Al 0.44164(2) 0.34021(3) 0.68723(2) 0.01910(10) Uani 1 1 d . . . . .
N1 N 0.46122(6) 0.19816(9) 0.69054(6) 0.0238(2) Uani 1 1 d . . . . .
N2 N 0.36553(6) 0.37626(9) 0.61967(6) 0.0216(2) Uani 1 1 d . . . . .
N3 N 0.44526(6) 0.42045(9) 0.76294(6) 0.0235(2) Uani 1 1 d . . . . .
N4 N 0.52246(6) 0.42333(9) 0.71003(6) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.53000(8) 0.16276(11) 0.72122(8) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.55807(9) 0.16980(12) 0.78968(9) 0.0324(3) Uani 1 1 d . . . . .
C3 C 0.62589(10) 0.14069(14) 0.81805(10) 0.0426(4) Uani 1 1 d . . . . .
H3 H 0.6440 0.1466 0.8627 0.051 Uiso 1 1 calc R . . . .
C4 C 0.66657(10) 0.10351(15) 0.78174(11) 0.0442(5) Uani 1 1 d . . . . .
H4 H 0.7121 0.0872 0.8013 0.053 Uiso 1 1 calc R . . . .
C5 C 0.63877(9) 0.09080(13) 0.71599(10) 0.0382(4) Uani 1 1 d . . . . .
H5 H 0.6657 0.0632 0.6916 0.046 Uiso 1 1 calc R . . . .
C6 C 0.57107(8) 0.11827(11) 0.68474(8) 0.0287(3) Uani 1 1 d . . . . .
C7 C 0.51620(11) 0.20349(14) 0.83419(9) 0.0385(4) Uani 1 1 d . . . . .
H7 H 0.4746 0.2367 0.8074 0.046 Uiso 1 1 calc R . . . .
C8 C 0.55331(13) 0.28265(17) 0.88551(9) 0.0523(5) Uani 1 1 d . . . . .
H8A H 0.5233 0.3051 0.9102 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.5667 0.3416 0.8645 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.5931 0.2508 0.9140 0.078 Uiso 1 1 calc GR . . . .
C9 C 0.49480(15) 0.10897(18) 0.86734(12) 0.0603(6) Uani 1 1 d . . . . .
H9A H 0.5347 0.0757 0.8946 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.4704 0.0607 0.8350 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.4659 0.1313 0.8932 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.54578(9) 0.09570(13) 0.61256(9) 0.0333(3) Uani 1 1 d . . . . .
H10 H 0.4980 0.1177 0.5972 0.040 Uiso 1 1 calc R . . . .
C11 C 0.58584(11) 0.15375(17) 0.57327(11) 0.0468(5) Uani 1 1 d . . . . .
H11A H 0.6318 0.1279 0.5842 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.5864 0.2267 0.5830 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.5645 0.1432 0.5278 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.54907(16) -0.02111(16) 0.59830(12) 0.0597(6) Uani 1 1 d . . . . .
H12A H 0.5309 -0.0330 0.5526 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.5227 -0.0592 0.6213 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.5957 -0.0441 0.6121 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.33034(10) 0.13222(16) 0.71324(11) 0.0458(4) Uani 1 1 d . . . . .
H13A H 0.3480 0.1156 0.7585 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.2906 0.0907 0.6945 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.3183 0.2046 0.7086 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.43057(11) -0.02876(14) 0.69813(13) 0.0505(5) Uani 1 1 d . . . . .
H14A H 0.4516 -0.0579 0.6673 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.3936 -0.0726 0.7014 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.4637 -0.0239 0.7398 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.35462(9) 0.09334(13) 0.58088(10) 0.0375(4) Uani 1 1 d . . . . .
H15A H 0.3904 0.0820 0.5600 0.045 Uiso 1 1 calc R . . . .
H15B H 0.3269 0.0308 0.5741 0.045 Uiso 1 1 calc R . . . .
C16 C 0.30919(9) 0.18249(14) 0.54411(9) 0.0376(4) Uani 1 1 d . . . . .
H16A H 0.2705 0.1889 0.5617 0.045 Uiso 1 1 calc R . . . .
H16B H 0.2914 0.1610 0.4992 0.045 Uiso 1 1 calc R . . . .
C17 C 0.28478(10) 0.39322(17) 0.47957(9) 0.0422(4) Uani 1 1 d . . . . .
H17A H 0.2594 0.4392 0.4994 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.2539 0.3466 0.4507 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.3092 0.4332 0.4556 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.42643(9) 0.30451(14) 0.51745(9) 0.0365(4) Uani 1 1 d . . . . .
