#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304861.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_4304861
loop_
_publ_author_name
'Joanna Grundy'
'Natalie E. Mansfield'
'Martyn P. Coles'
'Peter B. Hitchcock'
_publ_section_title
;
Phosphaguanidines as Scaffolds for Multimetallic Complexes Containing
Metal-Functionalized Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2258
_journal_page_last               2260
_journal_paper_doi               10.1021/ic7024457
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H60 Al2 Br1 Cu1 N4 P2'
_chemical_formula_sum            'C42 H60 Al2 Br Cu N4 P2'
_chemical_formula_weight         880.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-05-06T14:46:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.996(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0207(2)
_cell_length_b                   22.0117(3)
_cell_length_c                   16.2740(2)
_cell_measurement_reflns_used    25290
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     4689.01(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.95671E-2
_diffrn_orient_matrix_UB_12      -0.177648E-1
_diffrn_orient_matrix_UB_13      0.530757E-1
_diffrn_orient_matrix_UB_21      -0.363299E-1
_diffrn_orient_matrix_UB_22      -0.355691E-1
_diffrn_orient_matrix_UB_23      -0.358601E-1
_diffrn_orient_matrix_UB_31      0.665197E-1
_diffrn_orient_matrix_UB_32      -0.219811E-1
_diffrn_orient_matrix_UB_33      0.151326E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49059
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.76
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.5975
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+8.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                5932
_reflns_number_total             8218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7024457-file003_4.cif
_cod_data_source_block           (5)-may803
_cod_original_formula_sum        'C42 H60 Al2 Br1 Cu1 N4 P2'
_cod_database_code               4304861
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.22753(3) 0.119135(19) 0.40916(3) 0.02483(12) Uani 1 1 d . . .
Al1 Al 0.26787(10) 0.10927(6) 0.76340(7) 0.0377(3) Uani 1 1 d . . .
Al2 Al 0.18143(11) 0.08857(6) 0.06969(8) 0.0421(3) Uani 1 1 d . . .
Br Br 0.23250(3) 0.012184(18) 0.39767(3) 0.04171(13) Uani 1 1 d . . .
P1 P 0.14867(7) 0.15699(4) 0.49455(6) 0.0248(2) Uani 1 1 d . . .
P2 P 0.29844(7) 0.16610(4) 0.32323(6) 0.0231(2) Uani 1 1 d . . .
N1 N 0.2904(2) 0.11158(14) 0.65302(19) 0.0320(7) Uani 1 1 d . . .
N2 N 0.1432(2) 0.13033(13) 0.66557(19) 0.0293(7) Uani 1 1 d . . .
N3 N 0.3009(2) 0.12618(15) 0.15512(19) 0.0341(8) Uani 1 1 d . . .
N4 N 0.1560(2) 0.11235(15) 0.1738(2) 0.0373(8) Uani 1 1 d . . .
C1 C 0.0158(3) 0.13238(16) 0.4455(2) 0.0272(8) Uani 1 1 d . . .
C2 C -0.0014(3) 0.07051(18) 0.4286(2) 0.0342(9) Uani 1 1 d . . .
H2 H 0.0547 0.0431 0.4448 0.041 Uiso 1 1 calc R . .
C3 C -0.0997(3) 0.0489(2) 0.3883(3) 0.0451(11) Uani 1 1 d . . .
H3 H -0.1111 0.0066 0.3782 0.054 Uiso 1 1 calc R . .
C4 C -0.1813(3) 0.0883(2) 0.3627(3) 0.0489(12) Uani 1 1 d . . .
H4 H -0.2488 0.0731 0.3357 0.059 Uiso 1 1 calc R . .
C5 C -0.1650(3) 0.1497(2) 0.3764(3) 0.0454(11) Uani 1 1 d . . .
H5 H -0.2211 0.1769 0.3567 0.054 Uiso 1 1 calc R . .
C6 C -0.0669(3) 0.17210(18) 0.4188(2) 0.0340(9) Uani 1 1 d . . .
