#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104374.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_7104374
loop_
_publ_author_name
'Ikeda, Chusaku'
'Ueda, Satoko'
'Nabeshima, Tatsuya'
_publ_section_title
;
 Aluminium complexes of N2O2-type dipyrrins: the first
 hetero-multinuclear complexes of metallo-dipyrrins with high
 fluorescence quantum yields.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2544
_journal_page_last               2546
_journal_paper_doi               10.1039/b820141b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C39 H51 Al Cl2 N2 O7 Zn'
_chemical_formula_weight         823.07
_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                 98.9556(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7486(3)
_cell_length_b                   24.8464(7)
_cell_length_c                   15.2711(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4028.64(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37895
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+1.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                8217
_reflns_number_total             9161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820141b.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104374
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
C1 C 0.37270(14) 0.11208(6) 0.56023(9) 0.0202(3) Uani 1 1 d . . .
C2 C 0.47981(15) 0.08754(7) 0.53173(10) 0.0258(3) Uani 1 1 d . . .
H1 H 0.5103 0.0942 0.4776 0.031 Uiso 1 1 calc R . .
C3 C 0.53009(15) 0.05274(6) 0.59708(10) 0.0257(3) Uani 1 1 d . . .
H2 H 0.6022 0.0307 0.5968 0.031 Uiso 1 1 calc R . .
C4 C 0.45422(14) 0.05568(6) 0.66582(9) 0.0202(3) Uani 1 1 d . . .
C5 C 0.46993(14) 0.02649(6) 0.74501(10) 0.0202(3) Uani 1 1 d . . .
C6 C 0.38743(14) 0.02767(6) 0.80813(10) 0.0199(3) Uani 1 1 d . . .
C7 C 0.40013(15) -0.00080(6) 0.88947(10) 0.0235(3) Uani 1 1 d . . .
H3 H 0.4664 -0.0248 0.9118 0.028 Uiso 1 1 calc R . .
C8 C 0.29876(15) 0.01265(6) 0.93028(10) 0.0235(3) Uani 1 1 d . . .
H4 H 0.2814 -0.0006 0.9855 0.028 Uiso 1 1 calc R . .
C9 C 0.22522(14) 0.05012(6) 0.87416(9) 0.0193(3) Uani 1 1 d . . .
N1 N 0.35740(11) 0.09274(5) 0.64078(8) 0.0181(2) Uani 1 1 d . . .
N2 N 0.27837(11) 0.05911(5) 0.79998(8) 0.0177(2) Uani 1 1 d . . .
C10 C 0.28793(14) 0.15112(6) 0.51017(9) 0.0202(3) Uani 1 1 d . . .
C11 C 0.18658(14) 0.17533(6) 0.54374(9) 0.0190(3) Uani 1 1 d . . .
C12 C 0.10533(15) 0.21019(6) 0.49032(10) 0.0237(3) Uani 1 1 d . . .
H5 H 0.0367 0.2261 0.5132 0.028 Uiso 1 1 calc R . .
C13 C 0.12369(17) 0.22183(6) 0.40429(10) 0.0283(3) Uani 1 1 d . . .
H6 H 0.0667 0.2449 0.3682 0.034 Uiso 1 1 calc R . .
C14 C 0.22568(18) 0.19966(7) 0.37100(11) 0.0315(4) Uani 1 1 d . . .
H7 H 0.2401 0.2084 0.3128 0.038 Uiso 1 1 calc R . .
C15 C 0.30570(16) 0.16494(7) 0.42313(10) 0.0272(3) Uani 1 1 d . . .
H8 H 0.3749 0.1498 0.3998 0.033 Uiso 1 1 calc R . .
O1 O 0.16616(10) 0.16636(4) 0.62797(6) 0.0190(2) Uani 1 1 d . . .
C16 C 0.11184(14) 0.07757(6) 0.89268(9) 0.0196(3) Uani 1 1 d . . .
C17 C 0.05379(13) 0.12024(6) 0.84108(9) 0.0184(3) Uani 1 1 d . . .
C18 C -0.05080(14) 0.14617(6) 0.86577(10) 0.0234(3) Uani 1 1 d . . .
H9 H -0.0885 0.1754 0.8312 0.028 Uiso 1 1 calc R . .
C19 C -0.10012(15) 0.12979(7) 0.93998(10) 0.0276(3) Uani 1 1 d . . .
H10 H -0.1719 0.1475 0.9556 0.033 Uiso 1 1 calc R . .
C20 C -0.04494(16) 0.08762(7) 0.99146(11) 0.0295(3) Uani 1 1 d . . .
H11 H -0.0788 0.0763 1.0423 0.035 Uiso 1 1 calc R . .