H18A H 0.4398 0.3722 0.5065 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.4178 0.2600 0.4801 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.4624 0.2754 0.5519 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.32608(7) 0.46737(11) 0.62525(7) 0.0224(3) Uani 1 1 d . . . . .
C20 C 0.35221(8) 0.56876(11) 0.62119(7) 0.0249(3) Uani 1 1 d . . . . .
C21 C 0.31416(9) 0.65579(13) 0.62841(8) 0.0328(3) Uani 1 1 d . . . . .
H21 H 0.3324 0.7218 0.6270 0.039 Uiso 1 1 calc R . . . .
C22 C 0.25013(10) 0.64666(14) 0.63758(9) 0.0375(4) Uani 1 1 d . . . . .
H22 H 0.2257 0.7055 0.6429 0.045 Uiso 1 1 calc R . . . .
C23 C 0.22316(9) 0.54885(15) 0.63872(9) 0.0356(4) Uani 1 1 d . . . . .
H23 H 0.1794 0.5425 0.6434 0.043 Uiso 1 1 calc R . . . .
C24 C 0.25941(8) 0.45868(13) 0.63302(8) 0.0286(3) Uani 1 1 d . . . . .
C25 C 0.41925(8) 0.58787(12) 0.60554(8) 0.0275(3) Uani 1 1 d . . . . .
H25 H 0.4443 0.5219 0.6109 0.033 Uiso 1 1 calc R . . . .
C26 C 0.46458(10) 0.66804(13) 0.64985(10) 0.0407(4) Uani 1 1 d . . . . .
H26A H 0.4429 0.7350 0.6426 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.5079 0.6715 0.6405 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.4715 0.6480 0.6943 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.40584(10) 0.62169(17) 0.53488(10) 0.0442(4) Uani 1 1 d . . . . .
H27A H 0.3776 0.5709 0.5071 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.4484 0.6276 0.5244 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.3830 0.6878 0.5287 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.22396(9) 0.35550(15) 0.63488(10) 0.0398(4) Uani 1 1 d . . . . .
H28 H 0.2577 0.3000 0.6378 0.048 Uiso 1 1 calc R . . . .
C29 C 0.19557(11) 0.34537(18) 0.69350(13) 0.0526(5) Uani 1 1 d . . . . .
H29A H 0.1576 0.3919 0.6885 0.079 Uiso 1 1 calc GR . . . .
H29B H 0.2306 0.3627 0.7323 0.079 Uiso 1 1 calc GR . . . .
H29C H 0.1807 0.2751 0.6964 0.079 Uiso 1 1 calc GR . . . .
C30 C 0.16545(11) 0.3372(2) 0.57317(14) 0.0620(6) Uani 1 1 d . . . . .
H30A H 0.1444 0.2713 0.5761 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.1831 0.3373 0.5362 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.1322 0.3917 0.5686 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.50478(7) 0.46334(11) 0.76080(7) 0.0227(3) Uani 1 1 d . . . . .
C44 C 0.41428(8) 0.45470(13) 0.81344(8) 0.0284(3) Uani 1 1 d . . . . .
H44 H 0.4512 0.4673 0.8532 0.034 Uiso 1 1 calc R . . . .
C45 C 0.37426(9) 0.55571(14) 0.79524(9) 0.0357(4) Uani 1 1 d . . . . .
H45A H 0.4033 0.6080 0.7852 0.054 Uiso 1 1 calc GR . . . .
H45B H 0.3583 0.5786 0.8310 0.054 Uiso 1 1 calc GR . . . .
H45C H 0.3359 0.5441 0.7581 0.054 Uiso 1 1 calc GR . . . .
C46 C 0.36851(11) 0.36925(16) 0.82774(11) 0.0456(5) Uani 1 1 d . . . . .
H46A H 0.3352 0.3496 0.7883 0.068 Uiso 1 1 calc GR . . . .
H46B H 0.3458 0.3946 0.8583 0.068 Uiso 1 1 calc GR . . . .
H46C H 0.3958 0.3098 0.8457 0.068 Uiso 1 1 calc GR . . . .
C47 C 0.58762(8) 0.45556(12) 0.69973(8) 0.0266(3) Uani 1 1 d . . . . .
H47 H 0.5962 0.5275 0.7149 0.032 Uiso 1 1 calc R . . . .
C48 C 0.64690(9) 0.38984(14) 0.73882(10) 0.0387(4) Uani 1 1 d . . . . .
H48A H 0.6470 0.3895 0.7836 0.058 Uiso 1 1 calc GR . . . .
H48B H 0.6891 0.4186 0.7352 0.058 Uiso 1 1 calc GR . . . .
H48C H 0.6420 0.3199 0.7224 0.058 Uiso 1 1 calc GR . . . .
