#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:55:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180115 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/13/7101301.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_7101301
loop_
_publ_author_name
J.K.M.Sanders
G.J.E.Davidson
L.H.Tong
_publ_section_title
;
Aluminium(III) porphyrins as supramolecular building blocks
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605435h
_journal_year                    2006
_chemical_formula_sum            'C242 H190 Al4 Cl4 N20 O16 S8'
_chemical_formula_weight         4140.34
_chemical_name_common            'COMPLEX 6'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-05-25T09:58:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.949(1)
_cell_angle_beta                 105.955(1)
_cell_angle_gamma                94.339(1)
_cell_formula_units_Z            1
_cell_length_a                   17.0248(14)
_cell_length_b                   18.7182(16)
_cell_length_c                   19.0603(16)
_cell_measurement_reflns_used    36744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      3.34
_cell_volume                     5571.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'Bruker data reduction software'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'thin slice ω-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6727
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36744
_diffrn_reflns_theta_full        21.94
_diffrn_reflns_theta_max         21.94
_diffrn_reflns_theta_min         3.34
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2158
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.753
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.994
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4886
_refine_ls_wR_factor_ref         0.5187
_reflns_number_gt                12262
_reflns_number_total             15811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605435h.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101301
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.72369(13) 0.74740(12) 0.47681(12) 0.0273(6) Uani 1 1 d . . .
Al2 Al 1.11213(13) 1.30185(12) 0.07970(12) 0.0285(6) Uani 1 1 d . . .
N1 N 0.6115(4) 0.6856(3) 0.4307(3) 0.0310(15) Uani 1 1 d . . .
N2 N 0.7749(4) 0.6539(3) 0.4812(3) 0.0306(14) Uani 1 1 d . . .
N3 N 0.8359(4) 0.8100(3) 0.5272(3) 0.0291(14) Uani 1 1 d . . .
N4 N 0.6728(4) 0.8412(4) 0.4799(3) 0.0310(14) Uani 1 1 d . . .
N5 N 0.4466(4) 0.9119(4) 0.0239(4) 0.0354(16) Uani 1 1 d . . .
N6 N 0.6128(4) 0.9972(3) 0.0740(4) 0.0308(14) Uani 1 1 d . . .
H6A H 0.5646 0.9992 0.043 0.037 Uiso 1 1 calc R . .
N7 N 1.0038(4) 1.2550(3) -0.0030(4) 0.0346(15) Uani 1 1 d . . .
N8 N 1.1596(4) 1.2097(4) 0.0442(4) 0.0368(16) Uani 1 1 d . . .
N9 N 1.2221(4) 1.3528(4) 0.1533(4) 0.0321(15) Uani 1 1 d . . .
N10 N 1.0659(4) 1.3964(3) 0.1106(4) 0.0320(15) Uani 1 1 d . . .
O1 O 0.7338(3) 0.7441(3) 0.3812(3) 0.0312(12) Uani 1 1 d . . .
O2 O 0.6799(4) 0.6376(3) 0.2868(3) 0.0510(16) Uani 1 1 d . . .
O3 O 1.0780(3) 1.2624(3) 0.1486(3) 0.0334(12) Uani 1 1 d . . .
O4 O 1.0402(4) 1.3300(4) 0.2449(4) 0.062(2) Uani 1 1 d . . .
C1 C 0.5382(5) 0.7088(5) 0.3991(4) 0.0341(18) Uani 1 1 d . . .
C2 C 0.4725(5) 0.6464(5) 0.3662(5) 0.041(2) Uani 1 1 d . . .
H2A H 0.4163 0.6474 0.341 0.049 Uiso 1 1 calc R . .
C3 C 0.5057(5) 0.5863(5) 0.3779(5) 0.042(2) Uani 1 1 d . . .
H3A H 0.4768 0.5368 0.3635 0.05 Uiso 1 1 calc R . .
C4 C 0.5922(5) 0.6099(4) 0.4160(4) 0.0341(18) Uani 1 1 d . . .
C5 C 0.6477(5) 0.5609(4) 0.4325(4) 0.0355(19) Uani 1 1 d . . .
C6 C 0.6153(5) 0.4807(5) 0.4107(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.5726(7) 0.4532(6) 0.4546(6) 0.071(3) Uani 1 1 d . . .
H7A H 0.5697 0.4867 0.5004 0.085 Uiso 1 1 calc R . .
C8 C 0.5344(9) 0.3788(7) 0.4337(8) 0.092(5) Uani 1 1 d . . .
H8A H 0.5046 0.3614 0.4631 0.111 Uiso 1 1 calc R . .
C9 C 0.5424(8) 0.3317(6) 0.3672(7) 0.073(3) Uani 1 1 d . . .
H9A H 0.5189 0.2803 0.3519 0.088 Uiso 1 1 calc R . .
C10 C 0.5816(8) 0.3558(6) 0.3246(7) 0.074(3) Uani 1 1 d . . .
H10A H 0.5851 0.3222 0.2791 0.089 Uiso 1 1 calc R . .
C11 C 0.6181(7) 0.4315(5) 0.3469(6) 0.059(3) Uani 1 1 d . . .
H11A H 0.6456 0.4483 0.3156 0.071 Uiso 1 1 calc R . .
C12 C 0.7336(5) 0.5834(4) 0.4624(4) 0.0322(17) Uani 1 1 d . . .
C13 C 0.7934(5) 0.5326(5) 0.4755(5) 0.043(2) Uani 1 1 d . . .
H13A H 0.781 0.4802 0.4674 0.052 Uiso 1 1 calc R . .
C14 C 0.8685(5) 0.5734(5) 0.5010(5) 0.043(2) Uani 1 1 d . . .
H14A H 0.9197 0.5555 0.5143 0.051 Uiso 1 1 calc R . .
C15 C 0.8575(5) 0.6497(4) 0.5047(4) 0.0341(18) Uani 1 1 d . . .
C17 C 1.0100(5) 0.6951(4) 0.5490(5) 0.0335(18) Uani 1 1 d . . .
C16 C 0.9212(5) 0.7104(5) 0.5302(4) 0.0353(18) Uani 1 1 d . . .
C18 C 1.0486(6) 0.6772(6) 0.6127(5) 0.057(3) Uani 1 1 d . . .
H18A H 1.0202 0.6745 0.6487 0.068 Uiso 1 1 calc R . .
C19 C 1.1289(7) 0.6629(8) 0.6260(8) 0.082(4) Uani 1 1 d . . .
H19A H 1.1553 0.6509 0.6715 0.098 Uiso 1 1 calc R . .
C20 C 1.1712(6) 0.6655(6) 0.5750(7) 0.063(3) Uani 1 1 d . . .
H20A H 1.2272 0.6574 0.5851 0.076 Uiso 1 1 calc R . .
C21 C 1.1320(9) 0.6794(9) 0.5116(10) 0.102(5) Uani 1 1 d . . .
H21A H 1.1602 0.6796 0.4749 0.122 Uiso 1 1 calc R . .
