#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:57:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105848.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_7105848
loop_
_publ_author_name
'Janusz Lewinski'
'Tomasz Kaczorowski'
'Iwona Justyniak'
'Daniel Prochowicz'
_publ_section_title
;
 Development of Chiral N,N-Ditopic Metalloligands Based on Cinchona
 Alkaloids for Constructing Homochiral Coordination Polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              950
_journal_paper_doi               10.1039/c0cc03586f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C57 H80 Al2 N4 O2 Zn'
_chemical_formula_weight         972.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5132(10)
_cell_length_b                   18.4101(16)
_cell_length_c                   30.0492(19)
_cell_measurement_reflns_used    21663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      1.018
_cell_volume                     5262.8(8)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
82 frames, ω rotation 2° per frame (170s per frame)
20 frames, ω rotation 2° per frame (170s per frame)
;
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6380
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.8956
_exptl_absorpt_correction_T_min  0.3934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar-shaped
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0837P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                4311
_reflns_number_total             6380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CC03586F.TXT
_cod_data_source_block           comp2b_rev
_cod_original_cell_volume        5262.6(8)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7105848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 -0.2061(10) 1.0624(4) -0.0376(3) 0.049(2) Uani 1 1 d . . .
H1A H -0.2075 1.0473 -0.0692 0.059 Uiso 1 1 calc R . .
H1B H -0.2984 1.0492 -0.0247 0.059 Uiso 1 1 calc R . .
C2 C -0.1937(14) 1.1467(5) -0.0364(3) 0.090(4) Uani 1 1 d . . .
H2A H -0.2726 1.1682 -0.0527 0.135 Uiso 1 1 calc R . .
H2B H -0.1051 1.1616 -0.0504 0.135 Uiso 1 1 calc R . .
H2C H -0.1956 1.1635 -0.0055 0.135 Uiso 1 1 calc R . .
C3 C -0.0693(9) 0.8968(4) -0.0170(3) 0.047(2) Uani 1 1 d . . .
H3A H 0.0157 0.8828 -0.0339 0.057 Uiso 1 1 calc R . .
H3B H -0.0630 0.8728 0.0125 0.057 Uiso 1 1 calc R . .
C4 C -0.1964(12) 0.8656(5) -0.0411(3) 0.068(3) Uani 1 1 d . . .
H4A H -0.1857 0.8128 -0.0439 0.102 Uiso 1 1 calc R . .
H4B H -0.2034 0.8873 -0.0708 0.102 Uiso 1 1 calc R . .
H4C H -0.2818 0.8765 -0.0241 0.102 Uiso 1 1 calc R . .
C5 C 0.3050(13) 1.1501(5) -0.0143(3) 0.069(3) Uani 1 1 d . . .
H5A H 0.3071 1.1695 -0.0451 0.083 Uiso 1 1 calc R . .
H5B H 0.2306 1.1765 0.0021 0.083 Uiso 1 1 calc R . .
C6 C 0.4274(13) 1.1636(7) 0.0048(4) 0.103(4) Uani 1 1 d . . .
H6A H 0.4448 1.2161 0.0047 0.155 Uiso 1 1 calc R . .
H6B H 0.5023 1.1389 -0.0117 0.155 Uiso 1 1 calc R . .
H6C H 0.4257 1.1459 0.0356 0.155 Uiso 1 1 calc R . .
C7 C 0.3753(13) 0.9766(8) 0.0143(4) 0.125(6) Uani 1 1 d . . .
H7A H 0.4681 0.9822 -0.0003 0.150 Uiso 1 1 calc R . .
H7B H 0.3836 0.9978 0.0445 0.150 Uiso 1 1 calc R . .
C8 C 0.3457(17) 0.8902(5) 0.0200(4) 0.144(7) Uani 1 1 d . . .
H8A H 0.4222 0.8681 0.0371 0.216 Uiso 1 1 calc R . .
H8B H 0.3404 0.8674 -0.0094 0.216 Uiso 1 1 calc R . .
H8C H 0.2565 0.8830 0.0357 0.216 Uiso 1 1 calc R . .