C49 C 0.58442(10) 0.45421(18) 0.62825(10) 0.0447(4) Uani 1 1 d . . . . .
H49A H 0.5712 0.3861 0.6108 0.067 Uiso 1 1 calc GR . . . .
H49B H 0.6285 0.4712 0.6233 0.067 Uiso 1 1 calc GR . . . .
H49C H 0.5515 0.5044 0.6055 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.6896(3) 0.6052(5) 0.9489(3) 0.0305(13) Uani 0.65 1 d D U P A 1
C32 C 0.7166(2) 0.5198(3) 0.9118(2) 0.0411(9) Uani 0.65 1 d D U P A 1
H32A H 0.6803 0.4724 0.8923 0.062 Uiso 0.65 1 calc GR . P A 1
H32B H 0.7531 0.4827 0.9414 0.062 Uiso 0.65 1 calc GR . P A 1
H32C H 0.7331 0.5514 0.8786 0.062 Uiso 0.65 1 calc GR . P A 1
C33 C 0.74991(16) 0.6726(2) 0.98825(16) 0.0398(6) Uani 0.65 1 d D U P A 1
H33A H 0.7731 0.7026 0.9594 0.060 Uiso 0.65 1 calc GR . P A 1
H33B H 0.7812 0.6298 1.0196 0.060 Uiso 0.65 1 calc GR . P A 1
H33C H 0.7329 0.7270 1.0101 0.060 Uiso 0.65 1 calc GR . P A 1
C34 C 0.6607(3) 0.5452(4) 0.9971(2) 0.0513(11) Uani 0.65 1 d D U P A 1
H34A H 0.6487 0.5933 1.0263 0.077 Uiso 0.65 1 calc GR . P A 1
H34B H 0.6945 0.4974 1.0213 0.077 Uiso 0.65 1 calc GR . P A 1
H34C H 0.6208 0.5073 0.9738 0.077 Uiso 0.65 1 calc GR . P A 1
C35 C 0.5639(3) 0.7486(6) 0.9341(3) 0.047(2) Uani 0.65 1 d D U P A 1
C36 C 0.6033(2) 0.8081(4) 0.9954(2) 0.0670(11) Uani 0.65 1 d D U P A 1
H36A H 0.6278 0.7595 1.0276 0.100 Uiso 0.65 1 calc GR . P A 1
H36B H 0.5718 0.8467 1.0122 0.100 Uiso 0.65 1 calc GR . P A 1
H36C H 0.6351 0.8551 0.9847 0.100 Uiso 0.65 1 calc GR . P A 1
C37 C 0.5192(3) 0.8280(4) 0.8858(3) 0.0630(14) Uani 0.65 1 d D U P A 1
H37A H 0.5479 0.8809 0.8759 0.095 Uiso 0.65 1 calc GR . P A 1
H37B H 0.4870 0.8595 0.9052 0.095 Uiso 0.65 1 calc GR . P A 1
H37C H 0.4952 0.7927 0.8467 0.095 Uiso 0.65 1 calc GR . P A 1
C38 C 0.5155(2) 0.6695(4) 0.9505(2) 0.0609(12) Uani 0.65 1 d D U P A 1
H38A H 0.4928 0.6311 0.9122 0.091 Uiso 0.65 1 calc GR . P A 1
H38B H 0.4823 0.7052 0.9666 0.091 Uiso 0.65 1 calc GR . P A 1
H38C H 0.5411 0.6224 0.9830 0.091 Uiso 0.65 1 calc GR . P A 1
C39 C 0.6595(4) 0.7769(6) 0.8436(4) 0.042(2) Uani 0.65 1 d D U P A 1
C40 C 0.6045(3) 0.8074(4) 0.7805(3) 0.0573(15) Uani 0.65 1 d D U P A 1
H40A H 0.5868 0.7458 0.7565 0.086 Uiso 0.65 1 calc GR . P A 1
H40B H 0.6246 0.8514 0.7547 0.086 Uiso 0.65 1 calc GR . P A 1
H40C H 0.5682 0.8441 0.7913 0.086 Uiso 0.65 1 calc GR . P A 1
C41 C 0.7153(2) 0.7224(3) 0.8205(2) 0.0510(10) Uani 0.65 1 d D U P A 1
H41A H 0.7533 0.7064 0.8572 0.077 Uiso 0.65 1 calc GR . P A 1
H41B H 0.7302 0.7676 0.7915 0.077 Uiso 0.65 1 calc GR . P A 1
H41C H 0.6974 0.6593 0.7982 0.077 Uiso 0.65 1 calc GR . P A 1
C42 C 0.6893(2) 0.8745(2) 0.8827(2) 0.0607(11) Uani 0.65 1 d D U P A 1
H42A H 0.6536 0.9114 0.8944 0.091 Uiso 0.65 1 calc GR . P A 1
H42B H 0.7091 0.9188 0.8568 0.091 Uiso 0.65 1 calc GR . P A 1