C22 C 1.0522(7) 0.6937(8) 0.4956(8) 0.080(4) Uani 1 1 d . . .
H22A H 1.0259 0.7027 0.4485 0.096 Uiso 1 1 calc R . .
C23 C 0.9100(4) 0.7857(4) 0.5409(4) 0.0278(16) Uani 1 1 d . . .
C24 C 0.9759(5) 0.8478(4) 0.5722(5) 0.0356(18) Uani 1 1 d . . .
H24A H 1.0335 0.8455 0.5857 0.043 Uiso 1 1 calc R . .
C25 C 0.9409(5) 0.9092(5) 0.5788(5) 0.044(2) Uani 1 1 d . . .
H25A H 0.969 0.9593 0.598 0.053 Uiso 1 1 calc R . .
C26 C 0.8531(4) 0.8863(4) 0.5517(4) 0.0318(17) Uani 1 1 d . . .
C27 C 0.7962(5) 0.9362(5) 0.5467(5) 0.0380(19) Uani 1 1 d . . .
C28 C 0.8273(5) 1.0179(5) 0.5792(5) 0.041(2) Uani 1 1 d . . .
C29 C 0.8630(5) 1.0486(5) 0.6577(6) 0.052(2) Uani 1 1 d . . .
H29A H 0.8647 1.0178 0.6905 0.062 Uiso 1 1 calc R . .
C30 C 0.8967(6) 1.1254(5) 0.6885(7) 0.065(3) Uani 1 1 d . . .
H30A H 0.9223 1.1462 0.7419 0.078 Uiso 1 1 calc R . .
C31 C 0.8923(6) 1.1696(5) 0.6409(8) 0.065(3) Uani 1 1 d . . .
H31A H 0.9132 1.2217 0.6618 0.078 Uiso 1 1 calc R . .
C32 C 0.8593(6) 1.1410(6) 0.5661(7) 0.066(3) Uani 1 1 d . . .
H32A H 0.8581 1.173 0.5345 0.079 Uiso 1 1 calc R . .
C33 C 0.8259(6) 1.0642(5) 0.5318(6) 0.055(2) Uani 1 1 d . . .
H33A H 0.803 1.0445 0.478 0.066 Uiso 1 1 calc R . .
C34 C 0.7103(5) 0.9134(4) 0.5096(4) 0.0347(18) Uani 1 1 d . . .
C35 C 0.6536(5) 0.9640(5) 0.4931(5) 0.044(2) Uani 1 1 d . . .
H35A H 0.6651 1.0171 0.5096 0.053 Uiso 1 1 calc R . .
C36 C 0.5809(5) 0.9213(5) 0.4496(5) 0.041(2) Uani 1 1 d . . .
H36A H 0.532 0.9391 0.4274 0.05 Uiso 1 1 calc R . .
C37 C 0.5893(5) 0.8440(4) 0.4424(4) 0.0322(17) Uani 1 1 d . . .
C38 C 0.5288(5) 0.7830(4) 0.4012(4) 0.0333(18) Uani 1 1 d . . .
C39 C 0.4471(4) 0.7976(4) 0.3549(4) 0.0329(18) Uani 1 1 d . . .
C40 C 0.4210(5) 0.7672(5) 0.2761(5) 0.046(2) Uani 1 1 d . . .
H40A H 0.4527 0.7353 0.2519 0.055 Uiso 1 1 calc R . .
C41 C 0.3494(5) 0.7832(6) 0.2334(6) 0.054(3) Uani 1 1 d . . .
H41A H 0.3324 0.7626 0.1796 0.065 Uiso 1 1 calc R . .
C42 C 0.3029(6) 0.8273(5) 0.2656(6) 0.051(2) Uani 1 1 d . . .
H42A H 0.254 0.8385 0.2347 0.061 Uiso 1 1 calc R . .
C43 C 0.3266(5) 0.8568(5) 0.3449(6) 0.051(2) Uani 1 1 d . . .
H43A H 0.2931 0.8871 0.3683 0.061 Uiso 1 1 calc R . .
C44 C 0.3986(5) 0.8418(4) 0.3889(5) 0.040(2) Uani 1 1 d . . .
H44A H 0.415 0.8619 0.4428 0.048 Uiso 1 1 calc R . .
C45 C 0.3658(5) 0.8786(5) -0.0047(4) 0.0340(18) Uani 1 1 d . . .
C46 C 0.3535(5) 0.8205(5) 0.0307(5) 0.048(2) Uani 1 1 d . . .
H46A H 0.3027 0.7895 0.0217 0.058 Uiso 1 1 calc R . .
C47 C 0.4263(5) 0.8186(5) 0.0780(5) 0.046(2) Uani 1 1 d . . .
H47A H 0.437 0.7863 0.1095 0.055 Uiso 1 1 calc R . .
C48 C 0.4863(5) 0.8742(5) 0.0734(4) 0.0340(18) Uani 1 1 d . . .
C49 C 0.5716(5) 0.8900(5) 0.1165(4) 0.0367(19) Uani 1 1 d . . .
C50 C 0.6004(5) 0.8410(5) 0.1646(5) 0.0366(19) Uani 1 1 d . . .
C51 C 0.5986(5) 0.7662(5) 0.1364(5) 0.041(2) Uani 1 1 d . . .
H51A H 0.5774 0.7437 0.0828 0.049 Uiso 1 1 calc R . .
C52 C 0.6266(5) 0.7217(5) 0.1826(5) 0.043(2) Uani 1 1 d . . .
H52A H 0.6232 0.6694 0.1607 0.051 Uiso 1 1 calc R . .
C53 C 0.6595(5) 0.7528(4) 0.2609(4) 0.0314(17) Uani 1 1 d . . .
C54 C 0.6929(5) 0.7060(4) 0.3120(4) 0.0337(18) Uani 1 1 d . . .
C55 C 0.6624(5) 0.8313(4) 0.2923(4) 0.0329(17) Uani 1 1 d . . .
H55A H 0.685 0.8541 0.3457 0.039 Uiso 1 1 calc R . .
C56 C 0.6324(4) 0.8733(4) 0.2449(4) 0.0310(17) Uani 1 1 d . . .
H56A H 0.6331 0.9252 0.2661 0.037 Uiso 1 1 calc R . .
C57 C 0.6289(5) 0.9461(4) 0.1154(4) 0.0317(17) Uani 1 1 d . . .
C58 C 0.7144(5) 0.9627(5) 0.1587(4) 0.0355(19) Uani 1 1 d . . .
H58A H 0.7424 0.9363 0.1918 0.043 Uiso 1 1 calc R . .
C59 C 0.7487(4) 1.0231(4) 0.1442(4) 0.0326(18) Uani 1 1 d . . .
H59A H 0.8047 1.047 0.1661 0.039 Uiso 1 1 calc R . .
C60 C 0.6856(4) 1.0443(4) 0.0900(4) 0.0303(17) Uani 1 1 d . . .
C61 C 0.6961(5) 1.1030(4) 0.0591(4) 0.0326(17) Uani 1 1 d . . .
