#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:29:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/20/7702044.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_7702044
loop_
_publ_author_name
'Kan, Chao'
'Ge, Jilei'
'Ma, Haiyan'
_publ_section_title
;
 Aluminum methyl, alkoxide and α-alkoxy ester complexes supported by
 6,6'-dimethylbiphenyl-bridged salen ligands: synthesis, characterization
 and catalysis for rac-lactide polymerization.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6682
_journal_page_last               6695
_journal_paper_doi               10.1039/c5dt04633e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C77 H83 Al2 N2 O2'
_chemical_formula_weight         1122.41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.220(3)
_cell_angle_beta                 107.539(3)
_cell_angle_gamma                102.510(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4917(18)
_cell_length_b                   17.564(3)
_cell_length_c                   18.529(3)
_cell_measurement_reflns_used    3009
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.47
_cell_volume                     3234.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23299
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         12653
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                7622
_reflns_number_total             12653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04633e2.cif
_cod_data_source_block           mo_dm13718_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Al1 Al 0.79572(9) 0.33443(6) 0.23125(6) 0.019 Uani 1 1 d .
Al2 Al 1.17581(10) 0.15147(6) 0.39193(6) 0.023 Uani 1 1 d .
N1 N 0.7019(3) 0.29869(16) 0.29728(16) 0.0179(6) Uani 1 1 d .
N2 N 1.0324(3) 0.19317(17) 0.35292(17) 0.020 Uani 1 1 d .
O1 O 0.7638(2) 0.43000(14) 0.24805(15) 0.024 Uani 1 1 d .
O2 O 1.0862(2) 0.04709(14) 0.32259(14) 0.025 Uani 1 1 d .
C1 C 0.7020(4) 0.2495(3) 0.1221(2) 0.041 Uani 1 1 d .
H1A H 0.6421 0.2018 0.1240 0.061 Uiso 1 1 calc R
H1B H 0.7634 0.2305 0.1008 0.061 Uiso 1 1 calc R
H1C H 0.6534 0.2735 0.0864 0.061 Uiso 1 1 calc R
C2 C 0.9826(4) 0.3657(3) 0.2748(3) 0.034 Uani 1 1 d .
H2A H 1.0173 0.3966 0.2451 0.051 Uiso 1 1 calc R
H2B H 1.0074 0.3150 0.2685 0.051 Uiso 1 1 calc R
H2C H 1.0175 0.4014 0.3326 0.051 Uiso 1 1 calc R
C3 C 1.2092(4) 0.1614(3) 0.5044(2) 0.035 Uani 1 1 d .
H3A H 1.1653 0.1074 0.5053 0.052 Uiso 1 1 calc R
H3B H 1.1767 0.2044 0.5298 0.052 Uiso 1 1 calc R
H3C H 1.3024 0.1774 0.5347 0.052 Uiso 1 1 calc R
C4 C 1.3158(4) 0.2001(3) 0.3621(2) 0.034 Uani 1 1 d .
H4A H 1.3961 0.1944 0.3944 0.052 Uiso 1 1 calc R
H4B H 1.3271 0.2597 0.3730 0.052 Uiso 1 1 calc R
H4C H 1.2944 0.1706 0.3040 0.052 Uiso 1 1 calc R
C5 C 0.6806(3) 0.45715(19) 0.27384(19) 0.016 Uani 1 1 d .
C6 C 0.6596(3) 0.53252(19) 0.2671(2) 0.019 Uani 1 1 d .
C7 C 0.5730(3) 0.5593(2) 0.2961(2) 0.020 Uani 1 1 d .
H7 H 0.5602 0.6100 0.2924 0.024 Uiso 1 1 calc R
C8 C 0.5020(3) 0.5158(2) 0.3310(2) 0.019 Uani 1 1 d .
C9 C 0.5203(3) 0.44305(19) 0.3359(2) 0.018 Uani 1 1 d .
H9 H 0.4727 0.4123 0.3585 0.021 Uiso 1 1 calc R
C10 C 0.6097(3) 0.41253(19) 0.30775(19) 0.0162(7) Uani 1 1 d .
C11 C 0.6227(3) 0.3358(2) 0.31464(19) 0.0185(7) Uani 1 1 d .
H11 H 0.5660 0.3084 0.3346 0.022 Uiso 1 1 calc R
C12 C 0.6856(4) 0.2188(2) 0.3075(3) 0.033 Uani 1 1 d .
C13 C 0.5664(3) 0.1559(2) 0.2599(2) 0.027 Uani 1 1 d .
H13 H 0.5015 0.1653 0.2208 0.033 Uiso 1 1 calc R
C14 C 0.5436(4) 0.0806(2) 0.2698(3) 0.035 Uani 1 1 d .
H14 H 0.4636 0.0369 0.2367 0.042 Uiso 1 1 calc R
C15 C 0.6371(4) 0.0682(2) 0.3281(3) 0.038 Uani 1 1 d .
H15 H 0.6192 0.0166 0.3364 0.046 Uiso 1 1 calc R
C16 C 0.7576(4) 0.1301(2) 0.3752(2) 0.028 Uani 1 1 d .