C21 C 0.05961(16) 0.06224(6) 0.96840(10) 0.0252(3) Uani 1 1 d . . .
H12 H 0.0975 0.0337 1.0044 0.030 Uiso 1 1 calc R . .
O2 O 0.09913(10) 0.13808(4) 0.76833(6) 0.0195(2) Uani 1 1 d . . .
C22 C 0.58608(14) -0.00734(6) 0.76607(10) 0.0220(3) Uani 1 1 d . . .
C23 C 0.70380(15) 0.01719(7) 0.78156(11) 0.0272(3) Uani 1 1 d . . .
H13 H 0.7098 0.0553 0.7782 0.033 Uiso 1 1 calc R . .
C24 C 0.81275(16) -0.01348(7) 0.80190(11) 0.0318(4) Uani 1 1 d . . .
H14 H 0.8928 0.0036 0.8124 0.038 Uiso 1 1 calc R . .
C25 C 0.80410(16) -0.06924(7) 0.80678(11) 0.0314(4) Uani 1 1 d . . .
H15 H 0.8784 -0.0903 0.8202 0.038 Uiso 1 1 calc R . .
C26 C 0.68770(17) -0.09405(7) 0.79210(11) 0.0307(4) Uani 1 1 d . . .
H16 H 0.6821 -0.1321 0.7957 0.037 Uiso 1 1 calc R . .
C27 C 0.57847(16) -0.06330(6) 0.77201(11) 0.0275(3) Uani 1 1 d . . .
H17 H 0.4985 -0.0805 0.7623 0.033 Uiso 1 1 calc R . .
Al1 Al 0.22861(4) 0.113197(16) 0.71004(3) 0.01605(9) Uani 1 1 d . . .
Zn1 Zn 0.003834(17) 0.186096(7) 0.673199(11) 0.02222(6) Uani 1 1 d . . .
Cl1 Cl -0.13649(4) 0.134661(18) 0.58849(3) 0.03185(10) Uani 1 1 d . . .
Cl2 Cl -0.03579(4) 0.267732(16) 0.71364(3) 0.03252(10) Uani 1 1 d . . .
O3 O 0.34136(10) 0.16501(4) 0.77369(7) 0.0199(2) Uani 1 1 d . . .
H18 H 0.375(2) 0.1873(9) 0.7499(15) 0.033(6) Uiso 1 1 d . . .
H19 H 0.347(2) 0.1737(9) 0.8243(17) 0.042(6) Uiso 1 1 d . . .
O4 O 0.10798(11) 0.06416(5) 0.64061(7) 0.0224(2) Uani 1 1 d . . .
H20 H 0.045(2) 0.0781(9) 0.6204(15) 0.038(6) Uiso 1 1 d . . .
H21 H 0.097(2) 0.0344(10) 0.6530(16) 0.046(7) Uiso 1 1 d . . .
O5 O 0.95058(12) 0.03666(5) 0.33268(8) 0.0325(3) Uani 1 1 d . . .
C28 C 1.04833(17) 0.06161(7) 0.39469(12) 0.0321(4) Uani 1 1 d . . .
H22 H 1.0114 0.0790 0.4430 0.038 Uiso 1 1 calc R . .
H23 H 1.0917 0.0895 0.3643 0.038 Uiso 1 1 calc R . .
C29 C 1.14093(17) 0.01873(7) 0.43232(12) 0.0340(4) Uani 1 1 d . . .
H24 H 1.0994 -0.0067 0.4674 0.051 Uiso 1 1 calc R . .
H25 H 1.2123 0.0355 0.4702 0.051 Uiso 1 1 calc R . .
H26 H 1.1712 -0.0005 0.3837 0.051 Uiso 1 1 calc R . .
C30 C 0.8594(2) 0.07348(7) 0.28928(13) 0.0398(4) Uani 1 1 d . . .
H27 H 0.8149 0.0565 0.2346 0.048 Uiso 1 1 calc R . .
H28 H 0.9032 0.1059 0.2718 0.048 Uiso 1 1 calc R . .
C31 C 0.7648(2) 0.09017(10) 0.34649(16) 0.0533(6) Uani 1 1 d . . .
H29 H 0.7218 0.0582 0.3646 0.080 Uiso 1 1 calc R . .
H30 H 0.7029 0.1144 0.3130 0.080 Uiso 1 1 calc R . .
H31 H 0.8078 0.1088 0.3992 0.080 Uiso 1 1 calc R . .
O6 O 0.47441(12) 0.23520(5) 0.68954(8) 0.0300(3) Uani 1 1 d . . .