C62 C 0.7812(5) 1.1496(4) 0.0879(4) 0.0336(18) Uani 1 1 d . . .
C63 C 0.8443(5) 1.1254(5) 0.0624(5) 0.040(2) Uani 1 1 d . . .
H63A H 0.8345 1.0792 0.0236 0.049 Uiso 1 1 calc R . .
C64 C 0.9226(5) 1.1672(4) 0.0919(5) 0.040(2) Uani 1 1 d . . .
H64A H 0.9658 1.1491 0.0731 0.048 Uiso 1 1 calc R . .
C65 C 0.9397(5) 1.2360(5) 0.1493(4) 0.0345(18) Uani 1 1 d . . .
C66 C 1.0240(5) 1.2808(5) 0.1848(5) 0.0363(19) Uani 1 1 d . . .
C67 C 0.8733(5) 1.2620(5) 0.1722(5) 0.046(2) Uani 1 1 d . . .
H67A H 0.8824 1.3092 0.2094 0.055 Uiso 1 1 calc R . .
C68 C 0.7956(5) 1.2210(5) 0.1425(5) 0.045(2) Uani 1 1 d . . .
H68A H 0.7512 1.2403 0.1582 0.054 Uiso 1 1 calc R . .
C69 C 0.9350(5) 1.2879(5) -0.0207(4) 0.0359(18) Uani 1 1 d . . .
C70 C 0.8720(5) 1.2371(5) -0.0832(5) 0.046(2) Uani 1 1 d . . .
H70A H 0.8192 1.2475 -0.1075 0.055 Uiso 1 1 calc R . .
C71 C 0.9002(6) 1.1721(5) -0.1017(5) 0.053(3) Uani 1 1 d . . .
H71A H 0.8711 1.1276 -0.1404 0.064 Uiso 1 1 calc R . .
C72 C 0.9840(5) 1.1830(5) -0.0510(5) 0.043(2) Uani 1 1 d . . .
C73 C 1.0350(5) 1.1297(5) -0.0525(5) 0.046(2) Uani 1 1 d . . .
C74 C 1.0036(5) 1.0542(5) -0.1084(5) 0.047(2) Uani 1 1 d . . .
C75 C 0.9449(6) 1.0051(5) -0.0969(6) 0.055(3) Uani 1 1 d . . .
H75A H 0.9241 1.0208 -0.0549 0.066 Uiso 1 1 calc R . .
C76 C 0.9175(6) 0.9334(6) -0.1474(6) 0.060(3) Uani 1 1 d . . .
H76A H 0.8787 0.9 -0.1389 0.072 Uiso 1 1 calc R . .
C77 C 0.9449(6) 0.9104(5) -0.2079(6) 0.064(3) Uani 1 1 d . . .
H77A H 0.9249 0.8614 -0.2421 0.077 Uiso 1 1 calc R . .
C78 C 1.0040(7) 0.9595(5) -0.2210(5) 0.058(3) Uani 1 1 d . . .
H78A H 1.0237 0.9437 -0.2637 0.069 Uiso 1 1 calc R . .
C79 C 1.0322(6) 1.0306(5) -0.1703(6) 0.056(3) Uani 1 1 d . . .
H79A H 1.0719 1.0636 -0.1782 0.067 Uiso 1 1 calc R . .
C80 C 1.1191(5) 1.1432(5) -0.0070(5) 0.045(2) Uani 1 1 d . . .
C81 C 1.1750(6) 1.0904(5) -0.0148(5) 0.053(3) Uani 1 1 d . . .
H81A H 1.1609 1.0394 -0.0446 0.063 Uiso 1 1 calc R . .
C82 C 1.2521(6) 1.1267(5) 0.0284(5) 0.050(2) Uani 1 1 d . . .
H82A H 1.3024 1.1068 0.0323 0.06 Uiso 1 1 calc R . .
C83 C 1.2432(5) 1.2019(5) 0.0676(5) 0.0376(19) Uani 1 1 d . . .
C84 C 1.3067(5) 1.2568(5) 0.1190(5) 0.0389(19) Uani 1 1 d . . .
C85 C 1.3930(5) 1.2369(5) 0.1301(5) 0.048(2) Uani 1 1 d . . .
C86 C 1.4190(6) 1.1825(5) 0.1686(6) 0.056(3) Uani 1 1 d . . .
H86A H 1.3833 1.1599 0.19 0.067 Uiso 1 1 calc R . .
C87 C 1.4966(6) 1.1635(6) 0.1742(7) 0.068(3) Uani 1 1 d . . .
H87A H 1.5135 1.1265 0.1987 0.082 Uiso 1 1 calc R . .
C88 C 1.5490(7) 1.1960(7) 0.1459(7) 0.071(3) Uani 1 1 d . . .
H88A H 1.6023 1.182 0.1509 0.086 Uiso 1 1 calc R . .
C89 C 1.5266(7) 1.2485(8) 0.1102(7) 0.076(4) Uani 1 1 d . . .
H89A H 1.5642 1.2708 0.0903 0.091 Uiso 1 1 calc R . .
C90 C 1.4479(6) 1.2706(6) 0.1024(6) 0.057(3) Uani 1 1 d . . .
H90A H 1.4329 1.3082 0.0782 0.069 Uiso 1 1 calc R . .
C91 C 1.2978(4) 1.3258(5) 0.1589(5) 0.0359(19) Uani 1 1 d . . .
C92 C 1.3627(5) 1.3807(5) 0.2158(5) 0.045(2) Uani 1 1 d . . .
H92A H 1.4198 1.3768 0.2306 0.054 Uiso 1 1 calc R . .
C93 C 1.3281(5) 1.4385(5) 0.2440(5) 0.040(2) Uani 1 1 d . . .
H93A H 1.3562 1.4831 0.2829 0.048 Uiso 1 1 calc R . .
C94 C 1.2413(5) 1.4212(4) 0.2054(4) 0.0307(17) Uani 1 1 d . . .
C95 C 1.1842(5) 1.4700(4) 0.2192(4) 0.0334(18) Uani 1 1 d . . .
C96 C 1.2141(5) 1.5409(5) 0.2820(5) 0.045(2) Uani 1 1 d . . .
C97 C 1.2471(6) 1.5413(5) 0.3572(5) 0.050(2) Uani 1 1 d . . .
H97A H 1.25 1.4955 0.3697 0.06 Uiso 1 1 calc R . .
C98 C 1.2767(6) 1.6109(6) 0.4156(6) 0.054(2) Uani 1 1 d . . .
H98A H 1.2985 1.6112 0.4672 0.065 Uiso 1 1 calc R . .
C99 C 1.2739(6) 1.6756(6) 0.3985(6) 0.058(3) Uani 1 1 d . . .
H99A H 1.2951 1.7217 0.4376 0.069 Uiso 1 1 calc R . .
C100 C 1.2401(7) 1.6755(5) 0.3236(7) 0.064(3) Uani 1 1 d . . .
H10B H 1.235 1.7216 0.3118 0.076 Uiso 1 1 calc R . .