C17 C 0.7824(3) 0.2060(2) 0.3644(2) 0.019 Uani 1 1 d .
C18 C 0.9108(3) 0.2748(2) 0.41478(19) 0.019 Uani 1 1 d .
C19 C 0.9182(3) 0.3474(2) 0.4756(2) 0.024 Uani 1 1 d .
C20 C 1.0372(4) 0.4116(2) 0.5207(2) 0.030 Uani 1 1 d .
H20 H 1.0414 0.4616 0.5598 0.036 Uiso 1 1 calc R
C21 C 1.1469(4) 0.4044(2) 0.5100(2) 0.030 Uani 1 1 d .
H21 H 1.2265 0.4489 0.5416 0.036 Uiso 1 1 calc R
C22 C 1.1426(4) 0.3321(3) 0.4531(3) 0.041 Uani 1 1 d .
H22 H 1.2191 0.3261 0.4461 0.049 Uiso 1 1 calc R
C23 C 1.0247(4) 0.2683(2) 0.4063(2) 0.033 Uani 1 1 d .
C24 C 0.9489(3) 0.1560(2) 0.2781(2) 0.019 Uani 1 1 d .
H24 H 0.8881 0.1820 0.2589 0.023 Uiso 1 1 calc R
C25 C 0.9427(3) 0.0783(2) 0.2225(2) 0.018 Uani 1 1 d .
C26 C 0.8596(3) 0.0557(2) 0.1411(2) 0.019 Uani 1 1 d .
H26 H 0.8131 0.0915 0.1270 0.022 Uiso 1 1 calc R
C27 C 0.8444(3) -0.01763(19) 0.0814(2) 0.017 Uani 1 1 d .
C28 C 0.9125(3) -0.0689(2) 0.1062(2) 0.017 Uani 1 1 d .
H28 H 0.9024 -0.1197 0.0656 0.021 Uiso 1 1 calc R
C29 C 0.9935(3) -0.05132(19) 0.1856(2) 0.018 Uani 1 1 d .
C30 C 1.0107(3) 0.0255(2) 0.2461(2) 0.018 Uani 1 1 d .
C31 C 1.0639(3) -0.1117(2) 0.2078(2) 0.021 Uani 1 1 d .
C32 C 1.0308(4) -0.1371(2) 0.2750(2) 0.032 Uani 1 1 d .
H32A H 0.9381 -0.1676 0.2541 0.048 Uiso 1 1 calc R
H32B H 1.0537 -0.0865 0.3227 0.048 Uiso 1 1 calc R
H32C H 1.0798 -0.1731 0.2906 0.048 Uiso 1 1 calc R
C33 C 1.2107(3) -0.0660(2) 0.2438(2) 0.030 Uani 1 1 d .
H33A H 1.2565 -0.1046 0.2563 0.044 Uiso 1 1 calc R
H33B H 1.2341 -0.0178 0.2937 0.044 Uiso 1 1 calc R
H33C H 1.2351 -0.0464 0.2041 0.044 Uiso 1 1 calc R
C34 C 1.0256(4) -0.1914(2) 0.1335(2) 0.025 Uani 1 1 d .
C35 C 0.9060(4) -0.2528(2) 0.1033(3) 0.039 Uani 1 1 d .
H35 H 0.8475 -0.2452 0.1293 0.047 Uiso 1 1 calc R
C36 C 0.8702(5) -0.3251(3) 0.0357(3) 0.051 Uani 1 1 d .
H36 H 0.7889 -0.3672 0.0171 0.061 Uiso 1 1 calc R
C37 C 0.9505(5) -0.3357(3) -0.0038(3) 0.058 Uani 1 1 d .
H37 H 0.9242 -0.3846 -0.0510 0.069 Uiso 1 1 calc R
C38 C 1.0700(5) -0.2763(3) 0.0238(3) 0.049 Uani 1 1 d .
H38 H 1.1270 -0.2843 -0.0035 0.059 Uiso 1 1 calc R
C39 C 1.1061(4) -0.2044(2) 0.0921(2) 0.034 Uani 1 1 d .
H39 H 1.1882 -0.1630 0.1109 0.041 Uiso 1 1 calc R
C40 C 0.7594(3) -0.0374(2) -0.0078(2) 0.022 Uani 1 1 d .
C41 C 0.8186(5) 0.0310(3) -0.0342(3) 0.044 Uani 1 1 d .
H41A H 0.9098 0.0369 -0.0226 0.066 Uiso 1 1 calc R
H41B H 0.8117 0.0843 -0.0043 0.066 Uiso 1 1 calc R
H41C H 0.7724 0.0157 -0.0928 0.066 Uiso 1 1 calc R
C42 C 0.6248(4) -0.0333(3) -0.0137(2) 0.041 Uani 1 1 d .