C32 C 0.58829(18) 0.21395(8) 0.66481(12) 0.0365(4) Uani 1 1 d . . .
H32 H 0.6502 0.2433 0.6630 0.044 Uiso 1 1 calc R . .
H33 H 0.5702 0.1976 0.6051 0.044 Uiso 1 1 calc R . .
C33 C 0.64119(17) 0.17246(8) 0.73114(13) 0.0350(4) Uani 1 1 d . . .
H34 H 0.6658 0.1896 0.7891 0.052 Uiso 1 1 calc R . .
H35 H 0.7152 0.1557 0.7122 0.052 Uiso 1 1 calc R . .
H36 H 0.5773 0.1449 0.7357 0.052 Uiso 1 1 calc R . .
C34 C 0.4220(2) 0.27812(8) 0.63344(13) 0.0429(5) Uani 1 1 d . . .
H37 H 0.4019 0.2653 0.5715 0.051 Uiso 1 1 calc R . .
H38 H 0.4835 0.3079 0.6354 0.051 Uiso 1 1 calc R . .
C35 C 0.3048(2) 0.29754(8) 0.66479(14) 0.0445(5) Uani 1 1 d . . .
H39 H 0.2417 0.2688 0.6579 0.067 Uiso 1 1 calc R . .
H40 H 0.2717 0.3288 0.6296 0.067 Uiso 1 1 calc R . .
H41 H 0.3243 0.3078 0.7274 0.067 Uiso 1 1 calc R . .
O7 O -0.13415(11) 0.31280(4) 0.44672(7) 0.0270(2) Uani 1 1 d . . .
C36 C -0.23852(17) 0.29034(8) 0.48264(11) 0.0345(4) Uani 1 1 d . . .
H42 H -0.3020 0.3186 0.4873 0.041 Uiso 1 1 calc R . .
H43 H -0.2092 0.2758 0.5427 0.041 Uiso 1 1 calc R . .
C37 C -0.2959(2) 0.24622(9) 0.42276(13) 0.0448(5) Uani 1 1 d . . .
H44 H -0.3250 0.2609 0.3635 0.067 Uiso 1 1 calc R . .
H45 H -0.3674 0.2307 0.4467 0.067 Uiso 1 1 calc R . .
H46 H -0.2327 0.2182 0.4189 0.067 Uiso 1 1 calc R . .
C38 C -0.06624(17) 0.35208(7) 0.50459(10) 0.0297(3) Uani 1 1 d . . .
H47 H -0.0407 0.3364 0.5643 0.036 Uiso 1 1 calc R . .
H48 H -0.1206 0.3836 0.5102 0.036 Uiso 1 1 calc R . .
C39 C 0.04827(18) 0.36911(7) 0.46647(12) 0.0337(4) Uani 1 1 d . . .
H49 H 0.1000 0.3375 0.4590 0.050 Uiso 1 1 calc R . .
H50 H 0.0974 0.3947 0.5068 0.050 Uiso 1 1 calc R . .
H51 H 0.0221 0.3863 0.4088 0.050 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'
Al Al 0.0645 0.0514 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 110.04(13) . . ?
N1 C1 C10 123.79(13) . . ?
C2 C1 C10 126.14(13) . . ?
C3 C2 C1 107.06(13) . . ?
C3 C2 H1 126.5 . . ?
C1 C2 H1 126.5 . . ?
C2 C3 C4 107.34(13) . . ?
C2 C3 H2 126.3 . . ?
C4 C3 H2 126.3 . . ?
C5 C4 N1 124.27(13) . . ?
C5 C4 C3 127.13(14) . . ?
N1 C4 C3 108.60(13) . . ?
C4 C5 C6 125.28(13) . . ?
C4 C5 C22 117.48(13) . . ?
C6 C5 C22 117.21(13) . . ?
N2 C6 C5 124.01(13) . . ?
N2 C6 C7 108.78(13) . . ?
C5 C6 C7 127.20(14) . . ?
C8 C7 C6 107.47(13) . . ?
C8 C7 H3 126.3 . . ?
C6 C7 H3 126.3 . . ?
C7 C8 C9 106.93(13) . . ?
C7 C8 H4 126.5 . . ?
C9 C8 H4 126.5 . . ?
N2 C9 C8 110.06(13) . . ?
N2 C9 C16 123.61(13) . . ?
C8 C9 C16 126.28(13) . . ?
C1 N1 C4 106.95(12) . . ?
C1 N1 Al1 126.96(10) . . ?
C4 N1 Al1 126.07(10) . . ?
C9 N2 C6 106.75(12) . . ?
C9 N2 Al1 126.69(10) . . ?