H6 H -0.0564 0.2144 0.4295 0.041 Uiso 1 1 calc R . .
C7 C 0.1488(3) 0.23928(17) 0.5093(3) 0.0324(9) Uani 1 1 d . . .
C8 C 0.1136(3) 0.27588(19) 0.4350(3) 0.0453(11) Uani 1 1 d . . .
H8 H 0.0864 0.258 0.3782 0.054 Uiso 1 1 calc R . .
C9 C 0.1181(4) 0.3390(2) 0.4439(4) 0.0605(14) Uani 1 1 d . . .
H9 H 0.0922 0.364 0.3932 0.073 Uiso 1 1 calc R . .
C10 C 0.1600(4) 0.3652(2) 0.5260(4) 0.0620(15) Uani 1 1 d . . .
H10 H 0.1636 0.4081 0.5314 0.074 Uiso 1 1 calc R . .
C11 C 0.1964(4) 0.3297(2) 0.5994(4) 0.0554(13) Uani 1 1 d . . .
H11 H 0.2257 0.3481 0.6557 0.067 Uiso 1 1 calc R . .
C12 C 0.1906(3) 0.26673(18) 0.5919(3) 0.0412(10) Uani 1 1 d . . .
H12 H 0.2152 0.2423 0.6433 0.049 Uiso 1 1 calc R . .
C13 C 0.1952(3) 0.13059(15) 0.6112(2) 0.0246(8) Uani 1 1 d . . .
C14 C 0.3732(3) 0.10724(19) 0.6184(3) 0.0384(10) Uani 1 1 d . . .
H14 H 0.3442 0.0924 0.5562 0.046 Uiso 1 1 calc R . .
C15 C 0.4501(3) 0.0613(2) 0.6727(3) 0.0575(13) Uani 1 1 d . . .
H15A H 0.4159 0.0223 0.6716 0.086 Uiso 1 1 calc R . .
H15B H 0.4802 0.0757 0.7335 0.086 Uiso 1 1 calc R . .
H15C H 0.504 0.0561 0.6482 0.086 Uiso 1 1 calc R . .
C16 C 0.4240(3) 0.1687(2) 0.6193(3) 0.0617(14) Uani 1 1 d . . .
H16A H 0.3732 0.1976 0.5832 0.093 Uiso 1 1 calc R . .
H16B H 0.4787 0.1641 0.5956 0.093 Uiso 1 1 calc R . .
H16C H 0.4528 0.1837 0.6799 0.093 Uiso 1 1 calc R . .
C17 C 0.0411(3) 0.15430(18) 0.6490(3) 0.0356(9) Uani 1 1 d . . .
H17 H 0.0193 0.1788 0.5936 0.043 Uiso 1 1 calc R . .
C18 C -0.0351(3) 0.1031(2) 0.6386(3) 0.0529(12) Uani 1 1 d . . .
H18A H -0.0367 0.0771 0.5893 0.079 Uiso 1 1 calc R . .
H18B H -0.1032 0.1203 0.627 0.079 Uiso 1 1 calc R . .
H18C H -0.0146 0.079 0.6928 0.079 Uiso 1 1 calc R . .
C19 C 0.0439(4) 0.1956(2) 0.7253(3) 0.0484(11) Uani 1 1 d . . .
H19A H 0.0926 0.2287 0.731 0.073 Uiso 1 1 calc R . .
H19B H 0.0652 0.172 0.78 0.073 Uiso 1 1 calc R . .
H19C H -0.0243 0.2125 0.7139 0.073 Uiso 1 1 calc R . .
C20 C 0.2767(4) 0.0318(2) 0.8237(3) 0.0631(14) Uani 1 1 d . . .
H20A H 0.2635 0.0382 0.8782 0.095 Uiso 1 1 calc R . .
H20B H 0.3452 0.0147 0.8376 0.095 Uiso 1 1 calc R . .
H20C H 0.2258 0.0037 0.7855 0.095 Uiso 1 1 calc R . .