C101 C 1.2141(6) 1.6100(5) 0.2670(6) 0.054(2) Uani 1 1 d . . .
H10C H 1.1954 1.6111 0.2156 0.064 Uiso 1 1 calc R . .
C102 C 1.1014(5) 1.4551(4) 0.1730(5) 0.0347(18) Uani 1 1 d . . .
C103 C 1.0415(6) 1.5055(5) 0.1835(5) 0.048(2) Uani 1 1 d . . .
H10D H 1.0504 1.5505 0.2236 0.057 Uiso 1 1 calc R . .
C105 C 0.9728(5) 1.4770(5) 0.1267(5) 0.046(2) Uani 1 1 d . . .
H10E H 0.9233 1.4982 0.1181 0.056 Uiso 1 1 calc R . .
C106 C 0.9862(5) 1.4076(4) 0.0800(4) 0.0332(18) Uani 1 1 d . . .
C107 C 0.9271(5) 1.3597(5) 0.0169(5) 0.0389(19) Uani 1 1 d . . .
C108 C 0.8445(5) 1.3871(5) -0.0103(5) 0.0386(19) Uani 1 1 d . . .
C109 C 0.8413(6) 1.4442(6) -0.0428(5) 0.052(2) Uani 1 1 d . . .
H10F H 0.8891 1.4659 -0.0508 0.063 Uiso 1 1 calc R . .
C110 C 0.7649(8) 1.4702(8) -0.0642(8) 0.082(4) Uani 1 1 d . . .
H11B H 0.7616 1.5106 -0.086 0.099 Uiso 1 1 calc R . .
C111 C 0.6951(7) 1.4375(7) -0.0538(7) 0.077(4) Uani 1 1 d . . .
H11C H 0.6433 1.4535 -0.0703 0.093 Uiso 1 1 calc R . .
C112 C 0.7019(6) 1.3816(6) -0.0194(7) 0.065(3) Uani 1 1 d . . .
H11D H 0.6544 1.3593 -0.0114 0.078 Uiso 1 1 calc R . .
C113 C 0.7760(6) 1.3570(5) 0.0038(6) 0.051(2) Uani 1 1 d . . .
H11E H 0.78 1.3194 0.0294 0.061 Uiso 1 1 calc R . .
C50A C 1.0765(3) 1.1113(4) -0.3187(4) 0.021(2) Uiso 0.7 1 d PD A 1
H50D H 1.0366 1.1261 -0.359 0.025 Uiso 0.7 1 calc PR A 1
H50E H 1.0449 1.084 -0.2945 0.025 Uiso 0.7 1 calc PR A 1
Cl1 Cl 1.1358(4) 1.0552(4) -0.3577(4) 0.1233(15) Uiso 0.7 1 d PD A 1
Cl2 Cl 1.1370(4) 1.1883(4) -0.2529(4) 0.1233(15) Uiso 0.7 1 d PD A 1
C50B C 1.118(2) 1.1476(8) -0.3396(8) 0.058(8) Uiso 0.3 1 d PD B 2
H50F H 1.064 1.1635 -0.3573 0.07 Uiso 0.3 1 calc PR B 2
H50G H 1.1607 1.1809 -0.348 0.07 Uiso 0.3 1 calc PR B 2
Cl1A Cl 1.1154(12) 1.0581(8) -0.3894(8) 0.1233(15) Uiso 0.3 1 d PD B 2
Cl2A Cl 1.1416(11) 1.1545(10) -0.2458(7) 0.1233(15) Uiso 0.3 1 d PD B 2
S1A S 0.77763(14) 0.75101(12) 0.64695(13) 0.0447(6) Uiso 1 1 d . . .
O1A O 0.7102(3) 0.7537(3) 0.5776(3) 0.0345(12) Uiso 1 1 d . . .
C1A C 0.7684(7) 0.6601(6) 0.6553(6) 0.058(2) Uiso 1 1 d . . .
H1AA H 0.7796 0.6257 0.6122 0.086 Uiso 1 1 calc R . .
H1AB H 0.7121 0.6446 0.6555 0.086 Uiso 1 1 calc R . .
H1AC H 0.8082 0.6589 0.7031 0.086 Uiso 1 1 calc R . .
C2A C 0.7425(8) 0.7944(7) 0.7237(7) 0.072(3) Uiso 1 1 d . . .
H2AA H 0.7439 0.8479 0.7282 0.108 Uiso 1 1 calc R . .
H2AB H 0.7783 0.7883 0.771 0.108 Uiso 1 1 calc R . .
H2AC H 0.6856 0.7713 0.7147 0.108 Uiso 1 1 calc R . .
S2A S 1.14187(18) 1.29983(16) -0.07485(16) 0.0648(8) Uiso 1 1 d . . .
O2A O 1.1458(3) 1.3430(3) 0.0044(3) 0.0414(14) Uiso 1 1 d . . .
C3A C 1.2198(11) 1.3638(10) -0.0887(11) 0.117(5) Uiso 1 1 d . . .
H3AG H 1.275 1.3609 -0.0571 0.175 Uiso 1 1 calc R . .
H3AH H 1.2084 1.4152 -0.0739 0.175 Uiso 1 1 calc R . .
H3AI H 1.2177 1.3495 -0.1425 0.175 Uiso 1 1 calc R . .
C4A C 1.0563(9) 1.3229(8) -0.1369(8) 0.087(4) Uiso 1 1 d . . .
H4AH H 1.005 1.3012 -0.1313 0.13 Uiso 1 1 calc R . .
H4AI H 1.0566 1.3029 -0.1897 0.13 Uiso 1 1 calc R . .
H4AJ H 1.0599 1.3775 -0.1242 0.13 Uiso 1 1 calc R . .
S2S S 1.0800(5) 0.4135(4) 0.6672(4) 0.0943(12) Uiso 0.5 1 d PD . .
O2S O 1.0565(11) 0.3785(10) 0.7235(10) 0.105(3) Uiso 0.5 1 d PD . .
C2S C 1.1792(9) 0.4675(14) 0.7039(16) 0.110(4) Uiso 0.5 1 d PD . .
H2SA H 1.2205 0.4357 0.718 0.166 Uiso 0.5 1 calc PR . .
H2SB H 1.1817 0.5081 0.7492 0.166 Uiso 0.5 1 calc PR . .
H2SC H 1.1907 0.4886 0.6652 0.166 Uiso 0.5 1 calc PR . .
C3S C 1.0191(13) 0.4820(13) 0.6467(17) 0.110(4) Uiso 0.5 1 d PD . .
H3SA H 0.9607 0.4592 0.6253 0.166 Uiso 0.5 1 calc PR . .
H3SB H 1.036 0.5025 0.6098 0.166 Uiso 0.5 1 calc PR . .
H3SC H 1.0268 0.5222 0.6937 0.166 Uiso 0.5 1 calc PR . .
S3S S 1.3192(5) 1.8944(4) 0.6901(4) 0.0943(12) Uiso 0.5 1 d PD . .
