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#$Date: 2016-03-21 17:38:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178788 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/42/4104216.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_4104216
loop_
_publ_author_name
'Tomasz Kaczorowski'
'Iwona Justyniak'
'Teodozja Lipińska'
'Janusz Lipkowski'
'Janusz Lewiński'
_publ_contact_author
;
   Prof. Janusz Lewiński,
   Department of Chemistry
   Warsaw University of Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
_publ_contact_author_email       lewin@ch.pw.edu.pl
_publ_contact_author_fax         '048 22 2347279'
_publ_contact_author_phone       '048 22 2347315'
_publ_section_title
;
 Metal Complexes of Cinchonine as Chiral Building Blocks: A Strategy for
 the Construction of Nanotubular Architectures and Helical Coordination
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5393
_journal_page_last               5395
_journal_paper_doi               10.1021/ja8098867
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_sum            'C83 H92 Al2 Cl2 N8 O4'
_chemical_formula_weight         1390.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.9541(2)
_cell_length_b                   18.9541(2)
_cell_length_c                   22.4362(4)
_cell_measurement_reflns_used    10696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6980.50(16)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  71 frames, ω rotation 1.6° per frame (190s per frame)
  65 frames, ω rotation 1.6° per frame (190s per frame) 
  60 frames, ω rotation 1.6° per frame (190s per frame) 
  71 frames, ω rotation 1.6° per frame (190s per frame)
  68 frames, ω rotation 1.6° per frame (190s per frame)
  65 frames, ω rotation 1.6° per frame (190s 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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14422
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1442P)²+2.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                6565
_reflns_number_total             8515
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja8098867_si_006.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        6980.36(16)
_cod_database_code               4104216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'
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
C1 C 0.5812(2) 0.4158(2) 0.00344(16) 0.0466(8) Uani 1 1 d .
H1 H 0.5582 0.3614 -0.0163 0.056 Uiso 1 1 calc R
C2 C 0.6727(2) 0.4564(2) -0.00091(15) 0.0488(9) Uani 1 1 d .
C3 C 0.7210(3) 0.5373(3) -0.01346(18) 0.0607(11) Uani 1 1 d .
H3 H 0.6969 0.5701 -0.0199 0.073 Uiso 1 1 calc R
C4 C 0.8052(3) 0.5723(4) -0.0169(2) 0.0845(17) Uani 1 1 d .
H4 H 0.8365 0.6293 -0.0239 0.101 Uiso 1 1 calc R
C5 C 0.7980(3) 0.4511(4) -0.00065(17) 0.0651(12) Uani 1 1 d .
C6 C 0.8385(4) 0.4038(7) 0.0026(2) 0.117(3) Uani 1 1 d .
H6 H 0.8959 0.4299 -0.0027 0.141 Uiso 1 1 calc R
C7 C 0.7958(4) 0.3230(6) 0.0131(3) 0.095(2) Uani 1 1 d .
H7 H 0.8238 0.2932 0.0157 0.114 Uiso 1 1 calc R
C8 C 0.7136(4) 0.2831(4) 0.02000(19) 0.0759(15) Uani 1 1 d .
H8 H 0.6848 0.2260 0.0270 0.091 Uiso 1 1 calc R
C9 C 0.6720(3) 0.3252(3) 0.01696(17) 0.0540(9) Uani 1 1 d .
H9 H 0.6147 0.2971 0.0228 0.065 Uiso 1 1 calc R
C10 C 0.7125(2) 0.4078(3) 0.00547(16) 0.0577(11) Uani 1 1 d .
C11 C 0.5458(3) 0.4006(3) 0.06818(18) 0.0545(9) Uani 1 1 d .
H11 H 0.4962 0.3451 0.0681 0.065 Uiso 1 1 calc R
C12 C 0.5999(3) 0.4016(3) 0.12021(19) 0.0629(11) Uani 1 1 d .
H12A H 0.5871 0.3454 0.1295 0.076 Uiso 1 1 calc R
H12B H 0.6580 0.4337 0.1088 0.076 Uiso 1 1 calc R
C13 C 0.5837(3) 0.4398(4) 0.1751(2) 0.0738(14) Uani 1 1 d .
H13 H 0.6097 0.4316 0.2112 0.089 Uiso 1 1 calc R
C14 C 0.4913(3) 0.4010(3) 0.1843(2) 0.0699(12) Uani 1 1 d .
H14A H 0.4798 0.4198 0.2224 0.084 Uiso 1 1 calc R
H14B H 0.4653 0.3409 0.1856 0.084 Uiso 1 1 calc R
C15 C 0.4573(3) 0.4272(3) 0.13135(19) 0.0613(11) Uani 1 1 d .