H42C H 0.7238 0.8544 0.9213 0.091 Uiso 0.65 1 calc GR . P A 1
C31A C 0.6814(7) 0.6059(10) 0.9564(6) 0.046(4) Uani 0.35 1 d D U P A 2
C32A C 0.7324(5) 0.5539(7) 0.9246(6) 0.056(2) Uani 0.35 1 d D U P A 2
H32D H 0.7077 0.5154 0.8870 0.084 Uiso 0.35 1 calc GR . P A 2
H32E H 0.7617 0.5074 0.9551 0.084 Uiso 0.35 1 calc GR . P A 2
H32F H 0.7596 0.6065 0.9119 0.084 Uiso 0.35 1 calc GR . P A 2
C33A C 0.7182(4) 0.6708(5) 1.0140(4) 0.0594(18) Uani 0.35 1 d D U P A 2
H33D H 0.7448 0.7232 1.0004 0.089 Uiso 0.35 1 calc GR . P A 2
H33E H 0.7477 0.6271 1.0461 0.089 Uiso 0.35 1 calc GR . P A 2
H33F H 0.6854 0.7036 1.0321 0.089 Uiso 0.35 1 calc GR . P A 2
C34A C 0.6422(5) 0.5195(7) 0.9775(4) 0.057(2) Uani 0.35 1 d D U P A 2
H34D H 0.6152 0.5480 1.0035 0.086 Uiso 0.35 1 calc GR . P A 2
H34E H 0.6737 0.4694 1.0025 0.086 Uiso 0.35 1 calc GR . P A 2
H34F H 0.6128 0.4862 0.9399 0.086 Uiso 0.35 1 calc GR . P A 2
C35A C 0.5633(7) 0.7690(9) 0.9231(6) 0.036(3) Uani 0.35 1 d D U P A 2
C36A C 0.5984(4) 0.8664(6) 0.9591(4) 0.0606(17) Uani 0.35 1 d D U P A 2
H36D H 0.6365 0.8458 0.9945 0.091 Uiso 0.35 1 calc GR . P A 2
H36E H 0.5664 0.9047 0.9755 0.091 Uiso 0.35 1 calc GR . P A 2
H36F H 0.6141 0.9095 0.9297 0.091 Uiso 0.35 1 calc GR . P A 2
C37A C 0.4993(4) 0.8010(8) 0.8683(5) 0.053(2) Uani 0.35 1 d D U P A 2
H37D H 0.5130 0.8426 0.8369 0.080 Uiso 0.35 1 calc GR . P A 2
H37E H 0.4691 0.8406 0.8863 0.080 Uiso 0.35 1 calc GR . P A 2
H37F H 0.4762 0.7398 0.8476 0.080 Uiso 0.35 1 calc GR . P A 2
C38A C 0.5333(5) 0.7052(8) 0.9696(5) 0.063(2) Uani 0.35 1 d D U P A 2
H38D H 0.5146 0.6413 0.9489 0.094 Uiso 0.35 1 calc GR . P A 2
H38E H 0.4979 0.7447 0.9802 0.094 Uiso 0.35 1 calc GR . P A 2
H38F H 0.5688 0.6901 1.0085 0.094 Uiso 0.35 1 calc GR . P A 2
C39A C 0.6655(7) 0.7653(10) 0.8420(7) 0.037(4) Uani 0.35 1 d D U P A 2
C40A C 0.6148(6) 0.8404(7) 0.7964(6) 0.055(2) Uani 0.35 1 d D U P A 2
H40D H 0.5755 0.8023 0.7722 0.083 Uiso 0.35 1 calc GR . P A 2
H40E H 0.6366 0.8724 0.7670 0.083 Uiso 0.35 1 calc GR . P A 2
H40F H 0.6010 0.8932 0.8217 0.083 Uiso 0.35 1 calc GR . P A 2
C41A C 0.6927(5) 0.6949(6) 0.7972(5) 0.0568(19) Uani 0.35 1 d D U P A 2
H41D H 0.7217 0.6423 0.8225 0.085 Uiso 0.35 1 calc GR . P A 2
H41E H 0.7183 0.7359 0.7749 0.085 Uiso 0.35 1 calc GR . P A 2
H41F H 0.6550 0.6624 0.7661 0.085 Uiso 0.35 1 calc GR . P A 2
C42A C 0.7264(4) 0.8298(6) 0.8839(4) 0.0648(18) Uani 0.35 1 d D U P A 2
H42D H 0.7113 0.8710 0.9146 0.097 Uiso 0.35 1 calc GR . P A 2
H42E H 0.7436 0.8747 0.8564 0.097 Uiso 0.35 1 calc GR . P A 2
H42F H 0.7620 0.7835 0.9068 0.097 Uiso 0.35 1 calc GR . P A 2
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'
P P 0.2955 0.4335 '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
C43 Cu1 P1 177.73(4) . . ?