C21 C 0.3263(4) 0.1811(2) 0.8344(3) 0.0540(12) Uani 1 1 d . . .
H21A H 0.3165 0.2166 0.7958 0.081 Uiso 1 1 calc R . .
H21B H 0.3994 0.1747 0.8662 0.081 Uiso 1 1 calc R . .
H21C H 0.2921 0.188 0.8766 0.081 Uiso 1 1 calc R . .
C22 C 0.2853(3) 0.24702(16) 0.2998(2) 0.0271(8) Uani 1 1 d . . .
C23 C 0.2453(3) 0.27144(18) 0.2154(3) 0.0362(10) Uani 1 1 d . . .
H23 H 0.2235 0.2452 0.1658 0.043 Uiso 1 1 calc R . .
C24 C 0.2373(3) 0.33332(19) 0.2032(3) 0.0452(11) Uani 1 1 d . . .
H24 H 0.209 0.3494 0.1454 0.054 Uiso 1 1 calc R . .
C25 C 0.2699(3) 0.3722(2) 0.2743(3) 0.0499(12) Uani 1 1 d . . .
H25 H 0.2654 0.4149 0.2654 0.06 Uiso 1 1 calc R . .
C26 C 0.3091(3) 0.34893(18) 0.3582(3) 0.0459(11) Uani 1 1 d . . .
H26 H 0.3315 0.3757 0.4073 0.055 Uiso 1 1 calc R . .
C27 C 0.3159(3) 0.28673(17) 0.3714(3) 0.0367(10) Uani 1 1 d . . .
H27 H 0.3415 0.2709 0.4296 0.044 Uiso 1 1 calc R . .
C28 C 0.4358(3) 0.15243(16) 0.3728(2) 0.0247(8) Uani 1 1 d . . .
C29 C 0.4663(3) 0.09369(18) 0.4045(2) 0.0354(9) Uani 1 1 d . . .
H29 H 0.4167 0.0625 0.3949 0.043 Uiso 1 1 calc R . .
C30 C 0.5682(3) 0.0809(2) 0.4495(3) 0.0405(10) Uani 1 1 d . . .
H30 H 0.5884 0.041 0.4706 0.049 Uiso 1 1 calc R . .
C31 C 0.6403(3) 0.1259(2) 0.4639(3) 0.0426(11) Uani 1 1 d . . .
H31 H 0.7103 0.1169 0.4948 0.051 Uiso 1 1 calc R . .
C32 C 0.6113(3) 0.1837(2) 0.4338(3) 0.0439(11) Uani 1 1 d . . .
H32 H 0.6615 0.2146 0.4439 0.053 Uiso 1 1 calc R . .
C33 C 0.5090(3) 0.19733(18) 0.3886(2) 0.0313(9) Uani 1 1 d . . .
H33 H 0.4894 0.2376 0.3686 0.038 Uiso 1 1 calc R . .
C34 C 0.2508(3) 0.13290(16) 0.2100(2) 0.0269(8) Uani 1 1 d . . .
C35 C 0.4029(3) 0.1476(2) 0.1655(3) 0.0451(11) Uani 1 1 d . . .
H35 H 0.4268 0.1766 0.2161 0.054 Uiso 1 1 calc R . .
C36 C 0.3972(4) 0.1806(2) 0.0818(3) 0.0603(14) Uani 1 1 d . . .
H36A H 0.3496 0.2148 0.0715 0.09 Uiso 1 1 calc R . .
H36B H 0.3732 0.1525 0.0319 0.09 Uiso 1 1 calc R . .
H36C H 0.4652 0.1958 0.088 0.09 Uiso 1 1 calc R . .
C37 C 0.4776(4) 0.0946(3) 0.1833(4) 0.0803(18) Uani 1 1 d . . .
H37A H 0.481 0.074 0.2377 0.12 Uiso 1 1 calc R . .
H37B H 0.5456 0.1098 0.1897 0.12 Uiso 1 1 calc R . .