C6 N2 Al1 125.89(10) . . ?
C11 C10 C15 117.61(14) . . ?
C11 C10 C1 123.17(13) . . ?
C15 C10 C1 119.21(13) . . ?
O1 C11 C12 118.44(13) . . ?
O1 C11 C10 121.54(13) . . ?
C12 C11 C10 120.01(13) . . ?
C13 C12 C11 120.85(14) . . ?
C13 C12 H5 119.6 . . ?
C11 C12 H5 119.6 . . ?
C12 C13 C14 119.93(15) . . ?
C12 C13 H6 120.0 . . ?
C14 C13 H6 120.0 . . ?
C15 C14 C13 119.50(14) . . ?
C15 C14 H7 120.3 . . ?
C13 C14 H7 120.3 . . ?
C14 C15 C10 122.05(14) . . ?
C14 C15 H8 119.0 . . ?
C10 C15 H8 119.0 . . ?
C11 O1 Al1 131.04(9) . . ?
C11 O1 Zn1 123.80(9) . . ?
Al1 O1 Zn1 100.37(4) . . ?
C17 C16 C21 117.58(13) . . ?
C17 C16 C9 123.60(13) . . ?
C21 C16 C9 118.78(13) . . ?
O2 C17 C18 118.52(13) . . ?
O2 C17 C16 121.38(13) . . ?
C18 C17 C16 120.08(13) . . ?
C19 C18 C17 120.78(14) . . ?
C19 C18 H9 119.6 . . ?
C17 C18 H9 119.6 . . ?
C20 C19 C18 120.11(15) . . ?
C20 C19 H10 119.9 . . ?
C18 C19 H10 119.9 . . ?
C19 C20 C21 119.58(14) . . ?
C19 C20 H11 120.2 . . ?
C21 C20 H11 120.2 . . ?
C20 C21 C16 121.86(15) . . ?
C20 C21 H12 119.1 . . ?
C16 C21 H12 119.1 . . ?
C17 O2 Al1 132.16(9) . . ?
C17 O2 Zn1 124.97(9) . . ?
Al1 O2 Zn1 100.59(4) . . ?
C23 C22 C27 119.08(14) . . ?
C23 C22 C5 119.76(14) . . ?
C27 C22 C5 121.15(14) . . ?
C22 C23 C24 120.65(15) . . ?
C22 C23 H13 119.7 . . ?
C24 C23 H13 119.7 . . ?
C23 C24 C25 119.77(16) . . ?
C23 C24 H14 120.1 . . ?
C25 C24 H14 120.1 . . ?
C26 C25 C24 120.14(15) . . ?
C26 C25 H15 119.9 . . ?
C24 C25 H15 119.9 . . ?
C25 C26 C27 120.10(16) . . ?
C25 C26 H16 119.9 . . ?
C27 C26 H16 120.0 . . ?
C22 C27 C26 120.26(16) . . ?
C22 C27 H17 119.9 . . ?
C26 C27 H17 119.9 . . ?
O2 Al1 O1 82.50(4) . . ?
O2 Al1 O3 89.73(5) . . ?
O1 Al1 O3 89.89(5) . . ?
O2 Al1 N2 92.05(5) . . ?
O1 Al1 N2 174.41(5) . . ?
O3 Al1 N2 91.34(5) . . ?
O2 Al1 N1 174.32(5) . . ?
O1 Al1 N1 91.83(5) . . ?
O3 Al1 N1 90.23(5) . . ?
N2 Al1 N1 93.63(5) . . ?
O2 Al1 O4 89.10(5) . . ?
O1 Al1 O4 86.48(5) . . ?
O3 Al1 O4 176.30(5) . . ?
N2 Al1 O4 92.21(5) . . ?
N1 Al1 O4 90.59(5) . . ?
O2 Al1 Zn1 41.65(3) . . ?
O1 Al1 Zn1 41.80(3) . . ?
O3 Al1 Zn1 96.67(4) . . ?
N2 Al1 Zn1 132.62(4) . . ?
N1 Al1 Zn1 132.76(4) . . ?
O4 Al1 Zn1 80.14(4) . . ?
O2 Zn1 O1 74.77(4) . . ?
O2 Zn1 Cl2 116.29(3) . . ?
O1 Zn1 Cl2 122.40(3) . . ?
O2 Zn1 Cl1 107.38(3) . . ?
O1 Zn1 Cl1 101.73(3) . . ?
Cl2 Zn1 Cl1 123.558(18) . . ?
O2 Zn1 Al1 37.76(3) . . ?
O1 Zn1 Al1 37.84(3) . . ?
Cl2 Zn1 Al1 134.018(16) . . ?