C31 P1 Cu1 107.43(19) . . ?
C35 P1 Cu1 109.2(2) . . ?
C35 P1 C31 109.3(3) . . ?
C39 P1 Cu1 110.2(2) . . ?
C39 P1 C31 109.2(3) . . ?
C39 P1 C35 111.5(4) . . ?
C31A P1 Cu1 108.2(4) . . ?
C31A P1 C35A 110.5(6) . . ?
C31A P1 C39A 111.8(6) . . ?
C35A P1 Cu1 110.7(4) . . ?
C35A P1 C39A 107.7(6) . . ?
C39A P1 Cu1 108.0(4) . . ?
N1 Si1 C13 110.41(8) . . ?
N1 Si1 C14 111.70(8) . . ?
N1 Si1 C15 113.62(7) . . ?
C13 Si1 C14 105.74(10) . . ?
C13 Si1 C15 109.08(9) . . ?
C14 Si1 C15 105.90(10) . . ?
N2 Si2 C16 112.95(7) . . ?
N2 Si2 C17 112.26(7) . . ?
N2 Si2 C18 110.04(7) . . ?
C17 Si2 C16 106.67(9) . . ?
C18 Si2 C16 108.50(8) . . ?
C18 Si2 C17 106.10(9) . . ?
N1 Al1 N3 122.64(6) . . ?
N1 Al1 N4 112.16(6) . . ?
N2 Al1 N1 113.32(6) . . ?
N2 Al1 N3 110.72(6) . . ?
N2 Al1 N4 122.14(6) . . ?
N3 Al1 N4 69.84(6) . . ?
Si1 N1 Al1 121.87(7) . . ?
C1 N1 Si1 117.50(9) . . ?
C1 N1 Al1 119.68(10) . . ?
Si2 N2 Al1 122.05(7) . . ?
C19 N2 Si2 117.26(9) . . ?
C19 N2 Al1 119.95(9) . . ?
C43 N3 Al1 90.67(9) . . ?
C43 N3 C44 118.84(13) . . ?
C44 N3 Al1 150.39(11) . . ?
C43 N4 Al1 90.74(9) . . ?
C43 N4 C47 118.38(12) . . ?
C47 N4 Al1 150.81(10) . . ?
C2 C1 N1 120.56(15) . . ?
C6 C1 N1 121.56(14) . . ?
C6 C1 C2 117.87(14) . . ?
C1 C2 C7 122.42(15) . . ?
C3 C2 C1 119.71(17) . . ?
C3 C2 C7 117.82(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.84(18) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.88(17) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.93(18) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C10 123.84(14) . . ?
C5 C6 C1 119.53(16) . . ?
C5 C6 C10 116.61(16) . . ?
C2 C7 H7 107.7 . . ?
C2 C7 C8 113.04(18) . . ?
C2 C7 C9 110.60(16) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.83(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 108.1 . . ?
C6 C10 C11 112.98(16) . . ?
C6 C10 C12 111.63(15) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 107.90(17) . . ?
C12 C10 H10 108.1 . . ?
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 120.25(12) . . ?
C16 C15 H15A 107.3 . . ?
C16 C15 H15B 107.3 . . ?
Si2 C16 H16A 107.5 . . ?
Si2 C16 H16B 107.5 . . ?
C15 C16 Si2 119.22(12) . . ?
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 120.73(13) . . ?
C20 C19 C24 117.90(13) . . ?
C24 C19 N2 121.35(13) . . ?
C19 C20 C25 122.66(13) . . ?
C21 C20 C19 119.90(15) . . ?
C21 C20 C25 117.36(14) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.79(16) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.69(15) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.11(16) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C28 123.47(14) . . ?
C23 C24 C19 119.52(15) . . ?
C23 C24 C28 117.02(15) . . ?
C20 C25 H25 107.8 . . ?
C20 C25 C26 113.42(14) . . ?
C20 C25 C27 110.17(14) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 109.62(15) . . ?
C27 C25 H25 107.8 . . ?
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 112.91(16) . . ?
C24 C28 C30 111.88(18) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 108.37(17) . . ?
