#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343368.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_4343368
loop_
_publ_author_name
'Li, Bin'
'Zhang, Chunyan'
'Yang, Ying'
'Zhu, Hongping'
'Roesky, Herbert W.'
_publ_section_title
;
 Synthesis and Characterization of Heterobimetallic Al-O-Cu Complexes
 toward Models for Heterogeneous Catalysts on Metal Oxide Surfaces.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6641
_journal_page_last               6646
_journal_paper_doi               10.1021/acs.inorgchem.5b00990
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C39 H55 Al Cu2 N2 O'
_chemical_formula_weight         721.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.797(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3209(11)
_cell_length_b                   15.3926(9)
_cell_length_c                   20.5844(13)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.2130
_cell_measurement_theta_min      3.5020
_cell_volume                     3774.4(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13414
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment
'refined in a riding mode to the carrier atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.2104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5233
_reflns_number_total             7384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00990_si_002.cif
_cod_data_source_block           lb-130731
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343367--4343370.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4343368
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.00583(4) 0.43600(3) 0.07715(2) 0.02991(16) Uani 1 1 d .
Cu2 Cu 0.93429(4) 0.57714(3) 0.03588(2) 0.03128(16) Uani 1 1 d .
Al1 Al 1.09010(10) 0.24163(7) 0.02910(5) 0.0227(3) Uani 1 1 d .
N1 N 1.0537(3) 0.17900(19) 0.10162(14) 0.0233(7) Uani 1 1 d .
N2 N 1.2457(3) 0.20817(19) 0.05000(15) 0.0247(7) Uani 1 1 d .
O1 O 1.0762(2) 0.35116(17) 0.03853(12) 0.0305(7) Uani 1 1 d .
C1 C 1.0589(4) 0.0427(3) 0.1653(2) 0.0450(12) Uani 1 1 d .
H1A H 1.0455 0.0735 0.2042 0.067 Uiso 1 1 calc R
H1B H 1.1119 -0.0050 0.1808 0.067 Uiso 1 1 calc R
H1C H 0.9879 0.0192 0.1380 0.067 Uiso 1 1 calc R
C2 C 1.1074(4) 0.1049(3) 0.12361(18) 0.0275(9) Uani 1 1 d .
C3 C 1.2097(4) 0.0818(2) 0.11031(19) 0.0307(10) Uani 1 1 d .
H3A H 1.2343 0.0240 0.1218 0.037 Uiso 1 1 calc R
C4 C 1.2801(3) 0.1329(3) 0.08232(18) 0.0270(9) Uani 1 1 d .
C5 C 1.3987(4) 0.1017(3) 0.0900(2) 0.0383(11) Uani 1 1 d .
H5A H 1.4514 0.1484 0.1091 0.057 Uiso 1 1 calc R
H5B H 1.4088 0.0852 0.0460 0.057 Uiso 1 1 calc R
H5C H 1.4131 0.0513 0.1201 0.057 Uiso 1 1 calc R
C6 C 1.0153(4) 0.1910(3) -0.05865(19) 0.0423(12) Uani 1 1 d .
H6A H 0.9347 0.2035 -0.0690 0.063 Uiso 1 1 calc R
H6B H 1.0268 0.1279 -0.0571 0.063 Uiso 1 1 calc R
H6C H 1.0470 0.2162 -0.0935 0.063 Uiso 1 1 calc R
C11 C 0.9648(3) 0.2105(2) 0.12988(18) 0.0247(9) Uani 1 1 d .
C12 C 0.9946(4) 0.2571(3) 0.19088(18) 0.0298(10) Uani 1 1 d .
C13 C 0.9083(4) 0.2933(3) 0.2146(2) 0.0383(11) Uani 1 1 d .
H13A H 0.9267 0.3257 0.2552 0.046 Uiso 1 1 calc R
C14 C 0.7976(4) 0.2835(3) 0.1809(2) 0.0422(12) Uani 1 1 d .
H14A H 0.7404 0.3090 0.1980 0.051 Uiso 1 1 calc R
C15 C 0.7697(4) 0.2363(3) 0.1217(2) 0.0375(11) Uani 1 1 d .
H15A H 0.6929 0.2291 0.0986 0.045 Uiso 1 1 calc R
C16 C 0.8525(3) 0.1991(3) 0.09540(18) 0.0288(9) Uani 1 1 d .