H15A H 0.4061 0.3796 0.1172 0.074 Uiso 1 1 calc R
H15B H 0.4445 0.4692 0.1450 0.074 Uiso 1 1 calc R
C16 C 0.5871(3) 0.5399(3) 0.10129(18) 0.0588(10) Uani 1 1 d .
H16A H 0.5704 0.5817 0.1036 0.071 Uiso 1 1 calc R
H16B H 0.6321 0.5586 0.0721 0.071 Uiso 1 1 calc R
C17 C 0.6172(3) 0.5295(3) 0.1638(2) 0.0675(13) Uani 1 1 d .
H17 H 0.5928 0.5495 0.1943 0.081 Uiso 1 1 calc R
C18 C 0.7066(4) 0.5801(4) 0.1691(2) 0.0809(15) Uani 1 1 d .
H18 H 0.7399 0.5705 0.1425 0.097 Uiso 1 1 calc R
C19 C 0.7413(6) 0.6370(8) 0.2085(4) 0.152(4) Uani 1 1 d .
H19A H 0.7090 0.6475 0.2355 0.183 Uiso 1 1 calc R
H19B H 0.7990 0.6682 0.2105 0.183 Uiso 1 1 calc R
C20 C 0.0558(3) 0.3437(4) 0.0531(2) 0.0715(13) Uani 1 1 d .
H20 H 0.0382 0.2953 0.0266 0.086 Uiso 1 1 calc R
C21 C 0.0693(2) 0.4145(3) 0.01441(18) 0.0633(12) Uani 1 1 d .
C22 C 0.0448(3) 0.4679(4) 0.0312(2) 0.0769(14) Uani 1 1 d .
H22 H 0.0190 0.4626 0.0685 0.092 Uiso 1 1 calc R
C23 C 0.0590(4) 0.5327(5) -0.0093(4) 0.110(2) Uani 1 1 d .
H23 H 0.0418 0.5697 0.0033 0.132 Uiso 1 1 calc R
C24 C 0.1173(3) 0.4956(5) -0.0782(2) 0.099(2) Uani 1 1 d .
C25 C 0.1531(4) 0.5073(8) -0.1352(3) 0.149(5) Uani 1 1 d .
H25 H 0.1605 0.5520 -0.1590 0.179 Uiso 1 1 calc R
C26 C 0.1783(5) 0.4525(9) -0.1575(3) 0.163(6) Uani 1 1 d .
H26 H 0.2004 0.4591 -0.1964 0.196 Uiso 1 1 calc R
C27 C 0.1701(5) 0.3924(7) -0.1226(3) 0.142(4) Uani 1 1 d .
H27 H 0.1891 0.3577 -0.1368 0.170 Uiso 1 1 calc R
C28 C 0.1355(4) 0.3779(5) -0.0673(2) 0.102(2) Uani 1 1 d .
H28 H 0.1310 0.3334 -0.0447 0.122 Uiso 1 1 calc R
C29 C 0.1071(3) 0.4259(4) -0.0433(2) 0.0841(18) Uani 1 1 d .
C30 C 0.1342(3) 0.3573(4) 0.0889(2) 0.0777(15) Uani 1 1 d .
H30 H 0.1357 0.3054 0.0857 0.093 Uiso 1 1 calc R
C31 C 0.2189(3) 0.4268(4) 0.06831(19) 0.0806(16) Uani 1 1 d .
H31A H 0.2445 0.4050 0.0411 0.097 Uiso 1 1 calc R
H31B H 0.2131 0.4692 0.0469 0.097 Uiso 1 1 calc R
C32 C 0.2719(3) 0.4632(5) 0.1244(2) 0.094(2) Uani 1 1 d .
H32 H 0.3300 0.4997 0.1127 0.112 Uiso 1 1 calc R
C33 C 0.2649(4) 0.3965(6) 0.1643(3) 0.111(3) Uani 1 1 d .
H33A H 0.3042 0.4200 0.1976 0.134 Uiso 1 1 calc R
H33B H 0.2774 0.3592 0.1416 0.134 Uiso 1 1 calc R
C34 C 0.1768(4) 0.3491(6) 0.1889(2) 0.109(3) Uani 1 1 d .
H34A H 0.1565 0.2898 0.1868 0.130 Uiso 1 1 calc R
H34B H 0.1765 0.3637 0.2312 0.130 Uiso 1 1 calc R
C35 C 0.1460(3) 0.4551(4) 0.16477(17) 0.0679(14) Uani 1 1 d .