H42A H 0.5690 -0.0492 -0.0710 0.062 Uiso 1 1 calc R
H42B H 0.6323 0.0240 0.0173 0.062 Uiso 1 1 calc R
H42C H 0.5872 -0.0721 0.0086 0.062 Uiso 1 1 calc R
C43 C 0.7474(3) -0.1244(2) -0.0626(2) 0.022 Uani 1 1 d .
C44 C 0.6640(4) -0.1962(2) -0.0654(3) 0.042 Uani 1 1 d .
H44 H 0.6125 -0.1917 -0.0337 0.050 Uiso 1 1 calc R
C45 C 0.6558(5) -0.2753(3) -0.1149(3) 0.061 Uani 1 1 d .
H45 H 0.5979 -0.3245 -0.1174 0.073 Uiso 1 1 calc R
C46 C 0.7312(5) -0.2819(3) -0.1600(3) 0.056 Uani 1 1 d .
H46 H 0.7252 -0.3357 -0.1935 0.068 Uiso 1 1 calc R
C47 C 0.8132(5) -0.2128(3) -0.1567(3) 0.054 Uani 1 1 d .
H47 H 0.8670 -0.2180 -0.1867 0.065 Uiso 1 1 calc R
C48 C 0.8200(4) -0.1344(3) -0.1104(2) 0.038 Uani 1 1 d .
H48 H 0.8754 -0.0861 -0.1110 0.046 Uiso 1 1 calc R
C49 C 0.8036(4) 0.3560(3) 0.4963(3) 0.037 Uani 1 1 d .
H49A H 0.8283 0.3731 0.5554 0.056 Uiso 1 1 calc R
H49B H 0.7334 0.3021 0.4687 0.056 Uiso 1 1 calc R
H49C H 0.7745 0.3986 0.4784 0.056 Uiso 1 1 calc R
C50 C 0.8560(4) 0.1139(3) 0.4401(3) 0.042 Uani 1 1 d .
H50A H 0.9200 0.0980 0.4198 0.063 Uiso 1 1 calc R
H50B H 0.8118 0.0683 0.4531 0.063 Uiso 1 1 calc R
H50C H 0.8995 0.1650 0.4894 0.063 Uiso 1 1 calc R
C51 C 0.7344(4) 0.5795(2) 0.2281(2) 0.0280(8) Uani 1 1 d .
C52 C 0.6851(4) 0.6515(2) 0.2147(3) 0.0381(10) Uani 1 1 d .
H52A H 0.7353 0.6810 0.1904 0.057 Uiso 1 1 calc R
H52B H 0.6950 0.6910 0.2672 0.057 Uiso 1 1 calc R
H52C H 0.5937 0.6284 0.1781 0.057 Uiso 1 1 calc R
C53 C 0.8773(4) 0.6183(3) 0.2847(3) 0.037 Uani 1 1 d .
H53A H 0.9137 0.5736 0.2897 0.055 Uiso 1 1 calc R
H53B H 0.8859 0.6538 0.3386 0.055 Uiso 1 1 calc R
H53C H 0.9239 0.6525 0.2621 0.055 Uiso 1 1 calc R
C54 C 0.7129(4) 0.5188(2) 0.1442(2) 0.026 Uani 1 1 d .
C55 C 0.5896(4) 0.4698(3) 0.0902(2) 0.037 Uani 1 1 d .
H55 H 0.5191 0.4739 0.1059 0.045 Uiso 1 1 calc R
C56 C 0.5656(5) 0.4143(3) 0.0132(3) 0.051 Uani 1 1 d .
H56 H 0.4797 0.3808 -0.0232 0.061 Uiso 1 1 calc R
C57 C 0.6678(6) 0.4084(3) -0.0100(3) 0.054 Uani 1 1 d .
H57 H 0.6524 0.3707 -0.0625 0.065 Uiso 1 1 calc R
C58 C 0.7907(5) 0.4567(3) 0.0427(3) 0.052 Uani 1 1 d .
H58 H 0.8607 0.4529 0.0264 0.063 Uiso 1 1 calc R
C59 C 0.8148(4) 0.5114(3) 0.1198(3) 0.038 Uani 1 1 d .
H59 H 0.9012 0.5441 0.1562 0.046 Uiso 1 1 calc R
C60 C 0.4129(3) 0.5536(2) 0.36571(19) 0.017 Uani 1 1 d .
C61 C 0.4980(4) 0.6225(2) 0.4487(2) 0.029 Uani 1 1 d .
H61A H 0.5470 0.5985 0.4842 0.043 Uiso 1 1 calc R
H61B H 0.4436 0.6469 0.4733 0.043 Uiso 1 1 calc R
H61C H 0.5581 0.6663 0.4419 0.043 Uiso 1 1 calc R
C62 C 0.3181(3) 0.4873(2) 0.3792(2) 0.025 Uani 1 1 d .
H62A H 0.2700 0.4385 0.3282 0.037 Uiso 1 1 calc R
H62B H 0.2575 0.5115 0.3968 0.037 Uiso 1 1 calc R
H62C H 0.3666 0.4697 0.4212 0.037 Uiso 1 1 calc R
C63 C 0.3333(3) 0.5867(2) 0.3078(2) 0.025 Uani 1 1 d .