C21 C 1.3255(3) 0.2614(2) 0.0270(2) 0.0276(9) Uani 1 1 d .
C22 C 1.3761(4) 0.3316(3) 0.0675(2) 0.0382(11) Uani 1 1 d .
C23 C 1.4491(4) 0.3851(3) 0.0431(3) 0.0530(14) Uani 1 1 d .
H23A H 1.4857 0.4320 0.0699 0.064 Uiso 1 1 calc R
C24 C 1.4687(4) 0.3709(3) -0.0186(3) 0.0565(15) Uani 1 1 d .
H24A H 1.5175 0.4086 -0.0343 0.068 Uiso 1 1 calc R
C25 C 1.4185(4) 0.3029(3) -0.0576(3) 0.0452(12) Uani 1 1 d .
H25A H 1.4331 0.2941 -0.1003 0.054 Uiso 1 1 calc R
C26 C 1.3469(3) 0.2466(3) -0.0364(2) 0.0345(10) Uani 1 1 d .
C31 C 0.9156(4) 0.5157(3) 0.11643(19) 0.0316(10) Uani 1 1 d .
C32 C 0.8011(4) 0.4863(3) 0.1031(2) 0.0335(10) Uani 1 1 d .
C33 C 0.7389(4) 0.5010(3) 0.1498(2) 0.0427(11) Uani 1 1 d .
H33A H 0.6633 0.4815 0.1397 0.051 Uiso 1 1 calc R
C34 C 0.7828(5) 0.5426(3) 0.2100(2) 0.0461(13) Uani 1 1 d .
C35 C 0.8916(5) 0.5718(3) 0.2229(2) 0.0477(13) Uani 1 1 d .
H35A H 0.9230 0.6009 0.2642 0.057 Uiso 1 1 calc R
C36 C 0.9585(4) 0.5603(3) 0.1772(2) 0.0393(11) Uani 1 1 d .
C37 C 0.7474(4) 0.4413(3) 0.0391(2) 0.0455(12) Uani 1 1 d .
H37A H 0.7019 0.3928 0.0481 0.068 Uiso 1 1 calc R
H37B H 0.8055 0.4193 0.0186 0.068 Uiso 1 1 calc R
H37C H 0.6992 0.4823 0.0083 0.068 Uiso 1 1 calc R
C38 C 0.7094(6) 0.5576(4) 0.2579(3) 0.0732(19) Uani 1 1 d .
H38A H 0.7560 0.5769 0.3015 0.110 Uiso 1 1 calc R
H38B H 0.6714 0.5033 0.2637 0.110 Uiso 1 1 calc R
H38C H 0.6532 0.6022 0.2394 0.110 Uiso 1 1 calc R
C39 C 1.0769(4) 0.5961(3) 0.1946(2) 0.0573(14) Uani 1 1 d .
H39A H 1.1130 0.5813 0.1587 0.086 Uiso 1 1 calc R
H39B H 1.1199 0.5706 0.2370 0.086 Uiso 1 1 calc R
H39C H 1.0746 0.6594 0.1992 0.086 Uiso 1 1 calc R
C121 C 1.1147(4) 0.2670(3) 0.2321(2) 0.0438(12) Uani 1 1 d .
H12A H 1.1652 0.2444 0.2049 0.053 Uiso 1 1 calc R
C122 C 1.1459(5) 0.3620(3) 0.2498(3) 0.0704(18) Uani 1 1 d .
H12B H 1.2247 0.3654 0.2754 0.106 Uiso 1 1 calc R
H12C H 1.0979 0.3853 0.2770 0.106 Uiso 1 1 calc R
H12D H 1.1352 0.3961 0.2085 0.106 Uiso 1 1 calc R
C123 C 1.1368(5) 0.2145(4) 0.2974(2) 0.0662(16) Uani 1 1 d .
H12E H 1.1156 0.1538 0.2869 0.099 Uiso 1 1 calc R
H12F H 1.0923 0.2385 0.3264 0.099 Uiso 1 1 calc R
H12G H 1.2167 0.2177 0.3206 0.099 Uiso 1 1 calc R
C161 C 0.8162(4) 0.1448(3) 0.0316(2) 0.0346(10) Uani 1 1 d .