O3S O 1.3398(11) 1.9492(9) 0.6475(11) 0.105(3) Uiso 0.5 1 d PD . .
C4S C 1.3493(16) 1.8071(8) 0.6566(17) 0.110(4) Uiso 0.5 1 d PD . .
H4SA H 1.4095 1.8136 0.6673 0.166 Uiso 0.5 1 calc PR . .
H4SB H 1.3224 1.7869 0.6015 0.166 Uiso 0.5 1 calc PR . .
H4SC H 1.3326 1.7723 0.6825 0.166 Uiso 0.5 1 calc PR . .
C5S C 1.2104(7) 1.8675(14) 0.6624(17) 0.110(4) Uiso 0.5 1 d PD . .
H5SA H 1.1851 1.9105 0.682 0.166 Uiso 0.5 1 calc PR . .
H5SB H 1.1976 1.8269 0.6832 0.166 Uiso 0.5 1 calc PR . .
H5SC H 1.1884 1.8502 0.6066 0.166 Uiso 0.5 1 calc PR . .
S4S S 1.5137(8) 1.5048(7) 0.0926(7) 0.0943(12) Uiso 0.3 1 d PD C 3
O4S O 1.4642(17) 1.4307(13) 0.0399(15) 0.105(3) Uiso 0.3 1 d PD C 3
C6S C 1.506(3) 1.527(2) 0.1844(12) 0.110(4) Uiso 0.3 1 d PD C 3
H6SA H 1.4482 1.5305 0.1824 0.166 Uiso 0.3 1 calc PR C 3
H6SB H 1.5408 1.5749 0.215 0.166 Uiso 0.3 1 calc PR C 3
H6SC H 1.5241 1.4877 0.2078 0.166 Uiso 0.3 1 calc PR C 3
C7S C 1.6206(10) 1.510(3) 0.109(2) 0.110(4) Uiso 0.3 1 d PD C 3
H7SA H 1.6321 1.4896 0.0612 0.166 Uiso 0.3 1 calc PR C 3
H7SB H 1.6425 1.4813 0.1446 0.166 Uiso 0.3 1 calc PR C 3
H7SC H 1.6471 1.5626 0.132 0.166 Uiso 0.3 1 calc PR C 3
S4S' S 1.5124(10) 1.4702(10) 0.1344(10) 0.0943(12) Uiso 0.2 1 d PD D 4
O4S' O 1.4428(19) 1.434(2) 0.0616(17) 0.105(3) Uiso 0.2 1 d PD D 4
C6S' C 1.499(3) 1.5586(19) 0.184(3) 0.110(4) Uiso 0.2 1 d PD D 4
H6SD H 1.4497 1.5536 0.2012 0.166 Uiso 0.2 1 calc PR D 4
H6SE H 1.4916 1.5912 0.1511 0.166 Uiso 0.2 1 calc PR D 4
H6SF H 1.5476 1.5805 0.2291 0.166 Uiso 0.2 1 calc PR D 4
C7S' C 1.6071(19) 1.492(4) 0.119(3) 0.110(4) Uiso 0.2 1 d PD D 4
H7SD H 1.6191 1.447 0.0862 0.166 Uiso 0.2 1 calc PR D 4
H7SE H 1.6511 1.5079 0.1683 0.166 Uiso 0.2 1 calc PR D 4
H7SF H 1.6042 1.5318 0.0948 0.166 Uiso 0.2 1 calc PR D 4
S5S S 0.3533(5) 1.0019(4) 0.2489(4) 0.0943(12) Uiso 0.5 1 d PD . .
O5S O 0.2942(10) 0.9861(10) 0.1690(7) 0.105(3) Uiso 0.5 1 d PD . .
C8S C 0.4490(10) 0.9721(14) 0.2532(15) 0.110(4) Uiso 0.5 1 d PD . .
H8SA H 0.4402 0.9192 0.2239 0.166 Uiso 0.5 1 calc PR . .
H8SB H 0.4802 0.9781 0.3065 0.166 Uiso 0.5 1 calc PR . .
H8SC H 0.4803 1.0021 0.2318 0.166 Uiso 0.5 1 calc PR . .
C9S C 0.3851(15) 1.0981(7) 0.2946(14) 0.110(4) Uiso 0.5 1 d PD . .
H9SA H 0.3366 1.1224 0.2973 0.166 Uiso 0.5 1 calc PR . .
H9SB H 0.4146 1.1201 0.2658 0.166 Uiso 0.5 1 calc PR . .
H9SC H 0.422 1.1056 0.3464 0.166 Uiso 0.5 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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 Al1 O1A 177.8(2) . .
O1 Al1 N1 91.9(2) . .
O1A Al1 N1 87.6(2) . .
O1 Al1 N3 90.3(2) . .
O1A Al1 N3 90.2(2) . .
N1 Al1 N3 177.8(3) . .
O1 Al1 N4 90.0(2) . .
O1A Al1 N4 87.9(2) . .
N1 Al1 N4 90.1(3) . .
N3 Al1 N4 89.6(3) . .
O1 Al1 N2 93.9(2) . .
O1A Al1 N2 88.2(2) . .
N1 Al1 N2 90.1(3) . .
N3 Al1 N2 89.9(3) . .
N4 Al1 N2 176.0(3) . .
O3 Al2 O2A 178.6(3) . .
O3 Al2 N9 94.8(2) . .
O2A Al2 N9 86.6(3) . .
O3 Al2 N8 91.0(3) . .
O2A Al2 N8 89.2(3) . .
N9 Al2 N8 91.0(3) . .
O3 Al2 N10 92.3(3) . .
O2A Al2 N10 87.5(2) . .
N9 Al2 N10 89.1(3) . .
N8 Al2 N10 176.7(3) . .
O3 Al2 N7 91.2(3) . .
O2A Al2 N7 87.4(3) . .
N9 Al2 N7 173.9(3) . .
N8 Al2 N7 89.3(3) . .
N10 Al2 N7 90.3(3) . .
C4 N1 C1 105.3(6) . .
C4 N1 Al1 127.2(5) . .
C1 N1 Al1 127.2(5) . .
C12 N2 C15 106.9(6) . .
C12 N2 Al1 126.4(5) . .
C15 N2 Al1 126.7(5) . .
C23 N3 C26 106.0(6) . .
C23 N3 Al1 127.3(5) . .
C26 N3 Al1 126.6(5) . .
C34 N4 C37 105.4(6) . .
C34 N4 Al1 128.7(5) . .
C37 N4 Al1 125.5(5) . .
C45 N5 C48 106.5(6) . .
C60 N6 C57 108.0(6) . .
C60 N6 H6A 126 . .
C57 N6 H6A 126 . .
C69 N7 C72 106.3(6) . .
C69 N7 Al2 126.8(5) . .
C72 N7 Al2 126.8(5) . .
C80 N8 C83 106.4(6) . .
C80 N8 Al2 127.9(5) . .
C83 N8 Al2 125.7(5) . .
C94 N9 C91 105.2(6) . .
C94 N9 Al2 128.4(5) . .