Cl1 Zn1 Al1 102.407(15) . . ?
Al1 O3 H18 122.7(16) . . ?
Al1 O3 H19 128.2(17) . . ?
H18 O3 H19 107(2) . . ?
Al1 O4 H20 113.5(16) . . ?
Al1 O4 H21 124.8(18) . . ?
H20 O4 H21 111(2) . . ?
C30 O5 C28 114.05(13) . . ?
O5 C28 C29 108.47(13) . . ?
O5 C28 H22 110.0 . . ?
C29 C28 H22 110.0 . . ?
O5 C28 H23 110.0 . . ?
C29 C28 H23 110.0 . . ?
H22 C28 H23 108.4 . . ?
C28 C29 H24 109.5 . . ?
C28 C29 H25 109.5 . . ?
H24 C29 H25 109.5 . . ?
C28 C29 H26 109.5 . . ?
H24 C29 H26 109.5 . . ?
H25 C29 H26 109.5 . . ?
O5 C30 C31 112.70(17) . . ?
O5 C30 H27 109.1 . . ?
C31 C30 H27 109.1 . . ?
O5 C30 H28 109.1 . . ?
C31 C30 H28 109.1 . . ?
H27 C30 H28 107.8 . . ?
C30 C31 H29 109.5 . . ?
C30 C31 H30 109.5 . . ?
H29 C31 H30 109.5 . . ?
C30 C31 H31 109.5 . . ?
H29 C31 H31 109.5 . . ?
H30 C31 H31 109.5 . . ?
C34 O6 C32 112.94(14) . . ?
O6 C32 C33 108.98(14) . . ?
O6 C32 H32 109.9 . . ?
C33 C32 H32 109.9 . . ?
O6 C32 H33 109.9 . . ?
C33 C32 H33 109.9 . . ?
H32 C32 H33 108.3 . . ?
C32 C33 H34 109.5 . . ?
C32 C33 H35 109.5 . . ?
H34 C33 H35 109.5 . . ?
C32 C33 H36 109.5 . . ?
H34 C33 H36 109.5 . . ?
H35 C33 H36 109.5 . . ?
O6 C34 C35 108.81(15) . . ?
O6 C34 H37 109.9 . . ?
C35 C34 H37 109.9 . . ?
O6 C34 H38 109.9 . . ?
C35 C34 H38 109.9 . . ?
H37 C34 H38 108.3 . . ?
C34 C35 H39 109.5 . . ?
C34 C35 H40 109.5 . . ?
H39 C35 H40 109.5 . . ?
C34 C35 H41 109.5 . . ?
H39 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
C36 O7 C38 112.41(13) . . ?
O7 C36 C37 108.85(15) . . ?
O7 C36 H42 109.9 . . ?
C37 C36 H42 109.9 . . ?
O7 C36 H43 109.9 . . ?
C37 C36 H43 109.9 . . ?
H42 C36 H43 108.3 . . ?
C36 C37 H44 109.5 . . ?
C36 C37 H45 109.5 . . ?
H44 C37 H45 109.5 . . ?
C36 C37 H46 109.5 . . ?
H44 C37 H46 109.5 . . ?
H45 C37 H46 109.5 . . ?
O7 C38 C39 108.75(13) . . ?
O7 C38 H47 109.9 . . ?
C39 C38 H47 109.9 . . ?
O7 C38 H48 109.9 . . ?
C39 C38 H48 109.9 . . ?
H47 C38 H48 108.3 . . ?
C38 C39 H49 109.5 . . ?
C38 C39 H50 109.5 . . ?
H49 C39 H50 109.5 . . ?
C38 C39 H51 109.5 . . ?
H49 C39 H51 109.5 . . ?
H50 C39 H51 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
C1 N1 1.3543(18) . ?
C1 C2 1.429(2) . ?
C1 C10 1.462(2) . ?
C2 C3 1.367(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.428(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.398(2) . ?
C4 N1 1.3975(18) . ?
C5 C6 1.408(2) . ?
C5 C22 1.498(2) . ?
C6 N2 1.3980(18) . ?
C6 C7 1.417(2) . ?
C7 C8 1.378(2) . ?
C7 H3 0.9500 . ?
C8 C9 1.420(2) . ?
C8 H4 0.9500 . ?
C9 N2 1.3642(18) . ?
C9 C16 1.462(2) . ?
N1 Al1 1.9363(12) . ?
N2 Al1 1.9364(12) . ?
C10 C11 1.409(2) . ?
C10 C15 1.414(2) . ?
C11 O1 1.3567(16) . ?
C11 C12 1.399(2) . ?
C12 C13 1.389(2) . ?