H16A H 0.8854 0.1275 0.0178 0.041 Uiso 1 1 calc R
C162 C 0.7569(5) 0.0614(3) 0.0450(3) 0.0646(17) Uani 1 1 d .
H16B H 0.8059 0.0297 0.0825 0.097 Uiso 1 1 calc R
H16C H 0.7403 0.0249 0.0047 0.097 Uiso 1 1 calc R
H16D H 0.6868 0.0766 0.0564 0.097 Uiso 1 1 calc R
C163 C 0.7408(4) 0.1951(4) -0.0264(2) 0.0533(14) Uani 1 1 d .
H16E H 0.7786 0.2489 -0.0339 0.080 Uiso 1 1 calc R
H16F H 0.6700 0.2093 -0.0154 0.080 Uiso 1 1 calc R
H16G H 0.7254 0.1595 -0.0672 0.080 Uiso 1 1 calc R
C221 C 1.3553(4) 0.3505(3) 0.1358(2) 0.0444(12) Uani 1 1 d .
H22A H 1.2873 0.3170 0.1390 0.053 Uiso 1 1 calc R
C222 C 1.3318(5) 0.4467(3) 0.1445(3) 0.0639(16) Uani 1 1 d .
H22B H 1.3140 0.4555 0.1878 0.096 Uiso 1 1 calc R
H22C H 1.2680 0.4653 0.1081 0.096 Uiso 1 1 calc R
H22D H 1.3982 0.4810 0.1431 0.096 Uiso 1 1 calc R
C223 C 1.4522(5) 0.3212(4) 0.1929(3) 0.0776(19) Uani 1 1 d .
H22E H 1.4631 0.2585 0.1895 0.116 Uiso 1 1 calc R
H22F H 1.4355 0.3345 0.2359 0.116 Uiso 1 1 calc R
H22G H 1.5207 0.3518 0.1902 0.116 Uiso 1 1 calc R
C261 C 1.2972(4) 0.1729(3) -0.0824(2) 0.0385(11) Uani 1 1 d .
H26A H 1.2475 0.1383 -0.0606 0.046 Uiso 1 1 calc R
C262 C 1.3896(4) 0.1123(3) -0.0950(3) 0.0538(14) Uani 1 1 d .
H26B H 1.4329 0.0882 -0.0521 0.081 Uiso 1 1 calc R
H26C H 1.4396 0.1455 -0.1159 0.081 Uiso 1 1 calc R
H26D H 1.3549 0.0650 -0.1249 0.081 Uiso 1 1 calc R
C263 C 1.2262(4) 0.2071(4) -0.1502(2) 0.0582(15) Uani 1 1 d .
H26E H 1.1756 0.2528 -0.1423 0.087 Uiso 1 1 calc R
H26F H 1.1819 0.1594 -0.1754 0.087 Uiso 1 1 calc R
H26G H 1.2758 0.2310 -0.1762 0.087 Uiso 1 1 calc R
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'
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'
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'
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
O1 Cu1 C31 172.88(15) . .
O1 Cu1 Cu2 130.60(8) . .
C31 Cu1 Cu2 52.31(11) . .
O1 Cu1 Cu2 45.34(8) . 3_765
C31 Cu1 Cu2 136.96(11) . 3_765
Cu2 Cu1 Cu2 85.26(2) . 3_765
O1 Cu2 C31 167.24(15) 3_765 .
O1 Cu2 Cu1 139.76(8) 3_765 .
C31 Cu2 Cu1 51.95(12) . .
O1 Cu2 Cu1 45.03(8) 3_765 3_765
C31 Cu2 Cu1 145.94(12) . 3_765
Cu1 Cu2 Cu1 94.74(2) . 3_765
O1 Al1 N1 110.85(13) . .
O1 Al1 N2 111.17(14) . .
N1 Al1 N2 96.25(14) . .
O1 Al1 C6 117.25(18) . .
N1 Al1 C6 111.48(17) . .
N2 Al1 C6 107.80(17) . .
C2 N1 C11 120.6(3) . .
C2 N1 Al1 119.7(3) . .
C11 N1 Al1 119.6(2) . .
C4 N2 C21 119.5(3) . .
C4 N2 Al1 120.7(3) . .
C21 N2 Al1 119.7(2) . .