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 C43 Cu1 125.97(11) . . ?
N4 C43 Cu1 125.28(11) . . ?
N4 C43 N3 108.75(13) . . ?
N3 C44 H44 107.9 . . ?
N3 C44 C45 112.12(13) . . ?
N3 C44 C46 110.34(13) . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 110.47(15) . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47 107.5 . . ?
N4 C47 C48 111.98(13) . . ?
N4 C47 C49 111.44(13) . . ?
C48 C47 H47 107.5 . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 110.72(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 C31 P1 108.7(4) . . ?
C32 C31 C33 109.5(5) . . ?
C33 C31 P1 114.7(4) . . ?
C34 C31 P1 110.8(4) . . ?
C34 C31 C32 104.6(5) . . ?
C34 C31 C33 108.1(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 115.1(4) . . ?
C36 C35 C37 108.2(5) . . ?
C37 C35 P1 106.4(5) . . ?
C38 C35 P1 109.2(4) . . ?
C38 C35 C36 110.5(5) . . ?
C38 C35 C37 107.2(5) . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 107.6(5) . . ?
C41 C39 P1 109.6(5) . . ?
C41 C39 C40 104.7(6) . . ?
C41 C39 C42 109.5(5) . . ?
C42 C39 P1 114.5(5) . . ?
C42 C39 C40 110.5(5) . . ?
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 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32A C31A P1 105.5(8) . . ?
C33A C31A P1 114.9(8) . . ?
C33A C31A C32A 111.1(10) . . ?
C33A C31A C34A 110.1(10) . . ?
C34A C31A P1 107.8(8) . . ?
C34A C31A C32A 107.1(10) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36A C35A P1 115.8(8) . . ?
C36A C35A C37A 109.9(8) . . ?
C36A C35A C38A 108.7(9) . . ?
C37A C35A P1 109.5(8) . . ?
C38A C35A P1 108.9(7) . . ?
C38A C35A C37A 103.4(10) . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35A C38A H38D 109.5 . . ?
C35A C38A H38E 109.5 . . ?
C35A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C40A C39A P1 110.5(9) . . ?
C40A C39A C42A 108.6(9) . . ?
C41A C39A P1 108.3(8) . . ?
C41A C39A C40A 105.5(10) . . ?
C41A C39A C42A 107.9(9) . . ?
C42A C39A P1 115.6(8) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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 2.2095(4) . ?
Cu1 C43 1.9383(15) . ?
P1 C31 1.903(6) . ?
P1 C35 1.900(6) . ?
P1 C39 1.896(7) . ?
P1 C31A 1.897(12) . ?
P1 C35A 1.902(12) . ?
P1 C39A 1.902(12) . ?
Si1 N1 1.7419(13) . ?
Si1 C13 1.873(2) . ?
Si1 C14 1.8771(19) . ?
Si1 C15 1.885(2) . ?
Si2 N2 1.7366(13) . ?
Si2 C16 1.8819(18) . ?
Si2 C17 1.8817(19) . ?
Si2 C18 1.8711(18) . ?
Al1 N1 1.8654(13) . ?
Al1 N2 1.8620(13) . ?
Al1 N3 1.9091(13) . ?
Al1 N4 1.9096(13) . ?
N1 C1 1.4462(19) . ?
N2 C19 1.4446(18) . ?
N3 C43 1.346(2) . ?
N3 C44 1.4679(19) . ?
N4 C43 1.343(2) . ?
N4 C47 1.4674(19) . ?
C1 C2 1.423(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.513(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(2) . ?
C6 C10 1.518(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.534(3) . ?
C7 C9 1.532(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.524(3) . ?
C10 C12 1.537(2) . ?
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 1.544(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.420(2) . ?
C19 C24 1.421(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.517(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(2) . ?
C24 C28 1.516(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.526(2) . ?
C25 C27 1.528(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.532(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.525(2) . ?
C44 C46 1.527(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C48 1.520(2) . ?
C47 C49 1.518(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C31 C32 1.545(8) . ?
C31 C33 1.547(6) . ?
C31 C34 1.534(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
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 1.540(7) . ?
C35 C37 1.555(8) . ?
C35 C38 1.525(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.547(8) . ?
C39 C41 1.533(9) . ?
C39 C42 1.536(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31A C32A 1.549(13) . ?
C31A C33A 1.505(13) . ?
C31A C34A 1.510(13) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A C36A 1.539(12) . ?
C35A C37A 1.548(13) . ?
C35A C38A 1.543(12) . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A C40A 1.547(13) . ?
C39A C41A 1.533(13) . ?
C39A C42A 1.554(12) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C35 C36 164.4(4) . . . . ?