C12 H5 0.9500 . ?
C13 C14 1.392(2) . ?
C13 H6 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H7 0.9500 . ?
C15 H8 0.9500 . ?
O1 Al1 1.8720(10) . ?
O1 Zn1 2.0339(10) . ?
C16 C17 1.408(2) . ?
C16 C21 1.414(2) . ?
C17 O2 1.3553(16) . ?
C17 C18 1.398(2) . ?
C18 C19 1.385(2) . ?
C18 H9 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H10 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H11 0.9500 . ?
C21 H12 0.9500 . ?
O2 Al1 1.8701(10) . ?
O2 Zn1 2.0296(10) . ?
C22 C23 1.391(2) . ?
C22 C27 1.397(2) . ?
C23 C24 1.391(2) . ?
C23 H13 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H14 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H15 0.9500 . ?
C26 C27 1.394(2) . ?
C26 H16 0.9500 . ?
C27 H17 0.9500 . ?
Al1 O3 1.9246(11) . ?
Al1 O4 1.9652(12) . ?
Al1 Zn1 3.0019(4) . ?
Zn1 Cl2 2.1815(4) . ?
Zn1 Cl1 2.2303(5) . ?
O3 H18 0.78(2) . ?
O3 H19 0.80(3) . ?
O4 H20 0.78(3) . ?
O4 H21 0.78(3) . ?
O5 C30 1.426(2) . ?
O5 C28 1.441(2) . ?
C28 C29 1.509(3) . ?
C28 H22 0.9900 . ?
C28 H23 0.9900 . ?
C29 H24 0.9800 . ?
C29 H25 0.9800 . ?
C29 H26 0.9800 . ?
C30 C31 1.499(3) . ?
C30 H27 0.9900 . ?
C30 H28 0.9900 . ?
C31 H29 0.9800 . ?
C31 H30 0.9800 . ?
C31 H31 0.9800 . ?
O6 C34 1.428(2) . ?
O6 C32 1.437(2) . ?
C32 C33 1.494(3) . ?
C32 H32 0.9900 . ?
C32 H33 0.9900 . ?
C33 H34 0.9800 . ?
C33 H35 0.9800 . ?
C33 H36 0.9800 . ?
C34 C35 1.495(3) . ?
C34 H37 0.9900 . ?
C34 H38 0.9900 . ?
C35 H39 0.9800 . ?
C35 H40 0.9800 . ?
C35 H41 0.9800 . ?
O7 C36 1.436(2) . ?
O7 C38 1.437(2) . ?
C36 C37 1.497(3) . ?
C36 H42 0.9900 . ?
C36 H43 0.9900 . ?
C37 H44 0.9800 . ?
C37 H45 0.9800 . ?
C37 H46 0.9800 . ?
C38 C39 1.502(2) . ?
C38 H47 0.9900 . ?
C38 H48 0.9900 . ?
C39 H49 0.9800 . ?
C39 H50 0.9800 . ?
C39 H51 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
N1 C1 C2 C3 -0.18(18) . . . . ?
C10 C1 C2 C3 -178.37(14) . . . . ?
C1 C2 C3 C4 0.05(18) . . . . ?
C2 C3 C4 C5 179.15(15) . . . . ?
C2 C3 C4 N1 0.08(18) . . . . ?
N1 C4 C5 C6 3.9(2) . . . . ?
C3 C4 C5 C6 -175.00(15) . . . . ?
N1 C4 C5 C22 -173.84(13) . . . . ?
C3 C4 C5 C22 7.2(2) . . . . ?
C4 C5 C6 N2 -0.7(2) . . . . ?
C22 C5 C6 N2 177.03(13) . . . . ?
C4 C5 C6 C7 -179.39(15) . . . . ?
C22 C5 C6 C7 -1.6(2) . . . . ?
N2 C6 C7 C8 0.70(17) . . . . ?
C5 C6 C7 C8 179.51(14) . . . . ?
C6 C7 C8 C9 -0.92(17) . . . . ?
C7 C8 C9 N2 0.85(17) . . . . ?
C7 C8 C9 C16 -176.68(14) . . . . ?
C2 C1 N1 C4 0.22(16) . . . . ?
C10 C1 N1 C4 178.47(13) . . . . ?
C2 C1 N1 Al1 179.05(10) . . . . ?
C10 C1 N1 Al1 -2.7(2) . . . . ?
C5 C4 N1 C1 -179.29(14) . . . . ?
C3 C4 N1 C1 -0.19(16) . . . . ?
C5 C4 N1 Al1 1.9(2) . . . . ?
C3 C4 N1 Al1 -179.03(10) . . . . ?