H37C H 0.4544 0.0659 0.1341 0.12 Uiso 1 1 calc R . .
C38 C 0.0736(3) 0.1140(2) 0.2092(3) 0.0498(12) Uani 1 1 d . . .
H38 H 0.1048 0.1144 0.2749 0.06 Uiso 1 1 calc R . .
C39 C 0.0102(4) 0.0566(3) 0.1809(4) 0.0824(19) Uani 1 1 d . . .
H39A H 0.0545 0.0209 0.201 0.124 Uiso 1 1 calc R . .
H39B H -0.0217 0.0557 0.1166 0.124 Uiso 1 1 calc R . .
H39C H -0.0429 0.0559 0.2069 0.124 Uiso 1 1 calc R . .
C40 C 0.0100(4) 0.1709(3) 0.1795(4) 0.0871(19) Uani 1 1 d . . .
H40A H 0.054 0.2067 0.1988 0.131 Uiso 1 1 calc R . .
H40B H -0.0433 0.1719 0.2053 0.131 Uiso 1 1 calc R . .
H40C H -0.0217 0.1711 0.1152 0.131 Uiso 1 1 calc R . .
C41 C 0.1109(4) 0.1375(2) -0.0337(3) 0.0679(15) Uani 1 1 d . . .
H41A H 0.1281 0.1228 -0.0835 0.102 Uiso 1 1 calc R . .
H41B H 0.132 0.18 -0.0218 0.102 Uiso 1 1 calc R . .
H41C H 0.0369 0.1343 -0.048 0.102 Uiso 1 1 calc R . .
C42 C 0.1965(6) 0.0020(2) 0.0556(4) 0.104(2) Uani 1 1 d . . .
H42A H 0.2097 -0.0053 0.0012 0.156 Uiso 1 1 calc R . .
H42B H 0.1335 -0.0189 0.0524 0.156 Uiso 1 1 calc R . .
H42C H 0.2537 -0.0134 0.1059 0.156 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 0 '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'
Br Br -0.2901 2.4595 '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'
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 Cu P2 130.45(4) . . ?
P1 Cu Br 117.24(3) . . ?
P2 Cu Br 112.22(3) . . ?
N1 Al1 N2 68.47(13) . . ?
N1 Al1 C20 119.26(19) . . ?
N2 Al1 C20 119.67(19) . . ?
N1 Al1 C21 110.75(18) . . ?
N2 Al1 C21 110.65(18) . . ?
C20 Al1 C21 118.2(2) . . ?
N4 Al2 C42 115.7(2) . . ?
N4 Al2 N3 68.74(13) . . ?
C42 Al2 N3 113.7(3) . . ?
N4 Al2 C41 114.5(2) . . ?
C42 Al2 C41 119.0(3) . . ?
N3 Al2 C41 115.20(19) . . ?
C7 P1 C1 107.73(17) . . ?
C7 P1 C13 101.03(17) . . ?
C1 P1 C13 106.37(16) . . ?
C7 P1 Cu 118.44(12) . . ?
C1 P1 Cu 105.88(12) . . ?
C13 P1 Cu 116.63(12) . . ?
C22 P2 C28 105.41(16) . . ?
C22 P2 C34 101.68(16) . . ?
C28 P2 C34 108.57(16) . . ?
C22 P2 Cu 123.35(12) . . ?
C28 P2 Cu 106.41(11) . . ?
C34 P2 Cu 110.71(12) . . ?
C13 N1 C14 127.8(3) . . ?
C13 N1 Al1 90.9(2) . . ?
C14 N1 Al1 140.6(2) . . ?
C13 N2 C17 127.6(3) . . ?
C13 N2 Al1 90.0(2) . . ?
C17 N2 Al1 140.4(2) . . ?
C34 N3 C35 128.3(3) . . ?
C34 N3 Al2 90.0(2) . . ?
C35 N3 Al2 141.4(2) . . ?
C34 N4 C38 128.6(3) . . ?