Al1 O1 Cu1 144.45(16) . .
Al1 O1 Cu2 118.55(14) . 3_765
Cu1 O1 Cu2 89.62(11) . 3_765
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 122.8(4) . .
N1 C2 C1 120.0(4) . .
C3 C2 C1 117.2(4) . .
C4 C3 C2 128.4(4) . .
C4 C3 H3A 115.8 . .
C2 C3 H3A 115.8 . .
N2 C4 C3 122.3(4) . .
N2 C4 C5 120.0(4) . .
C3 C4 C5 117.7(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Al1 C6 H6A 109.5 . .
Al1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Al1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C16 C11 C12 121.0(4) . .
C16 C11 N1 120.5(3) . .
C12 C11 N1 118.4(3) . .
C13 C12 C11 117.8(4) . .
C13 C12 C121 119.1(4) . .
C11 C12 C121 123.0(4) . .
C14 C13 C12 121.9(4) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
C14 C15 C16 121.0(4) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C15 C16 C11 118.7(4) . .
C15 C16 C161 118.5(4) . .
C11 C16 C161 122.8(4) . .
C22 C21 C26 120.8(4) . .
C22 C21 N2 118.3(4) . .
C26 C21 N2 120.8(3) . .
C23 C22 C21 117.7(4) . .
C23 C22 C221 119.7(4) . .
C21 C22 C221 122.7(4) . .
C24 C23 C22 121.3(5) . .
C24 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C23 C24 C25 120.5(5) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C24 C25 C26 121.4(5) . .
C24 C25 H25A 119.3 . .
C26 C25 H25A 119.3 . .
C25 C26 C21 118.4(4) . .
C25 C26 C261 117.6(4) . .
C21 C26 C261 124.1(4) . .
C36 C31 C32 116.7(4) . .
C36 C31 Cu1 123.2(3) . .
C32 C31 Cu1 110.8(3) . .
C36 C31 Cu2 114.6(3) . .
C32 C31 Cu2 108.0(3) . .
Cu1 C31 Cu2 75.74(15) . .
C33 C32 C31 120.2(4) . .
C33 C32 C37 119.2(4) . .
C31 C32 C37 120.6(4) . .
C34 C33 C32 122.5(5) . .
C34 C33 H33A 118.8 . .
C32 C33 H33A 118.8 . .
C35 C34 C33 117.8(4) . .
C35 C34 C38 122.6(5) . .
C33 C34 C38 119.5(5) . .
C34 C35 C36 122.5(4) . .
C34 C35 H35A 118.8 . .
C36 C35 H35A 118.8 . .
C31 C36 C35 120.2(4) . .
C31 C36 C39 120.5(4) . .
C35 C36 C39 119.3(4) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C12 C121 C123 111.6(4) . .
C12 C121 C122 112.3(4) . .
C123 C121 C122 108.5(4) . .
C12 C121 H12A 108.1 . .
C123 C121 H12A 108.1 . .
C122 C121 H12A 108.1 . .
C121 C122 H12B 109.5 . .
C121 C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C121 C122 H12D 109.5 . .
H12B C122 H12D 109.5 . .
H12C C122 H12D 109.5 . .
C121 C123 H12E 109.5 . .
C121 C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C121 C123 H12G 109.5 . .
H12E C123 H12G 109.5 . .
H12F C123 H12G 109.5 . .
C163 C161 C16 112.5(4) . .
C163 C161 C162 110.0(4) . .
C16 C161 C162 110.6(3) . .
C163 C161 H16A 107.9 . .
C16 C161 H16A 107.9 . .
C162 C161 H16A 107.9 . .
C161 C162 H16B 109.5 . .
C161 C162 H16C 109.5 . .
H16B C162 H16C 109.5 . .
C161 C162 H16D 109.5 . .
H16B C162 H16D 109.5 . .
H16C C162 H16D 109.5 . .
C161 C163 H16E 109.5 . .
C161 C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
C161 C163 H16G 109.5 . .
H16E C163 H16G 109.5 . .
H16F C163 H16G 109.5 . .
C223 C221 C22 112.0(4) . .
C223 C221 C222 109.5(4) . .
C22 C221 C222 112.0(4) . .
C223 C221 H22A 107.7 . .
C22 C221 H22A 107.7 . .