C8 C9 N2 C6 -0.41(16) . . . . ?
C16 C9 N2 C6 177.19(13) . . . . ?
C8 C9 N2 Al1 -171.42(10) . . . . ?
C16 C9 N2 Al1 6.2(2) . . . . ?
C5 C6 N2 C9 -179.03(13) . . . . ?
C7 C6 N2 C9 -0.17(16) . . . . ?
C5 C6 N2 Al1 -7.9(2) . . . . ?
C7 C6 N2 Al1 170.93(10) . . . . ?
N1 C1 C10 C11 4.6(2) . . . . ?
C2 C1 C10 C11 -177.49(15) . . . . ?
N1 C1 C10 C15 -174.19(14) . . . . ?
C2 C1 C10 C15 3.8(2) . . . . ?
C15 C10 C11 O1 -176.84(14) . . . . ?
C1 C10 C11 O1 4.4(2) . . . . ?
C15 C10 C11 C12 2.1(2) . . . . ?
C1 C10 C11 C12 -176.61(14) . . . . ?
O1 C11 C12 C13 178.43(14) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C11 C10 C15 C14 -1.7(2) . . . . ?
C1 C10 C15 C14 177.08(15) . . . . ?
C12 C11 O1 Al1 165.12(11) . . . . ?
C10 C11 O1 Al1 -15.9(2) . . . . ?
C12 C11 O1 Zn1 14.66(18) . . . . ?
C10 C11 O1 Zn1 -166.33(10) . . . . ?
N2 C9 C16 C17 -7.2(2) . . . . ?
C8 C9 C16 C17 169.96(14) . . . . ?
N2 C9 C16 C21 175.38(14) . . . . ?
C8 C9 C16 C21 -7.4(2) . . . . ?
C21 C16 C17 O2 178.84(13) . . . . ?
C9 C16 C17 O2 1.4(2) . . . . ?
C21 C16 C17 C18 0.6(2) . . . . ?
C9 C16 C17 C18 -176.79(14) . . . . ?
O2 C17 C18 C19 -179.46(14) . . . . ?
C16 C17 C18 C19 -1.2(2) . . . . ?
C17 C18 C19 C20 0.8(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C17 C16 C21 C20 0.4(2) . . . . ?
C9 C16 C21 C20 177.89(15) . . . . ?
C18 C17 O2 Al1 -176.25(11) . . . . ?
C16 C17 O2 Al1 5.5(2) . . . . ?
C18 C17 O2 Zn1 -16.88(18) . . . . ?
C16 C17 O2 Zn1 164.87(10) . . . . ?
C4 C5 C22 C23 65.03(19) . . . . ?
C6 C5 C22 C23 -112.92(16) . . . . ?
C4 C5 C22 C27 -116.07(17) . . . . ?
C6 C5 C22 C27 65.98(19) . . . . ?
C27 C22 C23 C24 0.6(2) . . . . ?
C5 C22 C23 C24 179.50(15) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C23 C22 C27 C26 -0.8(2) . . . . ?
C5 C22 C27 C26 -179.70(15) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C17 O2 Al1 O1 173.38(13) . . . . ?
Zn1 O2 Al1 O1 10.46(5) . . . . ?
C17 O2 Al1 O3 -96.70(13) . . . . ?
Zn1 O2 Al1 O3 100.38(5) . . . . ?
C17 O2 Al1 N2 -5.37(13) . . . . ?
Zn1 O2 Al1 N2 -168.29(5) . . . . ?
C17 O2 Al1 N1 173.8(5) . . . . ?
Zn1 O2 Al1 N1 10.9(6) . . . . ?
C17 O2 Al1 O4 86.81(13) . . . . ?
Zn1 O2 Al1 O4 -76.11(5) . . . . ?
C17 O2 Al1 Zn1 162.92(15) . . . . ?
C11 O1 Al1 O2 -165.81(13) . . . . ?
Zn1 O1 Al1 O2 -10.43(5) . . . . ?
C11 O1 Al1 O3 104.45(12) . . . . ?
Zn1 O1 Al1 O3 -100.17(5) . . . . ?
C11 O1 Al1 N2 -152.9(5) . . . . ?
Zn1 O1 Al1 N2 2.5(6) . . . . ?
C11 O1 Al1 N1 14.23(13) . . . . ?
Zn1 O1 Al1 N1 169.61(5) . . . . ?
C11 O1 Al1 O4 -76.25(12) . . . . ?
Zn1 O1 Al1 O4 79.13(5) . . . . ?
C11 O1 Al1 Zn1 -155.38(15) . . . . ?
C9 N2 Al1 O2 -0.60(12) . . . . ?