C91 N9 Al2 126.4(5) . .
C102 N10 C106 106.9(6) . .
C102 N10 Al2 126.3(5) . .
C106 N10 Al2 125.9(5) . .
C54 O1 Al1 134.6(5) . .
C66 O3 Al2 131.4(5) . .
N1 C1 C38 125.0(7) . .
N1 C1 C2 110.1(7) . .
C38 C1 C2 124.8(7) . .
C3 C2 C1 106.7(7) . .
C3 C2 H2A 126.7 . .
C1 C2 H2A 126.7 . .
C2 C3 C4 107.9(7) . .
C2 C3 H3A 126.1 . .
C4 C3 H3A 126.1 . .
N1 C4 C5 126.3(7) . .
N1 C4 C3 110.0(7) . .
C5 C4 C3 123.7(7) . .
C12 C5 C4 123.2(7) . .
C12 C5 C6 118.2(7) . .
C4 C5 C6 118.3(7) . .
C11 C6 C7 116.5(9) . .
C11 C6 C5 123.3(9) . .
C7 C6 C5 119.9(8) . .
C8 C7 C6 122.9(12) . .
C8 C7 H7A 118.6 . .
C6 C7 H7A 118.6 . .
C9 C8 C7 116.1(13) . .
C9 C8 H8A 121.9 . .
C7 C8 H8A 121.9 . .
C10 C9 C8 122.5(11) . .
C10 C9 H9A 118.8 . .
C8 C9 H9A 118.8 . .
C9 C10 C11 119.6(11) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
C6 C11 C10 122.3(11) . .
C6 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
N2 C12 C5 126.6(7) . .
N2 C12 C13 109.1(7) . .
C5 C12 C13 124.3(7) . .
C14 C13 C12 107.2(7) . .
C14 C13 H13A 126.4 . .
C12 C13 H13A 126.4 . .
C13 C14 C15 107.2(7) . .
C13 C14 H14A 126.4 . .
C15 C14 H14A 126.4 . .
N2 C15 C16 125.0(7) . .
N2 C15 C14 109.7(7) . .
C16 C15 C14 125.2(7) . .
C18 C17 C22 117.6(8) . .
C18 C17 C16 123.4(7) . .
C22 C17 C16 118.9(8) . .
C15 C16 C23 125.0(7) . .
C15 C16 C17 118.1(7) . .
C23 C16 C17 116.9(7) . .
C17 C18 C19 120.6(9) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 121.2(11) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C21 C20 C19 117.8(10) . .
C21 C20 H20A 121.1 . .
C19 C20 H20A 121.1 . .
C20 C21 C22 123.2(11) . .
C20 C21 H21A 118.4 . .
C22 C21 H21A 118.4 . .
C21 C22 C17 119.5(11) . .
C21 C22 H22A 120.2 . .
C17 C22 H22A 120.2 . .
N3 C23 C16 125.2(7) . .
N3 C23 C24 110.4(6) . .
C16 C23 C24 124.3(7) . .
C25 C24 C23 106.6(7) . .
C25 C24 H24A 126.7 . .
C23 C24 H24A 126.7 . .
C24 C25 C26 107.7(7) . .
C24 C25 H25A 126.2 . .
C26 C25 H25A 126.2 . .
N3 C26 C27 126.9(7) . .
N3 C26 C25 109.3(6) . .
C27 C26 C25 123.6(7) . .
C26 C27 C34 123.4(7) . .
C26 C27 C28 118.7(7) . .
C34 C27 C28 117.8(7) . .
C29 C28 C33 119.0(8) . .
C29 C28 C27 119.9(8) . .
C33 C28 C27 121.0(8) . .
C28 C29 C30 120.1(10) . .
C28 C29 H29A 119.9 . .
C30 C29 H29A 119.9 . .
C31 C30 C29 119.5(10) . .
C31 C30 H30A 120.3 . .
C29 C30 H30A 120.3 . .
C32 C31 C30 121.0(9) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C31 C32 C33 122.0(11) . .
C31 C32 H32A 119 . .
C33 C32 H32A 119 . .
C28 C33 C32 118.3(10) . .
C28 C33 H33A 120.9 . .
C32 C33 H33A 120.9 . .
N4 C34 C27 124.4(7) . .
N4 C34 C35 111.6(7) . .
C27 C34 C35 123.8(8) . .
C36 C35 C34 106.3(7) . .
C36 C35 H35A 126.8 . .
C34 C35 H35A 126.8 . .
C35 C36 C37 108.5(7) . .
C35 C36 H36A 125.8 . .
C37 C36 H36A 125.8 . .
C38 C37 N4 125.6(7) . .
C38 C37 C36 126.2(7) . .
N4 C37 C36 108.0(7) . .
C37 C38 C1 124.4(7) . .
C37 C38 C39 117.3(7) . .
C1 C38 C39 118.3(7) . .
C44 C39 C40 119.0(7) . .
C44 C39 C38 121.6(7) . .
C40 C39 C38 119.3(7) . .
C41 C40 C39 119.7(9) . .
C41 C40 H40A 120.1 . .
C39 C40 H40A 120.1 . .
C42 C41 C40 121.8(10) . .
C42 C41 H41A 119.1 . .
C40 C41 H41A 119.1 . .
C41 C42 C43 119.6(8) . .
C41 C42 H42A 120.2 . .
C43 C42 H42A 120.2 . .
C44 C43 C42 119.7(9) . .
C44 C43 H43A 120.2 . .
C42 C43 H43A 120.2 . .
C43 C44 C39 120.2(8) . .
C43 C44 H44A 119.9 . .
C39 C44 H44A 119.9 . .
N5 C45 C61 126.0(7) . 2_675
N5 C45 C46 109.3(6) . .
C61 C45 C46 124.6(7) 2_675 .
C47 C46 C45 107.2(7) . .
C47 C46 H46A 126.4 . .
C45 C46 H46A 126.4 . .
C46 C47 C48 108.0(7) . .
C46 C47 H47A 126 . .
C48 C47 H47A 126 . .
N5 C48 C49 126.1(7) . .
N5 C48 C47 108.9(6) . .
C49 C48 C47 124.9(7) . .
C57 C49 C48 125.3(7) . .
C57 C49 C50 118.3(7) . .
C48 C49 C50 116.4(7) . .
C51 C50 C56 117.7(7) . .
C51 C50 C49 123.6(8) . .
C56 C50 C49 118.7(7) . .
C50 C51 C52 122.5(8) . .
C50 C51 H51A 118.8 . .
C52 C51 H51A 118.8 . .
C51 C52 C53 120.4(8) . .
C51 C52 H52A 119.8 . .
C53 C52 H52A 119.8 . .
C52 C53 C55 118.5(7) . .
C52 C53 C54 121.3(7) . .
C55 C53 C54 120.2(7) . .
O2 C54 O1 125.9(7) . .
O2 C54 C53 119.8(7) . .
O1 C54 C53 114.3(7) . .
C56 C55 C53 119.5(7) . .