H35A H 0.1295 0.4606 0.2056 0.082 Uiso 1 1 calc R
H35B H 0.1165 0.4710 0.1363 0.082 Uiso 1 1 calc R
C36 C 0.2389(3) 0.5130(4) 0.15741(19) 0.0877(19) Uani 1 1 d .
H36 H 0.2629 0.5242 0.1984 0.105 Uiso 1 1 calc R
C37 C 0.2617(4) 0.5934(6) 0.1306(2) 0.104(2) Uani 1 1 d .
H37 H 0.3121 0.6188 0.1098 0.125 Uiso 1 1 calc R
C38 C 0.2245(6) 0.6336(6) 0.1310(4) 0.137(3) Uani 1 1 d .
H38A H 0.1736 0.6124 0.1509 0.164 Uiso 1 1 calc R
H38B H 0.2475 0.6849 0.1115 0.164 Uiso 1 1 calc R
O1 O 0.55319(18) 0.46121(18) -0.02911(12) 0.0565(7) Uani 1 1 d .
O2 O -0.00747(19) 0.3251(2) 0.09410(12) 0.0705(9) Uani 1 1 d .
N1 N 0.5163(2) 0.4604(2) 0.08099(15) 0.0517(8) Uani 1 1 d .
N2 N 0.8449(3) 0.5313(4) -0.01116(18) 0.0876(15) Uani 1 1 d .
N3 N 0.1228(2) 0.3687(3) 0.15409(16) 0.0733(13) Uani 1 1 d .
N4 N 0.0925(3) 0.5452(5) -0.0606(3) 0.127(3) Uani 1 1 d .
Al1 Al 0.4785 0.4785 0.0000 0.0552(4) Uani 1 2 d S
Al2 Al 0.0000 0.29307(13) 0.1667 0.0739(6) Uani 1 2 d S
Cl1 Cl 0.3585 0.3585 0.0000 0.0684(4) Uani 1 2 d S
Cl2 Cl 0.0000 0.17843(17) 0.1667 0.1418(8) Uani 1 2 d S
C60 C 0.182(5) 0.182(5) 0.5000 0.26(6) Uiso 1 2 d SD
H60A H 0.1793 0.1498 0.4649 0.984 Uiso 0.50 1 calc PR
H60B H 0.1364 0.1927 0.4989 0.984 Uiso 0.50 1 calc PR
H60C H 0.1780 0.1511 0.5362 0.984 Uiso 0.50 1 calc PR
C61 C 0.2593 0.2593 0.5000 0.24(10) Uiso 1 2 d SD
C62 C 0.3219(6) 0.2808(8) 0.4591(4) 0.272(9) Uiso 1 1 d D
H62 H 0.3147 0.2431 0.4285 0.326 Uiso 1 1 calc R
C63 C 0.3944(9) 0.3549(5) 0.4607(5) 0.196(5) Uiso 1 1 d D
H63 H 0.4324 0.3622 0.4303 0.235 Uiso 1 1 calc R
C64 C 0.4199 0.4199 0.5000 0.145(5) Uiso 1 2 d SD
H64 H 0.480(8) 0.480(8) 0.5000 0.174 Uiso 1 2 calc SR
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'
Al Al 0.0645 0.0514 '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
O1 C1 C2 109.9(3) . .
O1 C1 C11 109.4(3) . .
C2 C1 C11 115.6(3) . .
O1 C1 H1 107.2 . .
C2 C1 H1 107.2 . .
C11 C1 H1 107.2 . .
C3 C2 C10 117.4(4) . .
C3 C2 C1 122.8(4) . .
C10 C2 C1 119.8(4) . .
C2 C3 C4 120.9(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
N2 C4 C3 124.4(6) . .
N2 C4 H4 117.8 . .
C3 C4 H4 117.8 . .
N2 C5 C10 126.4(5) . .
N2 C5 C6 117.1(5) . .
C10 C5 C6 116.5(6) . .
C7 C6 C5 120.7(5) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.6 . .
C6 C7 C8 121.5(5) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.3 . .
C7 C8 C9 120.2(6) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 120.7(4) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C5 120.3(4) . .
C9 C10 C2 124.3(4) . .
C5 C10 C2 115.4(4) . .
N1 C11 C12 109.6(3) . .
N1 C11 C1 108.8(3) . .
C12 C11 C1 118.5(3) . .
N1 C11 H11 106.4 . .
C12 C11 H11 106.4 . .
C1 C11 H11 106.4 . .
C13 C12 C11 108.9(3) . .
C13 C12 H12A 109.9 . .
C11 C12 H12A 109.9 . .