C64 C 0.3165(4) 0.6648(2) 0.3352(3) 0.036 Uani 1 1 d .
H64 H 0.3594 0.7001 0.3911 0.043 Uiso 1 1 calc R
C65 C 0.2380(4) 0.6909(3) 0.2814(3) 0.046 Uani 1 1 d .
H65 H 0.2289 0.7444 0.3013 0.055 Uiso 1 1 calc R
C66 C 0.1741(4) 0.6430(3) 0.2019(3) 0.045 Uani 1 1 d .
H66 H 0.1192 0.6619 0.1665 0.054 Uiso 1 1 calc R
C67 C 0.1892(4) 0.5660(3) 0.1723(3) 0.049 Uani 1 1 d .
H67 H 0.1468 0.5320 0.1160 0.059 Uiso 1 1 calc R
C68 C 0.2682(4) 0.5384(3) 0.2265(2) 0.036 Uani 1 1 d .
H68 H 0.2766 0.4847 0.2062 0.043 Uiso 1 1 calc R
C69 C 0.5393(5) 0.8161(3) 0.2694(3) 0.050 Uani 1 1 d D
H69 H 0.5132 0.7949 0.3059 0.060 Uiso 1 1 calc R
C70 C 0.6670(5) 0.8613(3) 0.2910(4) 0.057 Uani 1 1 d .
H70 H 0.7294 0.8714 0.3428 0.068 Uiso 1 1 calc R
C71 C 0.7031(5) 0.8908(3) 0.2396(4) 0.059 Uani 1 1 d .
H71 H 0.7912 0.9220 0.2553 0.071 Uiso 1 1 calc R
C72 C 0.6165(6) 0.8770(4) 0.1656(4) 0.075 Uani 1 1 d .
H72 H 0.6442 0.8974 0.1291 0.090 Uiso 1 1 calc R
C73 C 0.4890(6) 0.8337(4) 0.1428(4) 0.076 Uani 1 1 d .
H73 H 0.4275 0.8255 0.0914 0.092 Uiso 1 1 calc R
C74 C 0.4508(5) 0.8024(3) 0.1942(3) 0.055 Uani 1 1 d D
H74 H 0.3627 0.7710 0.1782 0.066 Uiso 1 1 calc R
C75 C 0.6075(7) 0.0695(5) 0.5333(5) 0.098 Uani 1 1 d .
H75 H 0.6819 0.1183 0.5612 0.118 Uiso 1 1 calc R
C76 C 0.4883(7) 0.0758(5) 0.5028(5) 0.098 Uani 1 1 d .
H76 H 0.4796 0.1275 0.4997 0.118 Uiso 1 1 calc R
C77 C 0.3816(7) 0.0081(4) 0.4767(4) 0.079 Uani 1 1 d .
H77 H 0.2989 0.0149 0.4654 0.095 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'
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 Al1 C2 105.12(15) . .
O1 Al1 C1 116.21(17) . .
C2 Al1 C1 117.19(19) . .
O1 Al1 N1 93.55(11) . .
C2 Al1 N1 118.22(16) . .
C1 Al1 N1 104.57(16) . .
O2 Al2 C3 111.64(16) . .
O2 Al2 C4 110.38(15) . .
C3 Al2 C4 120.44(18) . .
O2 Al2 N2 92.93(12) . .
C3 Al2 N2 109.51(15) . .
C4 Al2 N2 108.40(16) . .
C11 N1 C12 114.3(3) . .
C11 N1 Al1 119.4(2) . .
C12 N1 Al1 123.7(2) . .
C24 N2 C23 120.1(3) . .
C24 N2 Al2 120.0(2) . .
C23 N2 Al2 119.8(2) . .
C5 O1 Al1 132.7(2) . .
C30 O2 Al2 125.3(2) . .
Al1 C1 H1A 109.5 . .
Al1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Al1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Al1 C2 H2A 109.5 . .
Al1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Al2 C3 H3A 109.5 . .
Al2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Al2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Al2 C4 H4A 109.5 . .
Al2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Al2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O1 C5 C10 120.9(3) . .
O1 C5 C6 120.2(3) . .
C10 C5 C6 118.9(3) . .
C7 C6 C5 118.2(3) . .
C7 C6 C51 123.2(3) . .
C5 C6 C51 118.6(3) . .
C6 C7 C8 123.6(3) . .
C6 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 C7 118.1(3) . .
C9 C8 C60 122.3(3) . .
C7 C8 C60 119.5(3) . .
C8 C9 C10 120.9(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.5 . .
C5 C10 C9 120.3(3) . .
C5 C10 C11 122.3(3) . .
C9 C10 C11 117.5(3) . .
N1 C11 C10 128.3(3) . .
N1 C11 H11 115.8 . .
C10 C11 H11 115.8 . .
C17 C12 C13 121.1(4) . .
C17 C12 N1 121.7(3) . .
C13 C12 N1 117.1(4) . .
C14 C13 C12 119.6(4) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 121.2(4) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 119.3(4) . .
C17 C16 C50 121.7(3) . .