C9 C 0.1026(8) 1.0084(5) 0.0719(2) 0.041(2) Uani 1 1 d . . .
H9 H 0.1658 0.9651 0.0703 0.049 Uiso 1 1 calc R . .
C10 C 0.1763(9) 1.0634(4) 0.1017(2) 0.036(2) Uani 1 1 d . . .
C11 C 0.1679(9) 1.1361(5) 0.0950(2) 0.041(2) Uani 1 1 d . . .
H11 H 0.1161 1.1547 0.0705 0.049 Uiso 1 1 calc R . .
C12 C 0.2369(8) 1.1840(4) 0.1248(2) 0.038(2) Uani 1 1 d . . .
H12 H 0.2293 1.2346 0.1189 0.046 Uiso 1 1 calc R . .
C13 C 0.3232(9) 1.0912(4) 0.1662(2) 0.041(2) Uani 1 1 d . . .
C14 C 0.4064(9) 1.0665(5) 0.2030(2) 0.041(2) Uani 1 1 d . . .
H14 H 0.4525 1.1011 0.2213 0.050 Uiso 1 1 calc R . .
C15 C 0.4208(9) 0.9938(5) 0.2122(3) 0.047(2) Uani 1 1 d . . .
H15 H 0.4742 0.9783 0.2372 0.057 Uiso 1 1 calc R . .
C16 C 0.3565(10) 0.9430(5) 0.1847(3) 0.052(3) Uani 1 1 d . . .
H16 H 0.3695 0.8928 0.1908 0.062 Uiso 1 1 calc R . .
C17 C 0.2751(9) 0.9625(4) 0.1491(3) 0.045(2) Uani 1 1 d . . .
H17 H 0.2309 0.9264 0.1313 0.053 Uiso 1 1 calc R . .
C18 C 0.2571(8) 1.0385(4) 0.1389(2) 0.036(2) Uani 1 1 d . . .
C19 C -0.0443(8) 0.9799(5) 0.0892(3) 0.036(2) Uani 1 1 d . . .
H19 H -0.0412 0.9257 0.0875 0.044 Uiso 1 1 calc R . .
C20 C -0.0849(8) 0.9993(5) 0.1375(2) 0.047(2) Uani 1 1 d . . .
H20A H -0.0561 0.9598 0.1580 0.057 Uiso 1 1 calc R . .
H20B H -0.0372 1.0446 0.1468 0.057 Uiso 1 1 calc R . .
C21 C -0.2450(8) 1.0093(5) 0.1390(3) 0.048(2) Uani 1 1 d . . .
H21 H -0.2784 1.0111 0.1706 0.058 Uiso 1 1 calc R . .
C22 C -0.3139(11) 0.9469(5) 0.1145(2) 0.046(2) Uani 1 1 d . . .
H22A H -0.4170 0.9484 0.1189 0.056 Uiso 1 1 calc R . .
H22B H -0.2782 0.9000 0.1260 0.056 Uiso 1 1 calc R . .
C23 C -0.2780(9) 0.9549(5) 0.0647(2) 0.044(2) Uani 1 1 d . . .
H23A H -0.2556 0.9065 0.0523 0.053 Uiso 1 1 calc R . .
H23B H -0.3609 0.9741 0.0487 0.053 Uiso 1 1 calc R . .
C24 C -0.2055(9) 1.0786(4) 0.0701(2) 0.041(2) Uani 1 1 d . . .
H24A H -0.2697 1.0970 0.0467 0.049 Uiso 1 1 calc R . .
H24B H -0.1234 1.1116 0.0714 0.049 Uiso 1 1 calc R . .
C25 C -0.2817(10) 1.0801(4) 0.1150(2) 0.049(2) Uani 1 1 d . . .
H25 H -0.3846 1.0779 0.1083 0.059 Uiso 1 1 calc R . .
C26 C -0.2583(11) 1.1490(6) 0.1420(3) 0.076(3) Uani 1 1 d . . .