C56 C55 H55A 120.2 . .
C53 C55 H55A 120.2 . .
C55 C56 C50 121.5(7) . .
C55 C56 H56A 119.3 . .
C50 C56 H56A 119.3 . .
N6 C57 C49 126.2(7) . .
N6 C57 C58 108.0(6) . .
C49 C57 C58 125.8(7) . .
C59 C58 C57 107.9(6) . .
C59 C58 H58A 126 . .
C57 C58 H58A 126 . .
C58 C59 C60 107.8(6) . .
C58 C59 H59A 126.1 . .
C60 C59 H59A 126.1 . .
N6 C60 C61 126.0(7) . .
N6 C60 C59 108.3(6) . .
C61 C60 C59 125.7(7) . .
C45 C61 C60 124.8(7) 2_675 .
C45 C61 C62 118.6(6) 2_675 .
C60 C61 C62 116.6(6) . .
C63 C62 C68 118.9(7) . .
C63 C62 C61 121.7(7) . .
C68 C62 C61 119.4(7) . .
C62 C63 C64 120.9(8) . .
C62 C63 H63A 119.6 . .
C64 C63 H63A 119.6 . .
C63 C64 C65 121.3(8) . .
C63 C64 H64A 119.3 . .
C65 C64 H64A 119.3 . .
C67 C65 C64 117.1(7) . .
C67 C65 C66 120.1(8) . .
C64 C65 C66 122.7(7) . .
O4 C66 O3 123.7(7) . .
O4 C66 C65 120.3(7) . .
O3 C66 C65 116.0(7) . .
C68 C67 C65 121.5(8) . .
C68 C67 H67A 119.2 . .
C65 C67 H67A 119.2 . .
C67 C68 C62 120.0(8) . .
C67 C68 H68A 120 . .
C62 C68 H68A 120 . .
N7 C69 C107 125.1(7) . .
N7 C69 C70 109.9(7) . .
C107 C69 C70 125.0(7) . .
C71 C70 C69 108.0(7) . .
C71 C70 H70A 126 . .
C69 C70 H70A 126 . .
C70 C71 C72 106.5(8) . .
C70 C71 H71A 126.8 . .
C72 C71 H71A 126.8 . .
C73 C72 N7 126.2(7) . .
C73 C72 C71 124.7(8) . .
N7 C72 C71 109.2(7) . .
C72 C73 C80 123.9(8) . .
C72 C73 C74 119.2(7) . .
C80 C73 C74 116.7(8) . .
C79 C74 C75 119.3(8) . .
C79 C74 C73 121.5(9) . .
C75 C74 C73 119.2(9) . .
C76 C75 C74 119.6(10) . .
C76 C75 H75A 120.2 . .
C74 C75 H75A 120.2 . .
C77 C76 C75 121.3(11) . .
C77 C76 H76A 119.3 . .
C75 C76 H76A 119.3 . .
C76 C77 C78 120.0(9) . .
C76 C77 H77A 120 . .
C78 C77 H77A 120 . .
C79 C78 C77 118.8(11) . .
C79 C78 H78A 120.6 . .
C77 C78 H78A 120.6 . .
C78 C79 C74 121.0(11) . .
C78 C79 H79A 119.5 . .
C74 C79 H79A 119.5 . .
N8 C80 C73 125.1(8) . .
N8 C80 C81 110.7(7) . .
C73 C80 C81 124.0(8) . .
C82 C81 C80 107.3(8) . .
C82 C81 H81A 126.4 . .
C80 C81 H81A 126.4 . .
C81 C82 C83 106.9(8) . .
C81 C82 H82A 126.5 . .
C83 C82 H82A 126.5 . .
C84 C83 N8 125.7(7) . .
C84 C83 C82 125.7(7) . .
N8 C83 C82 108.6(7) . .
C91 C84 C83 125.7(7) . .
C91 C84 C85 118.6(7) . .
C83 C84 C85 115.7(7) . .
C90 C85 C86 118.6(9) . .
C90 C85 C84 120.3(9) . .
C86 C85 C84 121.0(8) . .
C87 C86 C85 119.1(10) . .
C87 C86 H86A 120.5 . .
C85 C86 H86A 120.5 . .
C88 C87 C86 121.6(12) . .
C88 C87 H87A 119.2 . .
C86 C87 H87A 119.2 . .
C87 C88 C89 120.6(11) . .
C87 C88 H88A 119.7 . .
C89 C88 H88A 119.7 . .
C88 C89 C90 120.7(11) . .
C88 C89 H89A 119.6 . .
C90 C89 H89A 119.6 . .
C85 C90 C89 119.3(11) . .
C85 C90 H90A 120.4 . .
C89 C90 H90A 120.4 . .
C84 C91 N9 125.1(7) . .
C84 C91 C92 125.7(7) . .
N9 C91 C92 109.1(7) . .
C93 C92 C91 107.2(7) . .
C93 C92 H92A 126.4 . .
C91 C92 H92A 126.4 . .
C92 C93 C94 107.8(7) . .
C92 C93 H93A 126.1 . .
C94 C93 H93A 126.1 . .
N9 C94 C95 125.2(7) . .
N9 C94 C93 110.7(7) . .
C95 C94 C93 124.1(7) . .
C102 C95 C94 122.1(7) . .
C102 C95 C96 119.2(7) . .
C94 C95 C96 118.6(7) . .
C97 C96 C101 117.4(8) . .
C97 C96 C95 121.6(8) . .
C101 C96 C95 120.9(9) . .
C96 C97 C98 119.7(9) . .
C96 C97 H97A 120.1 . .
C98 C97 H97A 120.1 . .
C99 C98 C97 120.6(10) . .
C99 C98 H98A 119.7 . .
C97 C98 H98A 119.7 . .
C98 C99 C100 119.9(9) . .
C98 C99 H99A 120.1 . .
C100 C99 H99A 120.1 . .
C101 C100 C99 120.3(10) . .
C101 C100 H10B 119.8 . .
C99 C100 H10B 119.8 . .
C100 C101 C96 121.9(10) . .
C100 C101 H10C 119.1 . .
C96 C101 H10C 119.1 . .
N10 C102 C95 126.8(7) . .
N10 C102 C103 109.3(7) . .
C95 C102 C103 123.7(7) . .
C105 C103 C102 107.2(8) . .
C105 C103 H10D 126.4 . .
C102 C103 H10D 126.4 . .
C103 C105 C106 107.7(7) . .
C103 C105 H10E 126.1 . .
C106 C105 H10E 126.1 . .
N10 C106 C107 126.2(7) . .
N10 C106 C105 108.8(7) . .
C107 C106 C105 124.9(7) . .
C106 C107 C69 125.2(7) . .
C106 C107 C108 116.8(7) . .
C69 C107 C108 117.9(7) . .
C109 C108 C113 121.2(8) . .
C109 C108 C107 119.8(8) . .
C113 C108 C107 118.9(8) . .
C108 C109 C110 118.3(10) . .
C108 C109 H10F 120.8 . .
C110 C109 H10F 120.8 . .