C15 C16 C50 118.9(3) . .
C16 C17 C12 118.9(3) . .
C16 C17 C18 120.8(3) . .
C12 C17 C18 120.3(3) . .
C23 C18 C19 117.9(3) . .
C23 C18 C17 122.5(3) . .
C19 C18 C17 119.5(3) . .
C20 C19 C18 119.1(3) . .
C20 C19 C49 118.8(3) . .
C18 C19 C49 122.1(3) . .
C21 C20 C19 121.7(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C20 C21 C22 120.0(4) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 119.2(4) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C18 C23 C22 122.0(3) . .
C18 C23 N2 123.2(3) . .
C22 C23 N2 114.6(3) . .
N2 C24 C25 124.3(3) . .
N2 C24 H24 117.9 . .
C25 C24 H24 117.9 . .
C26 C25 C30 121.0(3) . .
C26 C25 C24 115.1(3) . .
C30 C25 C24 123.8(3) . .
C27 C26 C25 121.1(3) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 116.9(3) . .
C26 C27 C40 119.5(3) . .
C28 C27 C40 123.6(3) . .
C29 C28 C27 124.9(3) . .
C29 C28 H28 117.5 . .
C27 C28 H28 117.5 . .
C28 C29 C30 117.6(3) . .
C28 C29 C31 121.6(3) . .
C30 C29 C31 120.8(3) . .
O2 C30 C25 120.1(3) . .
O2 C30 C29 121.4(3) . .
C25 C30 C29 118.5(3) . .
C34 C31 C29 111.1(3) . .
C34 C31 C33 110.8(3) . .
C29 C31 C33 108.9(3) . .
C34 C31 C32 108.6(3) . .
C29 C31 C32 110.4(3) . .
C33 C31 C32 106.9(3) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C39 C34 C35 117.2(4) . .
C39 C34 C31 121.9(3) . .
C35 C34 C31 120.8(3) . .
C34 C35 C36 121.3(4) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C37 C36 C35 120.1(5) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 120.6(4) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C37 C38 C39 119.0(5) . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
C34 C39 C38 121.8(4) . .
C34 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 C43 111.3(3) . .
C41 C40 C42 106.9(3) . .
C43 C40 C42 109.9(3) . .
C41 C40 C27 108.3(3) . .
C43 C40 C27 110.9(3) . .
C42 C40 C27 109.5(3) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 117.8(4) . .
C44 C43 C40 120.5(3) . .
C48 C43 C40 121.6(3) . .
C43 C44 C45 119.8(5) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 120.2(5) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C47 C46 C45 120.3(5) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C46 C47 C48 120.5(5) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C47 C48 C43 121.4(4) . .
C47 C48 H48 119.3 . .
C43 C48 H48 119.3 . .
C19 C49 H49A 109.5 . .
C19 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C19 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C16 C50 H50A 109.5 . .
C16 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C16 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C53 C51 C6 109.5(3) . .
C53 C51 C54 112.4(3) . .
C6 C51 C54 109.1(3) . .
C53 C51 C52 107.6(3) . .
C6 C51 C52 111.2(3) . .
C54 C51 C52 107.0(3) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C59 118.1(4) . .
C55 C54 C51 119.7(3) . .
C59 C54 C51 122.2(4) . .
C54 C55 C56 121.5(4) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
C57 C56 C55 119.5(5) . .
C57 C56 H56 120.3 . .
C55 C56 H56 120.3 . .
C58 C57 C56 119.7(4) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C57 C58 C59 120.9(5) . .
C57 C58 H58 119.6 . .
C59 C58 H58 119.6 . .
C58 C59 C54 120.3(4) . .
C58 C59 H59 119.9 . .
C54 C59 H59 119.9 . .
C63 C60 C61 112.1(3) . .
C63 C60 C8 110.9(3) . .
C61 C60 C8 107.4(3) . .
C63 C60 C62 107.7(3) . .
C61 C60 C62 107.6(3) . .
C8 C60 C62 111.1(3) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C68 C63 C64 117.0(4) . .
C68 C63 C60 120.8(3) . .
C64 C63 C60 122.1(3) . .
C65 C64 C63 120.5(4) . .
C65 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C66 C65 C64 122.1(4) . .
C66 C65 H65 119.0 . .
C64 C65 H65 119.0 . .
C65 C66 C67 119.3(4) . .
C65 C66 H66 120.4 . .
C67 C66 H66 120.4 . .
C66 C67 C68 119.2(4) . .
C66 C67 H67 120.4 . .
C68 C67 H67 120.4 . .
C63 C68 C67 121.9(4) . .
C63 C68 H68 119.0 . .
C67 C68 H68 119.0 . .
C74 C69 C70 118.9(5) . .
C74 C69 H69 120.6 . .
C70 C69 H69 120.6 . .
C71 C70 C69 120.3(6) . .
C71 C70 H70 119.8 . .
C69 C70 H70 119.8 . .
C70 C71 C72 120.9(5) . .
C70 C71 H71 119.5 . .
C72 C71 H71 119.5 . .