H26 H -0.2856 1.1472 0.1723 0.091 Uiso 1 1 calc R . .
C27 C -0.2065(13) 1.2087(6) 0.1285(3) 0.077(3) Uani 1 1 d . . .
H27A H -0.1773 1.2137 0.0984 0.093 Uiso 1 1 calc R . .
H27B H -0.1969 1.2483 0.1485 0.093 Uiso 1 1 calc R . .
C28 C 0.0843(8) 0.9959(4) -0.0948(2) 0.0268(19) Uani 1 1 d . . .
H28 H 0.0155 0.9548 -0.0947 0.032 Uiso 1 1 calc R . .
C29 C 0.0193(8) 1.0554(5) -0.1260(2) 0.031(2) Uani 1 1 d . . .
C30 C 0.0421(8) 1.1265(4) -0.1176(2) 0.031(2) Uani 1 1 d . . .
H30 H 0.1027 1.1411 -0.0941 0.037 Uiso 1 1 calc R . .
C31 C -0.0265(9) 1.1787(4) -0.1445(3) 0.040(2) Uani 1 1 d . . .
H31 H -0.0084 1.2285 -0.1386 0.048 Uiso 1 1 calc R . .
C32 C -0.1377(9) 1.0909(4) -0.1860(3) 0.036(2) Uani 1 1 d . . .
C33 C -0.2334(8) 1.0738(4) -0.2202(3) 0.040(2) Uani 1 1 d . . .
H33 H -0.2796 1.1115 -0.2361 0.049 Uiso 1 1 calc R . .
C34 C -0.2593(9) 1.0031(5) -0.2305(2) 0.045(2) Uani 1 1 d . . .
H34 H -0.3240 0.9919 -0.2535 0.053 Uiso 1 1 calc R . .
C35 C -0.1916(9) 0.9461(4) -0.2074(2) 0.035(2) Uani 1 1 d . . .
H35 H -0.2099 0.8971 -0.2154 0.042 Uiso 1 1 calc R . .
C36 C -0.1021(8) 0.9609(4) -0.1744(2) 0.034(2) Uani 1 1 d . . .
H36 H -0.0594 0.9217 -0.1588 0.041 Uiso 1 1 calc R . .
C37 C -0.0684(8) 1.0331(5) -0.1618(2) 0.035(2) Uani 1 1 d . . .
C38 C 0.2256(8) 0.9625(4) -0.1073(2) 0.033(2) Uani 1 1 d . . .
H38 H 0.2266 0.9120 -0.0950 0.039 Uiso 1 1 calc R . .
C39 C 0.2612(8) 0.9565(4) -0.1575(2) 0.038(2) Uani 1 1 d . . .
H39A H 0.2333 0.9081 -0.1687 0.046 Uiso 1 1 calc R . .
H39B H 0.2084 0.9937 -0.1743 0.046 Uiso 1 1 calc R . .
C40 C 0.4208(8) 0.9677(4) -0.1643(3) 0.035(2) Uani 1 1 d . . .
H40 H 0.4496 0.9539 -0.1952 0.042 Uiso 1 1 calc R . .
C41 C 0.4992(10) 0.9228(5) -0.1298(2) 0.053(3) Uani 1 1 d . . .
H41A H 0.6016 0.9245 -0.1357 0.064 Uiso 1 1 calc R . .
H41B H 0.4683 0.8715 -0.1313 0.064 Uiso 1 1 calc R . .
C42 C 0.4677(10) 0.9542(7) -0.0831(3) 0.068(3) Uani 1 1 d . . .
H42A H 0.4497 0.9139 -0.0621 0.082 Uiso 1 1 calc R . .
H42B H 0.5507 0.9815 -0.0723 0.082 Uiso 1 1 calc R . .
C43 C 0.3858(10) 1.0675(5) -0.1101(3) 0.059(3) Uani 1 1 d . . .
H43A H 0.4540 1.0962 -0.0925 0.071 Uiso 1 1 calc R . .
H43B H 0.3028 1.0986 -0.1158 0.071 Uiso 1 1 calc R . .