C222 C221 H22A 107.7 . .
C221 C222 H22B 109.5 . .
C221 C222 H22C 109.5 . .
H22B C222 H22C 109.5 . .
C221 C222 H22D 109.5 . .
H22B C222 H22D 109.5 . .
H22C C222 H22D 109.5 . .
C221 C223 H22E 109.5 . .
C221 C223 H22F 109.5 . .
H22E C223 H22F 109.5 . .
C221 C223 H22G 109.5 . .
H22E C223 H22G 109.5 . .
H22F C223 H22G 109.5 . .
C26 C261 C263 111.0(4) . .
C26 C261 C262 111.2(4) . .
C263 C261 C262 109.1(4) . .
C26 C261 H26A 108.5 . .
C263 C261 H26A 108.5 . .
C262 C261 H26A 108.5 . .
C261 C262 H26B 109.5 . .
C261 C262 H26C 109.5 . .
H26B C262 H26C 109.5 . .
C261 C262 H26D 109.5 . .
H26B C262 H26D 109.5 . .
H26C C262 H26D 109.5 . .
C261 C263 H26E 109.5 . .
C261 C263 H26F 109.5 . .
H26E C263 H26F 109.5 . .
C261 C263 H26G 109.5 . .
H26E C263 H26G 109.5 . .
H26F C263 H26G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.855(3) .
Cu1 C31 1.963(4) .
Cu1 Cu2 2.4158(7) .
Cu1 Cu2 2.6221(7) 3_765
Cu2 O1 1.865(2) 3_765
Cu2 C31 1.973(4) .
Cu2 Cu1 2.6221(7) 3_765
Al1 O1 1.711(3) .
Al1 N1 1.924(3) .
Al1 N2 1.924(3) .
Al1 C6 1.967(4) .
N1 C2 1.339(5) .
N1 C11 1.448(5) .
N2 C4 1.349(5) .
N2 C21 1.451(5) .
O1 Cu2 1.865(2) 3_765
C1 C2 1.507(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.401(6) .
C3 C4 1.400(5) .
C3 H3A 0.9500 .
C4 C5 1.507(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C11 C16 1.396(5) .
C11 C12 1.411(5) .
C12 C13 1.395(6) .
C12 C121 1.513(6) .
C13 C14 1.372(6) .
C13 H13A 0.9500 .
C14 C15 1.385(6) .
C14 H14A 0.9500 .
C15 C16 1.395(5) .
C15 H15A 0.9500 .
C16 C161 1.524(5) .
C21 C22 1.409(6) .
C21 C26 1.413(6) .
C22 C23 1.403(6) .
C22 C221 1.521(6) .
C23 C24 1.368(7) .
C23 H23A 0.9500 .
C24 C25 1.368(7) .
C24 H24A 0.9500 .
C25 C26 1.384(6) .
C25 H25A 0.9500 .
C26 C261 1.504(6) .
C31 C36 1.407(6) .
C31 C32 1.439(6) .
C32 C33 1.392(6) .
C32 C37 1.486(6) .
C33 C34 1.377(6) .
C33 H33A 0.9500 .
C34 C35 1.374(7) .
C34 C38 1.517(6) .
C35 C36 1.411(6) .
C35 H35A 0.9500 .
C36 C39 1.514(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C121 C123 1.532(6) .
C121 C122 1.532(7) .
C121 H12A 1.0000 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C123 H12G 0.9800 .
C161 C163 1.523(6) .
C161 C162 1.536(6) .
C161 H16A 1.0000 .
C162 H16B 0.9800 .
C162 H16C 0.9800 .
C162 H16D 0.9800 .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C163 H16G 0.9800 .
C221 C223 1.513(7) .
C221 C222 1.529(6) .
C221 H22A 1.0000 .
C222 H22B 0.9800 .
C222 H22C 0.9800 .
C222 H22D 0.9800 .
C223 H22E 0.9800 .
C223 H22F 0.9800 .
C223 H22G 0.9800 .
C261 C263 1.540(6) .
C261 C262 1.543(6) .
C261 H26A 1.0000 .
C262 H26B 0.9800 .
C262 H26C 0.9800 .
C262 H26D 0.9800 .
C263 H26E 0.9800 .
C263 H26F 0.9800 .
C263 H26G 0.9800 .