C71 C72 C73 120.2(5) . .
C71 C72 H72 119.9 . .
C73 C72 H72 119.9 . .
C74 C73 C72 119.6(6) . .
C74 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
C73 C74 C69 120.1(5) . .
C73 C74 H74 120.0 . .
C69 C74 H74 120.0 . .
C76 C75 C77 118.8(7) . 2_656
C76 C75 H75 120.6 . .
C77 C75 H75 120.6 2_656 .
C77 C76 C75 119.9(7) . .
C77 C76 H76 120.1 . .
C75 C76 H76 120.1 . .
C76 C77 C75 120.2(7) . 2_656
C76 C77 H77 119.9 . .
C75 C77 H77 119.9 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.759(2) .
Al1 C2 1.939(4) .
Al1 C1 1.944(4) .
Al1 N1 1.996(3) .
Al2 O2 1.772(3) .
Al2 C3 1.952(4) .
Al2 C4 1.956(4) .
Al2 N2 1.968(3) .
N1 C11 1.293(4) .
N1 C12 1.447(5) .
N2 C24 1.301(4) .
N2 C23 1.450(4) .
O1 C5 1.310(4) .
O2 C30 1.312(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.407(4) .
C5 C6 1.428(4) .
C6 C7 1.372(5) .
C6 C51 1.530(5) .
C7 C8 1.412(5) .
C7 H7 0.9500 .
C8 C9 1.362(5) .
C8 C60 1.535(4) .
C9 C10 1.421(4) .
C9 H9 0.9500 .
C10 C11 1.424(5) .
C11 H11 0.9500 .
C12 C17 1.391(5) .
C12 C13 1.395(5) .
C13 C14 1.366(5) .
C13 H13 0.9500 .
C14 C15 1.379(6) .
C14 H14 0.9500 .
C15 C16 1.397(5) .
C15 H15 0.9500 .
C16 C17 1.385(5) .
C16 C50 1.522(6) .
C17 C18 1.509(5) .
C18 C23 1.388(5) .
C18 C19 1.413(4) .
C19 C20 1.399(5) .
C19 C49 1.505(5) .
C20 C21 1.361(5) .
C20 H20 0.9500 .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 C23 1.390(6) .
C22 H22 0.9500 .
C24 C25 1.434(4) .
C24 H24 0.9500 .
C25 C26 1.406(5) .
C25 C30 1.413(5) .
C26 C27 1.380(4) .
C26 H26 0.9500 .
C27 C28 1.398(5) .
C27 C40 1.538(5) .
C28 C29 1.387(5) .
C28 H28 0.9500 .
C29 C30 1.422(4) .
C29 C31 1.538(5) .
C31 C34 1.530(5) .
C31 C33 1.541(5) .
C31 C32 1.553(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C39 1.384(5) .
C34 C35 1.386(5) .
C35 C36 1.387(6) .
C35 H35 0.9500 .
C36 C37 1.352(7) .
C36 H36 0.9500 .
C37 C38 1.376(7) .
C37 H37 0.9500 .
C38 C39 1.391(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.524(5) .
C40 C43 1.531(5) .
C40 C42 1.536(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.387(5) .
C43 C48 1.389(5) .
C44 C45 1.400(6) .
C44 H44 0.9500 .
C45 C46 1.374(8) .
C45 H45 0.9500 .
C46 C47 1.340(7) .
C46 H46 0.9500 .
C47 C48 1.376(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C53 1.529(5) .
C51 C54 1.531(5) .
C51 C52 1.545(5) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.373(6) .
C54 C59 1.395(5) .
C55 C56 1.390(6) .
C55 H55 0.9500 .
C56 C57 1.381(7) .
C56 H56 0.9500 .
C57 C58 1.362(7) .
C57 H57 0.9500 .
C58 C59 1.385(6) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C63 1.521(5) .
C60 C61 1.525(5) .
C60 C62 1.544(4) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C68 1.371(5) .
C63 C64 1.400(5) .
C64 C65 1.382(6) .
C64 H64 0.9500 .
C65 C66 1.343(7) .
C65 H65 0.9500 .
C66 C67 1.380(6) .
C66 H66 0.9500 .
C67 C68 1.407(6) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74 1.373(6) .
C69 C70 1.381(7) .
C69 H69 0.9500 .
C70 C71 1.329(7) .
C70 H70 0.9500 .
C71 C72 1.348(8) .
C71 H71 0.9500 .
C72 C73 1.368(8) .
C72 H72 0.9500 .
C73 C74 1.356(8) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 C76 1.358(9) .
C75 C77 1.361(9) 2_656
C75 H75 0.9500 .
C76 C77 1.357(9) .
C76 H76 0.9500 .
C77 C75 1.361(9) 2_656
C77 H77 0.9500 .
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_4
O1 Al1 N1 C11 16.7(3) . .
C2 Al1 N1 C11 126.0(3) . .
C1 Al1 N1 C11 -101.5(3) . .
O1 Al1 N1 C12 177.7(3) . .
C2 Al1 N1 C12 -73.0(3) . .