Cu1 P1 C35 C37 -75.8(4) . . . . ?
Cu1 P1 C35 C38 39.6(5) . . . . ?
Cu1 P1 C39 C40 42.4(6) . . . . ?
Cu1 P1 C39 C41 -70.9(5) . . . . ?
Cu1 P1 C39 C42 165.6(4) . . . . ?
Cu1 P1 C31A C32A 69.1(8) . . . . ?
Cu1 P1 C31A C33A -168.2(8) . . . . ?
Cu1 P1 C31A C34A -45.0(9) . . . . ?
Si1 N1 C1 C2 -98.97(15) . . . . ?
Si1 N1 C1 C6 79.74(16) . . . . ?
Si1 C15 C16 Si2 59.0(2) . . . . ?
Si2 N2 C19 C20 -97.85(14) . . . . ?
Si2 N2 C19 C24 80.28(16) . . . . ?
Al1 N1 C1 C2 70.10(16) . . . . ?
Al1 N1 C1 C6 -111.19(14) . . . . ?
Al1 N2 C19 C20 72.47(16) . . . . ?
Al1 N2 C19 C24 -109.39(14) . . . . ?
Al1 N3 C43 Cu1 179.00(9) . . . . ?
Al1 N3 C43 N4 -0.61(12) . . . . ?
Al1 N3 C44 C45 -93.0(2) . . . . ?
Al1 N3 C44 C46 30.6(3) . . . . ?
Al1 N4 C43 Cu1 -179.00(9) . . . . ?
Al1 N4 C43 N3 0.61(12) . . . . ?
Al1 N4 C47 C48 -90.0(2) . . . . ?
Al1 N4 C47 C49 34.6(3) . . . . ?
N1 Si1 C15 C16 -68.78(16) . . . . ?
N1 Al1 N2 Si2 -36.92(10) . . . . ?
N1 Al1 N2 C19 153.23(10) . . . . ?
N1 C1 C2 C3 -176.39(14) . . . . ?
N1 C1 C2 C7 6.4(2) . . . . ?
N1 C1 C6 C5 176.20(14) . . . . ?
N1 C1 C6 C10 -5.1(2) . . . . ?
N2 Si2 C16 C15 -69.73(16) . . . . ?
N2 Al1 N1 Si1 -35.63(10) . . . . ?
N2 Al1 N1 C1 155.80(11) . . . . ?
N2 C19 C20 C21 -178.30(14) . . . . ?
N2 C19 C20 C25 5.1(2) . . . . ?
N2 C19 C24 C23 179.53(14) . . . . ?
N2 C19 C24 C28 -1.1(2) . . . . ?
N3 Al1 N1 Si1 101.57(9) . . . . ?
N3 Al1 N1 C1 -67.00(13) . . . . ?
N3 Al1 N2 Si2 -179.21(7) . . . . ?
N3 Al1 N2 C19 10.94(12) . . . . ?
N4 Al1 N1 Si1 -178.86(7) . . . . ?
N4 Al1 N1 C1 12.56(13) . . . . ?
N4 Al1 N2 Si2 102.18(9) . . . . ?
N4 Al1 N2 C19 -67.66(12) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C7 C8 -134.95(16) . . . . ?
C1 C2 C7 C9 101.4(2) . . . . ?
C1 C6 C10 C11 120.05(17) . . . . ?
C1 C6 C10 C12 -118.13(19) . . . . ?
C2 C1 C6 C5 -5.1(2) . . . . ?
C2 C1 C6 C10 173.64(14) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C3 C2 C7 C8 47.8(2) . . . . ?
C3 C2 C7 C9 -75.8(2) . . . . ?
C3 C4 C5 C6 2.4(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C10 -177.30(16) . . . . ?
C5 C6 C10 C11 -61.2(2) . . . . ?
C5 C6 C10 C12 60.6(2) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C6 C1 C2 C7 -172.37(14) . . . . ?
C7 C2 C3 C4 176.30(17) . . . . ?
C13 Si1 N1 Al1 -48.40(12) . . . . ?
C13 Si1 N1 C1 120.41(13) . . . . ?
C13 Si1 C15 C16 54.86(16) . . . . ?
C14 Si1 N1 Al1 -165.76(11) . . . . ?
C14 Si1 N1 C1 3.05(15) . . . . ?
C14 Si1 C15 C16 168.25(14) . . . . ?
C15 Si1 N1 Al1 74.52(10) . . . . ?
C15 Si1 N1 C1 -116.67(12) . . . . ?
C16 Si2 N2 Al1 76.69(10) . . . . ?
C16 Si2 N2 C19 -113.21(12) . . . . ?