C44 C 0.4537(10) 1.0461(4) -0.1551(3) 0.049(3) Uani 1 1 d . . .
H44 H 0.5580 1.0506 -0.1518 0.059 Uiso 1 1 calc R . .
C45 C 0.4075(13) 1.0991(6) -0.1909(4) 0.078(4) Uani 1 1 d . . .
H45 H 0.3996 1.1488 -0.1827 0.094 Uiso 1 1 calc R . .
C46 C 0.3784(12) 1.0826(6) -0.2310(5) 0.087(4) Uani 1 1 d . . .
H46A H 0.3850 1.0335 -0.2406 0.105 Uiso 1 1 calc R . .
H46B H 0.3502 1.1193 -0.2513 0.105 Uiso 1 1 calc R . .
C47 C -0.3994(8) 1.2589(4) -0.2225(3) 0.039(2) Uani 1 1 d . . .
H47A H -0.4336 1.2206 -0.2429 0.047 Uiso 1 1 calc R . .
H47B H -0.4364 1.2481 -0.1924 0.047 Uiso 1 1 calc R . .
C48 C -0.4585(10) 1.3325(5) -0.2378(3) 0.058(3) Uani 1 1 d . . .
H48A H -0.5615 1.3304 -0.2380 0.086 Uiso 1 1 calc R . .
H48B H -0.4246 1.3431 -0.2679 0.086 Uiso 1 1 calc R . .
H48C H -0.4273 1.3707 -0.2174 0.086 Uiso 1 1 calc R . .
C49 C -0.0269(10) 1.2590(5) -0.2638(3) 0.057(3) Uani 1 1 d . . .
H49A H -0.0464 1.2231 -0.2876 0.069 Uiso 1 1 calc R . .
H49B H -0.0282 1.3075 -0.2780 0.069 Uiso 1 1 calc R . .
C50 C 0.1143(11) 1.2461(5) -0.2484(3) 0.070(3) Uani 1 1 d . . .
H50A H 0.1799 1.2506 -0.2734 0.105 Uiso 1 1 calc R . .
H50B H 0.1207 1.1972 -0.2358 0.105 Uiso 1 1 calc R . .
H50C H 0.1383 1.2820 -0.2255 0.105 Uiso 1 1 calc R . .
C60 C 0.3665(12) 0.2457(7) 0.3914(3) 0.084(3) Uani 1 1 d . . .
H60A H 0.4084 0.2465 0.3616 0.127 Uiso 1 1 calc R . .
H60B H 0.3863 0.1989 0.4056 0.127 Uiso 1 1 calc R . .
H60C H 0.4069 0.2849 0.4094 0.127 Uiso 1 1 calc R . .
C61 C 0.2088(12) 0.2562(6) 0.3878(3) 0.066(3) Uani 1 1 d . . .
C62 C 0.1411(13) 0.2691(5) 0.3467(3) 0.065(3) Uani 1 1 d . . .
H62 H 0.1960 0.2721 0.3204 0.078 Uiso 1 1 calc R . .
C63 C -0.0026(13) 0.2775(5) 0.3438(4) 0.069(3) Uani 1 1 d . . .
H63 H -0.0456 0.2846 0.3156 0.083 Uiso 1 1 calc R . .
C64 C -0.0830(14) 0.2755(5) 0.3814(4) 0.074(3) Uani 1 1 d . . .
H64 H -0.1818 0.2821 0.3794 0.089 Uiso 1 1 calc R . .
C65 C -0.0208(16) 0.2640(6) 0.4223(4) 0.080(4) Uani 1 1 d . . .
H65 H -0.0779 0.2620 0.4482 0.096 Uiso 1 1 calc R . .
C66 C 0.1218(14) 0.2555(6) 0.4262(3) 0.067(3) Uani 1 1 d . . .
H66 H 0.1627 0.2490 0.4547 0.081 Uiso 1 1 calc R . .
O1 O 0.0878(5) 1.0346(3) 0.02739(15) 0.0410(15) Uani 1 1 d . . .