C1 Al1 N1 C12 59.5(3) . .
O2 Al2 N2 C24 -28.5(3) . .
C3 Al2 N2 C24 -142.7(3) . .
C4 Al2 N2 C24 84.1(3) . .
O2 Al2 N2 C23 155.2(3) . .
C3 Al2 N2 C23 41.0(3) . .
C4 Al2 N2 C23 -92.2(3) . .
C2 Al1 O1 C5 -137.2(3) . .
C1 Al1 O1 C5 91.5(3) . .
N1 Al1 O1 C5 -16.7(3) . .
C3 Al2 O2 C30 153.9(3) . .
C4 Al2 O2 C30 -69.3(3) . .
N2 Al2 O2 C30 41.5(3) . .
Al1 O1 C5 C10 11.3(5) . .
Al1 O1 C5 C6 -168.1(2) . .
O1 C5 C6 C7 -179.0(3) . .
C10 C5 C6 C7 1.6(5) . .
O1 C5 C6 C51 0.9(5) . .
C10 C5 C6 C51 -178.4(3) . .
C5 C6 C7 C8 -1.1(5) . .
C51 C6 C7 C8 179.0(3) . .
C6 C7 C8 C9 -0.2(5) . .
C6 C7 C8 C60 176.8(3) . .
C7 C8 C9 C10 0.8(5) . .
C60 C8 C9 C10 -176.0(3) . .
O1 C5 C10 C9 179.6(3) . .
C6 C5 C10 C9 -1.0(5) . .
O1 C5 C10 C11 -1.0(5) . .
C6 C5 C10 C11 178.4(3) . .
C8 C9 C10 C5 -0.2(5) . .
C8 C9 C10 C11 -179.7(3) . .
C12 N1 C11 C10 -177.0(3) . .
Al1 N1 C11 C10 -14.3(5) . .
C5 C10 C11 N1 4.6(5) . .
C9 C10 C11 N1 -176.0(3) . .
C11 N1 C12 C17 -116.5(4) . .
Al1 N1 C12 C17 81.6(4) . .
C11 N1 C12 C13 61.1(4) . .
Al1 N1 C12 C13 -100.7(4) . .
C17 C12 C13 C14 0.7(6) . .
N1 C12 C13 C14 -176.9(3) . .
C12 C13 C14 C15 1.6(6) . .
C13 C14 C15 C16 -2.8(6) . .
C14 C15 C16 C17 1.5(6) . .
C14 C15 C16 C50 178.5(4) . .
C15 C16 C17 C12 0.8(5) . .
C50 C16 C17 C12 -176.0(4) . .
C15 C16 C17 C18 179.3(3) . .
C50 C16 C17 C18 2.5(5) . .
C13 C12 C17 C16 -2.0(5) . .
N1 C12 C17 C16 175.6(3) . .
C13 C12 C17 C18 179.5(3) . .
N1 C12 C17 C18 -2.9(5) . .
C16 C17 C18 C23 68.8(5) . .
C12 C17 C18 C23 -112.8(4) . .
C16 C17 C18 C19 -108.5(4) . .
C12 C17 C18 C19 70.0(4) . .
C23 C18 C19 C20 4.1(5) . .
C17 C18 C19 C20 -178.5(3) . .
C23 C18 C19 C49 -172.7(4) . .
C17 C18 C19 C49 4.6(5) . .
C18 C19 C20 C21 -2.9(6) . .
C49 C19 C20 C21 174.0(4) . .
C19 C20 C21 C22 0.2(6) . .
C20 C21 C22 C23 1.3(6) . .
C19 C18 C23 C22 -2.8(6) . .
C17 C18 C23 C22 180.0(4) . .
C19 C18 C23 N2 172.7(3) . .
C17 C18 C23 N2 -4.5(6) . .
C21 C22 C23 C18 0.0(7) . .
C21 C22 C23 N2 -175.8(4) . .
C24 N2 C23 C18 48.3(5) . .
Al2 N2 C23 C18 -135.4(3) . .
C24 N2 C23 C22 -135.9(4) . .
Al2 N2 C23 C22 40.3(5) . .
C23 N2 C24 C25 -175.2(3) . .
Al2 N2 C24 C25 8.5(4) . .
N2 C24 C25 C26 -170.2(3) . .
N2 C24 C25 C30 11.6(5) . .
C30 C25 C26 C27 -1.7(5) . .
C24 C25 C26 C27 -179.9(3) . .
C25 C26 C27 C28 1.7(4) . .
C25 C26 C27 C40 -176.1(3) . .
C26 C27 C28 C29 -0.2(5) . .
C40 C27 C28 C29 177.5(3) . .
C27 C28 C29 C30 -1.3(5) . .
C27 C28 C29 C31 179.4(3) . .
Al2 O2 C30 C25 -32.5(4) . .
Al2 O2 C30 C29 148.5(3) . .
C26 C25 C30 O2 -178.9(3) . .
C24 C25 C30 O2 -0.9(5) . .
C26 C25 C30 C29 0.1(5) . .