C13 C12 H12B 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
C17 C13 C12 109.0(4) . .
C17 C13 C14 107.4(4) . .
C12 C13 C14 109.3(4) . .
C17 C13 H13 110.3 . .
C12 C13 H13 110.3 . .
C14 C13 H13 110.4 . .
C13 C14 C15 107.4(4) . .
C13 C14 H14A 110.2 . .
C15 C14 H14A 110.2 . .
C13 C14 H14B 110.2 . .
C15 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
N1 C15 C14 111.9(3) . .
N1 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
N1 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N1 C16 C17 110.2(4) . .
N1 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
N1 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C18 C17 C13 114.7(4) . .
C18 C17 C16 111.3(4) . .
C13 C17 C16 108.5(4) . .
C18 C17 H17 107.3 . .
C13 C17 H17 107.3 . .
C16 C17 H17 107.3 . .
C19 C18 C17 122.5(6) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 H19A 120.0 . .
C18 C19 H19B 120.0 . .
H19A C19 H19B 120.0 . .
O2 C20 C21 110.0(4) . .
O2 C20 C30 108.6(3) . .
C21 C20 C30 114.6(4) . .
O2 C20 H20 107.8 . .
C21 C20 H20 107.8 . .
C30 C20 H20 107.8 . .
C22 C21 C29 117.7(5) . .
C22 C21 C20 122.2(4) . .
C29 C21 C20 120.1(5) . .
C21 C22 C23 118.2(6) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
N4 C23 C22 126.0(8) . .
N4 C23 H23 117.0 . .
C22 C23 H23 117.0 . .
N4 C24 C25 118.5(8) . .
N4 C24 C29 123.8(5) . .
C25 C24 C29 117.6(9) . .
C24 C25 C26 120.7(8) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C27 C26 C25 118.6(7) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
C26 C27 C28 123.2(11) . .
C26 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C27 C28 C29 121.9(9) . .
C27 C28 H28 119.0 . .
C29 C28 H28 119.0 . .
C28 C29 C21 125.4(6) . .
C28 C29 C24 117.9(5) . .
C21 C29 C24 116.7(6) . .
N3 C30 C31 109.1(5) . .
N3 C30 C20 108.9(3) . .
C31 C30 C20 118.2(4) . .
N3 C30 H30 106.7 . .
C31 C30 H30 106.7 . .
C20 C30 H30 106.7 . .
C32 C31 C30 107.6(4) . .
C32 C31 H31A 110.2 . .
C30 C31 H31A 110.2 . .
C32 C31 H31B 110.2 . .
C30 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
C33 C32 C31 110.3(7) . .
C33 C32 C36 109.6(4) . .
C31 C32 C36 106.9(4) . .
C33 C32 H32 110.0 . .
C31 C32 H32 110.0 . .
C36 C32 H32 110.0 . .
C32 C33 C34 108.4(5) . .
C32 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
C32 C33 H33B 110.0 . .
C34 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
N3 C34 C33 110.4(4) . .
N3 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
N3 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
N3 C35 C36 111.6(5) . .
N3 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
N3 C35 H35B 109.3 . .
C36 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
C37 C36 C35 114.4(5) . .
C37 C36 C32 115.5(4) . .
C35 C36 C32 106.2(5) . .
C37 C36 H36 106.7 . .
C35 C36 H36 106.7 . .
C32 C36 H36 106.7 . .
C38 C37 C36 130.3(6) . .
C38 C37 H37 114.8 . .
C36 C37 H37 114.9 . .
C37 C38 H38A 120.0 . .
C37 C38 H38B 120.0 . .
H38A C38 H38B 120.0 . .
C1 O1 Al1 120.7(2) . .
C20 O2 Al2 118.9(3) . .
C15 N1 C16 107.4(3) . .
C15 N1 C11 107.8(3) . .
C16 N1 C11 109.2(3) . .
C15 N1 Al1 119.5(3) . .
C16 N1 Al1 108.3(3) . .
C11 N1 Al1 104.3(2) . .
C4 N2 C5 115.5(4) . .
C34 N3 C35 109.4(5) . .
C34 N3 C30 108.1(4) . .
C35 N3 C30 109.2(4) . .
C34 N3 Al2 116.0(3) . .
C35 N3 Al2 110.7(3) . .
C30 N3 Al2 103.1(3) . .
C23 N4 C24 117.6(7) . .
O1 Al1 O1 143.4(2) 6 .
O1 Al1 N1 91.59(12) 6 .
O1 Al1 N1 85.11(12) . .