C17 Si2 N2 Al1 -162.65(9) . . . . ?
C17 Si2 N2 C19 7.45(14) . . . . ?
C17 Si2 C16 C15 166.47(15) . . . . ?
C18 Si2 N2 Al1 -44.73(10) . . . . ?
C18 Si2 N2 C19 125.38(11) . . . . ?
C18 Si2 C16 C15 52.55(17) . . . . ?
C19 C20 C21 C22 -2.0(2) . . . . ?
C19 C20 C25 C26 -134.26(15) . . . . ?
C19 C20 C25 C27 102.45(18) . . . . ?
C19 C24 C28 C29 129.05(18) . . . . ?
C19 C24 C28 C30 -108.37(19) . . . . ?
C20 C19 C24 C23 -2.3(2) . . . . ?
C20 C19 C24 C28 177.05(15) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C20 C25 C26 49.0(2) . . . . ?
C21 C20 C25 C27 -74.27(19) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C28 -179.90(17) . . . . ?
C23 C24 C28 C29 -51.6(2) . . . . ?
C23 C24 C28 C30 71.0(2) . . . . ?
C24 C19 C20 C21 3.5(2) . . . . ?
C24 C19 C20 C25 -173.12(14) . . . . ?
C25 C20 C21 C22 174.81(16) . . . . ?
C43 N3 C44 C45 81.82(17) . . . . ?
C43 N3 C44 C46 -154.59(15) . . . . ?
C43 N4 C47 C48 85.76(17) . . . . ?
C43 N4 C47 C49 -149.60(15) . . . . ?
C44 N3 C43 Cu1 1.54(19) . . . . ?
C44 N3 C43 N4 -178.06(12) . . . . ?
C47 N4 C43 Cu1 3.06(19) . . . . ?
C47 N4 C43 N3 -177.33(12) . . . . ?
C31 P1 C35 C36 47.2(6) . . . . ?
C31 P1 C35 C37 167.0(4) . . . . ?
C31 P1 C35 C38 -77.7(5) . . . . ?
C31 P1 C39 C40 160.2(5) . . . . ?
C31 P1 C39 C41 46.9(5) . . . . ?
C31 P1 C39 C42 -76.6(6) . . . . ?
C31 P1 C31A C32A -17(4) . . . . ?
C31 P1 C31A C33A 106(4) . . . . ?
C31 P1 C31A C34A -131(5) . . . . ?
C35 P1 C39 C40 -79.0(5) . . . . ?
C35 P1 C39 C41 167.7(4) . . . . ?
C35 P1 C39 C42 44.2(6) . . . . ?
C35 P1 C31A C32A -175.9(7) . . . . ?
C35 P1 C31A C33A -53.2(10) . . . . ?
C35 P1 C31A C34A 70.0(9) . . . . ?
C39 P1 C35 C36 -73.5(6) . . . . ?
C39 P1 C35 C37 46.3(5) . . . . ?
C39 P1 C35 C38 161.6(4) . . . . ?
C39 P1 C31A C32A -54.9(9) . . . . ?
C39 P1 C31A C33A 67.8(11) . . . . ?
C39 P1 C31A C34A -169.0(7) . . . . ?
C31A P1 C35 C36 50.2(7) . . . . ?
C31A P1 C35 C37 170.0(5) . . . . ?
C31A P1 C35 C38 -74.7(6) . . . . ?
C31A P1 C39 C40 165.3(6) . . . . ?
C31A P1 C39 C41 52.0(7) . . . . ?
C31A P1 C39 C42 -71.5(7) . . . . ?
C35A P1 C35 C36 -95(3) . . . . ?
C35A P1 C35 C37 25(3) . . . . ?
C35A P1 C35 C38 140(3) . . . . ?
C35A P1 C39 C40 -75.1(6) . . . . ?
C35A P1 C39 C41 171.6(6) . . . . ?
C35A P1 C39 C42 48.1(7) . . . . ?
C35A P1 C31A C32A -169.5(7) . . . . ?
C35A P1 C31A C33A -46.8(11) . . . . ?
C35A P1 C31A C34A 76.3(9) . . . . ?
C39A P1 C35 C36 -72.2(7) . . . . ?
C39A P1 C35 C37 47.6(7) . . . . ?
C39A P1 C35 C38 162.9(6) . . . . ?
C39A P1 C39 C40 112(6) . . . . ?
C39A P1 C39 C41 -1(6) . . . . ?
C39A P1 C39 C42 -125(6) . . . . ?
C39A P1 C31A C32A -49.7(9) . . . . ?
C39A P1 C31A C33A 73.1(11) . . . . ?
C39A P1 C31A C34A -163.8(8) . . . . ?