O2 O 0.0898(5) 1.0215(3) -0.05068(15) 0.0332(13) Uani 1 1 d . . .
N1 N -0.1897(8) 1.3354(3) -0.15971(18) 0.0393(17) Uani 1 1 d . . .
N2 N -0.1567(7) 1.0044(3) 0.05759(18) 0.0345(17) Uani 1 1 d . . .
N3 N 0.3421(7) 1.0040(5) -0.0841(2) 0.050(2) Uani 1 1 d . . .
N4 N -0.1135(7) 1.1630(4) -0.1770(2) 0.0399(18) Uani 1 1 d . . .
Zn1 Zn -0.19036(11) 1.25518(5) -0.22053(3) 0.0445(3) Uani 1 1 d . . .
Al1 Al -0.0615(3) 1.00380(14) -0.00702(7) 0.0367(6) Uani 1 1 d . . .
Al2 Al 0.2479(3) 1.0321(3) -0.01709(9) 0.0966(15) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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'
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
C2 C1 Al1 118.8(7) . . ?
C2 C1 H1A 107.6 . . ?
Al1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
Al1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al1 118.3(6) . . ?
C4 C3 H3A 107.7 . . ?
Al1 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
Al1 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Al2 114.3(9) . . ?
C6 C5 H5A 108.7 . . ?
Al2 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
Al2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Al2 118.8(10) . . ?
C8 C7 H7A 107.6 . . ?
Al2 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
Al2 C7 H7B 107.6 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C10 111.8(6) . . ?
O1 C9 C19 109.4(6) . . ?
C10 C9 C19 115.7(6) . . ?
O1 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C19 C9 H9 106.4 . . ?
C11 C10 C18 117.6(7) . . ?
C11 C10 C9 122.8(7) . . ?
C18 C10 C9 119.5(7) . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 125.5(7) 3_575 . ?
N1 C12 H12 117.2 3_575 . ?
C11 C12 H12 117.2 . . ?
N1 C13 C18 123.4(7) 3_575 . ?
N1 C13 C14 118.2(8) 3_575 . ?
C18 C13 C14 118.3(7) . . ?
C15 C14 C13 121.4(8) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.4(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 122.5(8) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C10 118.1(7) . . ?
C13 C18 C17 119.2(7) . . ?
C10 C18 C17 122.7(7) . . ?
N2 C19 C20 110.4(6) . . ?
N2 C19 C9 108.8(6) . . ?
C20 C19 C9 117.0(6) . . ?
N2 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C9 C19 H19 106.7 . . ?
C21 C20 C19 107.7(6) . . ?
C21 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C25 108.5(7) . . ?
C22 C21 C20 108.9(8) . . ?
C25 C21 C20 108.4(8) . . ?
C22 C21 H21 110.3 . . ?
C25 C21 H21 110.3 . . ?
C20 C21 H21 110.3 . . ?
C21 C22 C23 107.7(7) . . ?
C21 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N2 C23 C22 111.8(6) . . ?
N2 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N2 C24 C25 112.7(6) . . ?
N2 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N2 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C21 115.2(7) . . ?
C26 C25 C24 114.5(7) . . ?
C21 C25 C24 107.0(7) . . ?
C26 C25 H25 106.5 . . ?
C21 C25 H25 106.5 . . ?
C24 C25 H25 106.5 . . ?
C27 C26 C25 127.5(9) . . ?
C27 C26 H26 116.3 . . ?
C25 C26 H26 116.2 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
O2 C28 C38 109.5(5) . . ?
O2 C28 C29 110.1(6) . . ?
C38 C28 C29 118.8(6) . . ?
O2 C28 H28 105.9 . . ?
C38 C28 H28 105.9 . . ?
C29 C28 H28 105.9 . . ?
C30 C29 C37 121.1(7) . . ?
C30 C29 C28 120.0(6) . . ?
C37 C29 C28 118.8(7) . . ?
C29 C30 C31 118.4(7) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N4 C31 C30 124.5(8) . . ?
N4 C31 H31 117.7 . . ?
C30 C31 H31 117.7 . . ?