O1 Al1 N1 85.11(12) 6 6
O1 Al1 N1 91.59(12) . 6
N1 Al1 N1 169.5(2) . 6
O1 Al1 Cl1 108.31(10) 6 .
O1 Al1 Cl1 108.31(10) . .
N1 Al1 Cl1 95.25(10) . .
N1 Al1 Cl1 95.25(10) 6 .
O2 Al2 O2 134.9(3) 5 .
O2 Al2 N3 83.76(14) 5 5
O2 Al2 N3 90.46(16) . 5
O2 Al2 N3 90.46(16) 5 .
O2 Al2 N3 83.75(14) . .
N3 Al2 N3 164.9(3) 5 .
O2 Al2 Cl2 112.56(14) 5 .
O2 Al2 Cl2 112.56(14) . .
N3 Al2 Cl2 97.54(16) 5 .
N3 Al2 Cl2 97.54(16) . .
C61 C60 H60A 110.0 . .
C61 C60 H60B 110.0 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 110.0 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C62 110.0(12) 6_556 .
C62 C61 C60 125.6(6) 6_556 .
C62 C61 C60 125(3) . .
C63 C62 C61 123.1(13) . .
C63 C62 H62 118.4 . .
C61 C62 H62 118.4 . .
C62 C63 C64 129.9(14) . .
C62 C63 H63 115.0 . .
C64 C63 H63 115.0 . .
C63 C64 C63 103.8(13) 6_556 .
C63 C64 H64 128.1 6_556 .
C63 C64 H64 128(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.419(5) .
C1 C2 1.508(5) .
C1 C11 1.565(5) .
C1 H1 1.0000 .
C2 C3 1.365(6) .
C2 C10 1.461(6) .
C3 C4 1.391(7) .
C3 H3 0.9500 .
C4 N2 1.330(9) .
C4 H4 0.9500 .
C5 N2 1.343(8) .
C5 C10 1.410(6) .
C5 C6 1.445(9) .
C6 C7 1.347(12) .
C6 H6 0.9500 .
C7 C8 1.358(9) .
C7 H7 0.9500 .
C8 C9 1.375(6) .
C8 H8 0.9500 .
C9 C10 1.380(7) .
C9 H9 0.9500 .
C11 N1 1.520(5) .
C11 C12 1.547(6) .
C11 H11 1.0000 .
C12 C13 1.535(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C17 1.510(8) .
C13 C14 1.538(8) .
C13 H13 1.0000 .
C14 C15 1.547(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N1 1.490(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N1 1.503(6) .
C16 C17 1.563(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.477(8) .
C17 H17 1.0000 .
C18 C19 1.291(11) .
C18 H18 0.9500 .
C19 H19A 0.9500 .
C19 H19B 0.9500 .
C20 O2 1.410(5) .
C20 C21 1.508(8) .
C20 C30 1.593(8) .
C20 H20 1.0000 .
C21 C22 1.362(8) .
C21 C29 1.441(6) .
C22 C23 1.442(9) .
C22 H22 0.9500 .
C23 N4 1.279(10) .
C23 H23 0.9500 .
C24 N4 1.304(11) .
C24 C25 1.412(10) .
C24 C29 1.462(10) .
C25 C26 1.433(17) .
C25 H25 0.9500 .
C26 C27 1.325(16) .
C26 H26 0.9500 .
C27 C28 1.366(9) .
C27 H27 0.9500 .
C28 C29 1.379(10) .
C28 H28 0.9500 .
C30 N3 1.509(6) .
C30 C31 1.553(7) .
C30 H30 1.0000 .
C31 C32 1.541(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.500(9) .
C32 C36 1.556(10) .
C32 H32 1.0000 .
C33 C34 1.550(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N3 1.475(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N3 1.488(8) .
C35 C36 1.550(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.488(11) .
C36 H36 1.0000 .
C37 C38 1.272(13) .
C37 H37 0.9500 .
C38 H38A 0.9500 .
C38 H38B 0.9500 .
O1 Al1 1.733(2) .
O2 Al2 1.768(3) .
N1 Al1 2.045(3) .
N3 Al2 2.053(4) .
Al1 O1 1.733(2) 6
Al1 N1 2.045(3) 6
Al1 Cl1 2.27450(10) .
Al2 O2 1.768(3) 5
Al2 N3 2.053(4) 5
Al2 Cl2 2.173(4) .
C60 C61 1.49(10) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.390(10) 6_556
C61 C62 1.390(12) .
C62 C63 1.390(17) .
C62 H62 0.9500 .
C63 C64 1.391(10) .
C63 H63 0.9500 .
C64 C63 1.391(12) 6_556
C64 H64 1.14(15) .