C24 C25 C30 C29 178.2(3) . .
C28 C29 C30 O2 -179.7(3) . .
C31 C29 C30 O2 -0.3(5) . .
C28 C29 C30 C25 1.3(4) . .
C31 C29 C30 C25 -179.3(3) . .
C28 C29 C31 C34 -3.1(4) . .
C30 C29 C31 C34 177.5(3) . .
C28 C29 C31 C33 119.2(3) . .
C30 C29 C31 C33 -60.1(4) . .
C28 C29 C31 C32 -123.8(3) . .
C30 C29 C31 C32 56.9(4) . .
C29 C31 C34 C39 103.4(4) . .
C33 C31 C34 C39 -17.8(5) . .
C32 C31 C34 C39 -135.0(4) . .
C29 C31 C34 C35 -74.5(4) . .
C33 C31 C34 C35 164.3(4) . .
C32 C31 C34 C35 47.1(5) . .
C39 C34 C35 C36 1.7(6) . .
C31 C34 C35 C36 179.7(4) . .
C34 C35 C36 C37 -2.2(7) . .
C35 C36 C37 C38 1.9(8) . .
C36 C37 C38 C39 -1.1(7) . .
C35 C34 C39 C38 -0.9(6) . .
C31 C34 C39 C38 -178.9(4) . .
C37 C38 C39 C34 0.7(7) . .
C26 C27 C40 C41 62.0(4) . .
C28 C27 C40 C41 -115.7(4) . .
C26 C27 C40 C43 -175.6(3) . .
C28 C27 C40 C43 6.7(4) . .
C26 C27 C40 C42 -54.2(4) . .
C28 C27 C40 C42 128.0(4) . .
C41 C40 C43 C44 -161.0(4) . .
C42 C40 C43 C44 -42.8(5) . .
C27 C40 C43 C44 78.4(4) . .
C41 C40 C43 C48 19.7(5) . .
C42 C40 C43 C48 137.9(4) . .
C27 C40 C43 C48 -100.9(4) . .
C48 C43 C44 C45 0.3(6) . .
C40 C43 C44 C45 -179.0(4) . .
C43 C44 C45 C46 0.8(7) . .
C44 C45 C46 C47 0.1(8) . .
C45 C46 C47 C48 -2.1(8) . .
C46 C47 C48 C43 3.2(7) . .
C44 C43 C48 C47 -2.3(6) . .
C40 C43 C48 C47 177.0(4) . .
C7 C6 C51 C53 110.5(4) . .
C5 C6 C51 C53 -69.5(4) . .
C7 C6 C51 C54 -126.2(4) . .
C5 C6 C51 C54 53.9(4) . .
C7 C6 C51 C52 -8.3(5) . .
C5 C6 C51 C52 171.7(3) . .
C53 C51 C54 C55 170.8(4) . .
C6 C51 C54 C55 49.2(5) . .
C52 C51 C54 C55 -71.2(4) . .
C53 C51 C54 C59 -9.4(5) . .
C6 C51 C54 C59 -131.0(4) . .
C52 C51 C54 C59 108.6(4) . .
C59 C54 C55 C56 -0.2(6) . .
C51 C54 C55 C56 179.5(4) . .
C54 C55 C56 C57 -0.2(7) . .
C55 C56 C57 C58 0.0(7) . .
C56 C57 C58 C59 0.6(8) . .
C57 C58 C59 C54 -1.0(7) . .
C55 C54 C59 C58 0.8(6) . .
C51 C54 C59 C58 -178.9(4) . .
C9 C8 C60 C63 -138.4(3) . .
C7 C8 C60 C63 44.8(4) . .
C9 C8 C60 C61 98.8(4) . .
C7 C8 C60 C61 -78.0(4) . .
C9 C8 C60 C62 -18.6(4) . .
C7 C8 C60 C62 164.6(3) . .
C61 C60 C63 C68 168.6(3) . .
C8 C60 C63 C68 48.5(4) . .
C62 C60 C63 C68 -73.2(4) . .
C61 C60 C63 C64 -15.4(4) . .
C8 C60 C63 C64 -135.4(3) . .
C62 C60 C63 C64 102.8(4) . .
C68 C63 C64 C65 -0.4(6) . .
C60 C63 C64 C65 -176.6(4) . .
C63 C64 C65 C66 0.8(6) . .
C64 C65 C66 C67 -1.5(7) . .
C65 C66 C67 C68 1.9(7) . .
C64 C63 C68 C67 0.9(6) . .
C60 C63 C68 C67 177.1(4) . .
C66 C67 C68 C63 -1.6(7) . .
C74 C69 C70 C71 -0.1(7) . .
C69 C70 C71 C72 -0.3(8) . .
C70 C71 C72 C73 1.4(9) . .
C71 C72 C73 C74 -2.1(10) . .
C72 C73 C74 C69 1.7(9) . .
C70 C69 C74 C73 -0.6(8) . .
C77 C75 C76 C77 12.1(13) 2_656 .
C75 C76 C77 C75 -12.3(13) . 2_656