N4 C32 C33 117.8(7) . . ?
N4 C32 C37 122.4(7) . . ?
C33 C32 C37 119.8(7) . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.1(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 122.2(7) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C29 127.2(7) . . ?
C36 C37 C32 116.9(7) . . ?
C29 C37 C32 115.8(8) . . ?
N3 C38 C28 109.1(6) . . ?
N3 C38 C39 108.9(6) . . ?
C28 C38 C39 117.5(6) . . ?
N3 C38 H38 106.9 . . ?
C28 C38 H38 106.9 . . ?
C39 C38 H38 106.9 . . ?
C40 C39 C38 109.6(6) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C44 C40 C41 107.1(7) . . ?
C44 C40 C39 108.0(7) . . ?
C41 C40 C39 108.5(6) . . ?
C44 C40 H40 111.0 . . ?
C41 C40 H40 111.0 . . ?
C39 C40 H40 111.0 . . ?
C40 C41 C42 108.6(7) . . ?
C40 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
N3 C42 C41 111.4(7) . . ?
N3 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
N3 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
N3 C43 C44 112.4(7) . . ?
N3 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
N3 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C40 C44 C45 115.3(8) . . ?
C40 C44 C43 108.5(7) . . ?
C45 C44 C43 109.6(8) . . ?
C40 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C43 C44 H44 107.8 . . ?
C46 C45 C44 125.5(10) . . ?
C46 C45 H45 117.3 . . ?
C44 C45 H45 117.3 . . ?
C45 C46 H46A 120.0 . . ?
C45 C46 H46B 120.0 . . ?
H46A C46 H46B 120.0 . . ?
C48 C47 Zn1 113.9(6) . . ?
C48 C47 H47A 108.8 . . ?
Zn1 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
Zn1 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Zn1 120.2(6) . . ?
C50 C49 H49A 107.3 . . ?
Zn1 C49 H49A 107.3 . . ?
C50 C49 H49B 107.3 . . ?
Zn1 C49 H49B 107.3 . . ?
H49A C49 H49B 106.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 116.5(10) . . ?
C62 C61 C60 122.5(10) . . ?
C66 C61 C60 121.1(10) . . ?
C63 C62 C61 121.8(10) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C62 120.0(11) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0(12) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 121.2(11) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 120.4(10) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C9 O1 Al1 119.7(5) . . ?
C9 O1 Al2 122.4(5) . . ?
Al1 O1 Al2 101.6(2) . . ?
C28 O2 Al2 126.0(4) . . ?
C28 O2 Al1 122.9(4) . . ?
Al2 O2 Al1 104.6(2) . . ?
C12 N1 C13 115.6(7) 3_475 3_475 ?
C12 N1 Zn1 116.7(5) 3_475 . ?
C13 N1 Zn1 120.6(5) 3_475 . ?
C23 N2 C24 106.5(6) . . ?
C23 N2 C19 106.2(6) . . ?
C24 N2 C19 109.7(6) . . ?
C23 N2 Al1 117.2(4) . . ?
C24 N2 Al1 111.4(4) . . ?
C19 N2 Al1 105.8(5) . . ?
C43 N3 C42 105.7(7) . . ?
C43 N3 C38 111.3(6) . . ?
C42 N3 C38 106.4(7) . . ?
C43 N3 Al2 113.8(5) . . ?
C42 N3 Al2 115.9(5) . . ?
C38 N3 Al2 103.6(4) . . ?
C31 N4 C32 117.7(7) . . ?
C31 N4 Zn1 117.9(6) . . ?
C32 N4 Zn1 123.9(5) . . ?
C47 Zn1 C49 138.2(3) . . ?
C47 Zn1 N4 111.4(3) . . ?
C49 Zn1 N4 98.6(3) . . ?
C47 Zn1 N1 90.2(3) . . ?
C49 Zn1 N1 118.4(3) . . ?
N4 Zn1 N1 91.2(2) . . ?
O1 Al1 C1 128.9(3) . . ?
O1 Al1 O2 76.1(2) . . ?