C6 N2 Al1 O2 -169.95(12) . . . . ?
C9 N2 Al1 O1 -13.4(6) . . . . ?
C6 N2 Al1 O1 177.2(5) . . . . ?
C9 N2 Al1 O3 89.18(12) . . . . ?
C6 N2 Al1 O3 -80.18(12) . . . . ?
C9 N2 Al1 N1 179.49(12) . . . . ?
C6 N2 Al1 N1 10.13(12) . . . . ?
C9 N2 Al1 O4 -89.78(12) . . . . ?
C6 N2 Al1 O4 100.87(12) . . . . ?
C9 N2 Al1 Zn1 -11.16(14) . . . . ?
C6 N2 Al1 Zn1 179.49(9) . . . . ?
C1 N1 Al1 O2 -5.0(6) . . . . ?
C4 N1 Al1 O2 173.6(5) . . . . ?
C1 N1 Al1 O1 -4.64(12) . . . . ?
C4 N1 Al1 O1 173.98(12) . . . . ?
C1 N1 Al1 O3 -94.53(12) . . . . ?
C4 N1 Al1 O3 84.08(12) . . . . ?
C1 N1 Al1 N2 174.12(12) . . . . ?
C4 N1 Al1 N2 -7.27(12) . . . . ?
C1 N1 Al1 O4 81.86(12) . . . . ?
C4 N1 Al1 O4 -99.52(12) . . . . ?
C1 N1 Al1 Zn1 4.79(15) . . . . ?
C4 N1 Al1 Zn1 -176.60(9) . . . . ?
C17 O2 Zn1 O1 -174.48(11) . . . . ?
Al1 O2 Zn1 O1 -9.88(4) . . . . ?
C17 O2 Zn1 Cl2 66.51(11) . . . . ?
Al1 O2 Zn1 Cl2 -128.89(4) . . . . ?
C17 O2 Zn1 Cl1 -76.68(11) . . . . ?
Al1 O2 Zn1 Cl1 87.91(4) . . . . ?
C17 O2 Zn1 Al1 -164.59(13) . . . . ?
C11 O1 Zn1 O2 167.65(11) . . . . ?
Al1 O1 Zn1 O2 9.87(4) . . . . ?
C11 O1 Zn1 Cl2 -80.58(11) . . . . ?
Al1 O1 Zn1 Cl2 121.64(4) . . . . ?
C11 O1 Zn1 Cl1 62.60(10) . . . . ?
Al1 O1 Zn1 Cl1 -95.18(4) . . . . ?
C11 O1 Zn1 Al1 157.79(13) . . . . ?
O1 Al1 Zn1 O2 -164.34(7) . . . . ?
O3 Al1 Zn1 O2 -82.02(6) . . . . ?
N2 Al1 Zn1 O2 16.00(7) . . . . ?
N1 Al1 Zn1 O2 -178.55(8) . . . . ?
O4 Al1 Zn1 O2 99.87(6) . . . . ?
O2 Al1 Zn1 O1 164.34(7) . . . . ?
O3 Al1 Zn1 O1 82.31(6) . . . . ?
N2 Al1 Zn1 O1 -179.67(7) . . . . ?
N1 Al1 Zn1 O1 -14.21(7) . . . . ?
O4 Al1 Zn1 O1 -95.79(6) . . . . ?
O2 Al1 Zn1 Cl2 76.01(5) . . . . ?
O1 Al1 Zn1 Cl2 -88.32(5) . . . . ?
O3 Al1 Zn1 Cl2 -6.01(4) . . . . ?
N2 Al1 Zn1 Cl2 92.01(6) . . . . ?
N1 Al1 Zn1 Cl2 -102.53(6) . . . . ?
O4 Al1 Zn1 Cl2 175.89(4) . . . . ?
O2 Al1 Zn1 Cl1 -102.45(5) . . . . ?
O1 Al1 Zn1 Cl1 93.22(5) . . . . ?
O3 Al1 Zn1 Cl1 175.53(4) . . . . ?
N2 Al1 Zn1 Cl1 -86.45(5) . . . . ?
N1 Al1 Zn1 Cl1 79.01(6) . . . . ?
O4 Al1 Zn1 Cl1 -2.57(4) . . . . ?
C30 O5 C28 C29 -177.39(15) . . . . ?
C28 O5 C30 C31 -78.5(2) . . . . ?
C34 O6 C32 C33 175.62(15) . . . . ?
C32 O6 C34 C35 -179.69(15) . . . . ?
C38 O7 C36 C37 -174.49(14) . . . . ?
C36 O7 C38 C39 174.21(14) . . . . ?