C34 N4 Al2 90.7(2) . . ?
C38 N4 Al2 140.7(3) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 P1 116.9(3) . . ?
C6 C1 P1 123.7(3) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 119.9(4) . . ?
C4 C5 C6 120.5(4) . . ?
C5 C6 C1 119.8(4) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 118.5(3) . . ?
C12 C7 P1 122.4(3) . . ?
C7 C8 C9 119.9(5) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 C12 120.1(5) . . ?
C11 C12 C7 120.4(4) . . ?
N1 C13 N2 110.3(3) . . ?
N1 C13 P1 122.6(3) . . ?
N2 C13 P1 127.0(3) . . ?
N1 C14 C15 108.4(3) . . ?
N1 C14 C16 111.7(3) . . ?
C15 C14 C16 110.8(4) . . ?
N2 C17 C18 110.9(3) . . ?
N2 C17 C19 109.1(3) . . ?
C18 C17 C19 110.1(3) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 P2 124.1(3) . . ?
C27 C22 P2 117.4(3) . . ?
C24 C23 C22 120.5(4) . . ?
C23 C24 C25 120.6(4) . . ?
C26 C25 C24 119.8(4) . . ?
C25 C26 C27 120.2(4) . . ?
C26 C27 C22 120.4(4) . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 P2 124.1(3) . . ?
C29 C28 P2 116.7(3) . . ?
C30 C29 C28 120.3(4) . . ?
C31 C30 C29 120.1(4) . . ?
C30 C31 C32 120.1(4) . . ?
C31 C32 C33 120.4(4) . . ?
C28 C33 C32 120.1(4) . . ?
N4 C34 N3 110.5(3) . . ?
N4 C34 P2 121.2(3) . . ?
N3 C34 P2 128.2(3) . . ?
N3 C35 C36 108.4(3) . . ?
N3 C35 C37 110.7(4) . . ?
C36 C35 C37 110.4(4) . . ?
N4 C38 C39 108.5(4) . . ?
N4 C38 C40 110.6(4) . . ?
C39 C38 C40 112.3(4) . . ?
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
Cu P1 2.2246(10) . ?
Cu P2 2.2379(10) . ?
Cu Br 2.3646(6) . ?
Al1 N1 1.933(3) . ?
Al1 N2 1.952(3) . ?
Al1 C20 1.948(5) . ?
Al1 C21 1.956(4) . ?
Al2 N4 1.925(3) . ?
Al2 C42 1.939(5) . ?
Al2 N3 1.938(3) . ?
Al2 C41 1.943(4) . ?
P1 C7 1.827(4) . ?
P1 C1 1.827(4) . ?
P1 C13 1.865(3) . ?
P2 C22 1.817(4) . ?
P2 C28 1.827(4) . ?
P2 C34 1.869(4) . ?
N1 C13 1.331(5) . ?
N1 C14 1.464(5) . ?
N2 C13 1.333(4) . ?
N2 C17 1.457(5) . ?
N3 C34 1.328(4) . ?
N3 C35 1.457(5) . ?
N4 C34 1.326(5) . ?
N4 C38 1.465(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.392(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.389(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.397(6) . ?
C8 C9 1.395(6) . ?
C9 C10 1.378(7) . ?
C10 C11 1.363(7) . ?
C11 C12 1.392(6) . ?
C14 C15 1.511(6) . ?
C14 C16 1.525(6) . ?
C17 C18 1.519(6) . ?
C17 C19 1.528(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.396(5) . ?
C23 C24 1.375(6) . ?
C24 C25 1.378(6) . ?
C25 C26 1.375(6) . ?
C26 C27 1.384(6) . ?
C28 C33 1.381(5) . ?
C28 C29 1.401(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.374(6) . ?
C31 C32 1.372(6) . ?
C32 C33 1.390(5) . ?
C35 C36 1.521(6) . ?
C35 C37 1.525(6) . ?
C38 C39 1.519(6) . ?
C38 C40 1.513(7) . ?