C1 Al1 O2 96.2(3) . . ?
O1 Al1 C3 114.6(3) . . ?
C1 Al1 C3 116.4(4) . . ?
O2 Al1 C3 95.2(3) . . ?
O1 Al1 N2 79.4(2) . . ?
C1 Al1 N2 97.2(3) . . ?
O2 Al1 N2 155.4(2) . . ?
C3 Al1 N2 97.2(3) . . ?
O2 Al2 C7 140.1(6) . . ?
O2 Al2 O1 75.4(2) . . ?
C7 Al2 O1 99.8(5) . . ?
O2 Al2 C5 108.9(4) . . ?
C7 Al2 C5 111.0(6) . . ?
O1 Al2 C5 97.8(3) . . ?
O2 Al2 N3 79.0(2) . . ?
C7 Al2 N3 93.9(5) . . ?
O1 Al2 N3 152.8(3) . . ?
C5 Al2 N3 99.1(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
C1 C2 1.558(11) . ?
C1 Al1 1.974(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.523(12) . ?
C3 Al1 1.993(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.322(14) . ?
C5 Al2 2.242(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.626(16) . ?
C7 Al2 1.844(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O1 1.429(9) . ?
C9 C10 1.523(10) . ?
C9 C19 1.581(11) . ?
C9 H9 1.0000 . ?
C10 C11 1.354(10) . ?
C10 C18 1.431(11) . ?
C11 C12 1.418(10) . ?
C11 H11 0.9500 . ?
C12 N1 1.311(9) 3_575 ?
C12 H12 0.9500 . ?
C13 N1 1.371(9) 3_575 ?
C13 C18 1.418(11) . ?
C13 C14 1.432(11) . ?
C14 C15 1.374(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.443(10) . ?
C17 H17 0.9500 . ?
C19 N2 1.499(9) . ?
C19 C20 1.544(11) . ?
C19 H19 1.0000 . ?
C20 C21 1.534(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(11) . ?
C21 C25 1.530(12) . ?
C21 H21 1.0000 . ?
C22 C23 1.542(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.486(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.492(9) . ?
C24 C25 1.532(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(12) . ?
C25 H25 1.0000 . ?
C26 C27 1.270(13) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C28 O2 1.409(8) . ?
C28 C38 1.525(10) . ?
C28 C29 1.569(10) . ?
C28 H28 1.0000 . ?
C29 C30 1.351(10) . ?
C29 C37 1.421(10) . ?
C30 C31 1.415(10) . ?
C30 H30 0.9500 . ?
C31 N4 1.314(10) . ?
C31 H31 0.9500 . ?
C32 N4 1.374(10) . ?
C32 C33 1.410(10) . ?
C32 C37 1.447(11) . ?
C33 C34 1.360(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.415(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.334(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.419(11) . ?
C36 H36 0.9500 . ?
C38 N3 1.516(10) . ?
C38 C39 1.548(9) . ?
C38 H38 1.0000 . ?
C39 C40 1.546(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C44 1.503(10) . ?
C40 C41 1.523(10) . ?
C40 H40 1.0000 . ?
C41 C42 1.547(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N3 1.506(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N3 1.466(11) . ?
C43 C44 1.551(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(14) . ?
C44 H44 1.0000 . ?
C45 C46 1.274(14) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9500 . ?
C46 H46B 0.9500 . ?
C47 C48 1.537(11) . ?
C47 Zn1 1.990(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.440(12) . ?
C49 Zn1 2.029(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C60 C61 1.517(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.411(13) . ?
C61 C66 1.420(13) . ?
C62 C63 1.378(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.370(14) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
O1 Al1 1.847(5) . ?
O1 Al2 2.027(6) . ?
O2 Al2 1.822(6) . ?
O2 Al1 1.975(5) . ?
N1 C12 1.311(9) 3_475 ?
N1 C13 1.371(9) 3_475 ?
N1 Zn1 2.350(6) . ?
N2 Al1 2.142(6) . ?
N3 Al2 2.263(7) . ?
N4 Zn1 2.264(7) . ?