C111 C110 C109 120.7(11) . .
C111 C110 H11B 119.7 . .
C109 C110 H11B 119.7 . .
C112 C111 C110 118.7(10) . .
C112 C111 H11C 120.6 . .
C110 C111 H11D 120.6 . .
C111 C112 C113 121.5(10) . .
C111 C112 H11C 119.3 . .
C113 C112 H11E 119.3 . .
C112 C113 C108 119.5(9) . .
C112 C113 H11D 120.2 . .
C108 C113 H11D 120.2 . .
Cl2 C50A Cl1 109.64(9) . .
Cl2 C50A H50D 109.7 . .
Cl1 C50A H50D 109.7 . .
Cl2 C50A H50E 109.7 . .
Cl1 C50A H50E 109.7 . .
H50D C50A H50E 108.2 . .
Cl1A C50B Cl2A 109.46(9) . .
Cl1A C50B H50F 109.8 . .
Cl2A C50B H50F 109.8 . .
Cl1A C50B H50G 109.8 . .
Cl2A C50B H50G 109.8 . .
H50F C50B H50G 108.2 . .
O1A S1A C1A 108.8(4) . .
O1A S1A C2A 103.7(5) . .
C1A S1A C2A 97.9(5) . .
S1A O1A Al1 125.3(3) . .
S1A C1A H1AA 109.5 . .
S1A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
S1A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
S1A C2A H2AA 109.5 . .
S1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
S1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
O2A S2A C4A 106.3(5) . .
O2A S2A C3A 98.1(6) . .
C4A S2A C3A 95.2(8) . .
S2A O2A Al2 126.3(4) . .
S2A C3A H3AG 109.5 . .
S2A C3A H3AH 109.5 . .
H3AG C3A H3AH 109.5 . .
S2A C3A H3AI 109.5 . .
H3AG C3A H3AI 109.5 . .
H3AH C3A H3AI 109.5 . .
S2A C4A H4AH 109.5 . .
S2A C4A H4AI 109.5 . .
H4AH C4A H4AI 109.5 . .
S2A C4A H4AJ 109.5 . .
H4AH C4A H4AJ 109.5 . .
H4AI C4A H4AJ 109.5 . .
O2S S2S C2S 113.3(8) . .
O2S S2S C3S 112.3(8) . .
C2S S2S C3S 100.4(7) . .
S2S C2S H2SA 109.5 . .
S2S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
S2S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
S2S C3S H3SA 109.5 . .
S2S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
S2S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
O3S S3S C4S 111.0(8) . .
O3S S3S C5S 109.4(8) . .
C4S S3S C5S 100.2(7) . .
S3S C4S H4SA 109.5 . .
S3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
S3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
S3S C5S H5SA 109.5 . .
S3S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
S3S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
O4S S4S C6S 114.9(9) . .
O4S S4S C7S 114.2(9) . .
C6S S4S C7S 102.1(7) . .
S4S C6S H6SA 109.5 . .
S4S C6S H6SB 109.5 . .
H6SA C6S H6SB 109.5 . .
S4S C6S H6SC 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
S4S C7S H7SA 109.5 . .
S4S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
S4S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
O4S' S4S' C6S' 113.6(7) . .
O4S' S4S' C7S' 113.4(7) . .
C6S' S4S' C7S' 101.3(5) . .
S4S' C6S' H6SD 109.5 . .
S4S' C6S' H6SE 109.5 . .
H6SD C6S' H6SE 109.5 . .
S4S' C6S' H6SF 109.5 . .
H6SD C6S' H6SF 109.5 . .
H6SE C6S' H6SF 109.5 . .
S4S' C7S' H7SD 109.5 . .
S4S' C7S' H7SE 109.5 . .
H7SD C7S' H7SE 109.5 . .
S4S' C7S' H7SF 109.5 . .
H7SD C7S' H7SF 109.5 . .
H7SE C7S' H7SF 109.5 . .
O5S S5S C8S 114.9(8) . .
O5S S5S C9S 112.4(8) . .
C8S S5S C9S 100.6(7) . .
S5S C8S H8SA 109.5 . .
S5S C8S H8SB 109.5 . .
H8SA C8S H8SB 109.5 . .
S5S C8S H8SC 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
S5S C9S H9SA 109.5 . .
S5S C9S H9SB 109.5 . .
H9SA C9S H9SB 109.5 . .
S5S C9S H9SC 109.5 . .
H9SA C9S H9SC 109.5 . .
H9SB C9S H9SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.863(5) .
Al1 O1A 1.972(6) .
Al1 N1 1.995(7) .
Al1 N3 2.004(6) .
Al1 N4 2.011(7) .
Al1 N2 2.024(6) .
Al2 O3 1.860(5) .
Al2 O2A 1.984(6) .
Al2 N9 1.995(6) .
Al2 N8 1.999(7) .
Al2 N10 2.007(6) .
Al2 N7 2.025(6) .
N1 C4 1.367(10) .
N1 C1 1.383(10) .
N2 C12 1.356(10) .
N2 C15 1.369(10) .
N3 C23 1.354(9) .
N3 C26 1.364(10) .
N4 C34 1.354(10) .
N4 C37 1.416(10) .
N5 C45 1.364(10) .
N5 C48 1.381(10) .
N6 C60 1.376(9) .
N6 C57 1.388(9) .
N6 H6A 0.88 .
N7 C69 1.364(10) .
N7 C72 1.376(11) .
N8 C80 1.360(11) .
N8 C83 1.400(10) .
N9 C94 1.354(10) .
N9 C91 1.405(10) .
N10 C102 1.349(10) .
N10 C106 1.376(10) .
O1 C54 1.291(9) .
O2 C54 1.225(10) .
O3 C66 1.309(10) .
O4 C66 1.217(10) .
C1 C38 1.402(11) .
C1 C2 1.430(12) .
C2 C3 1.337(12) .
C2 H2A 0.95 .
C3 C4 1.428(11) .
C3 H3A 0.95 .
C4 C5 1.398(11) .
C5 C12 1.402(12) .
C5 C6 1.469(11) .
C6 C11 1.337(13) .
C6 C7 1.412(14) .
C7 C8 1.399(15) .
C7 H7A 0.95 .
C8 C9 1.39(2) .
C8 H8A 0.95 .
C9 C10 1.324(18) .
C9 H9A 0.95 .
C10 C11 1.409(15) .
C10 H10A 0.95 .
C11 H11A 0.95 .
C12 C13 1.461(11) .
C13 C14 1.332(12) .
C13 H13A 0.95 .
C14 C15 1.441(11) .
C14 H14A 0.95 .
C15 C16 1.395(12) .
C17 C18 1.349(12) .
C17 C22 1.395(13) .
C17 C16 1.522(11) .
C16 C23 1.406(11) .
C18 C19 1.382(14) .
C18 H18A 0.95 .
C19 C20 1.369(17) .
C19 H19A 0.95 .
C20 C21 1.312(18) .
C20 H20A 0.95 .
C21 C22 1.370(16) .
C21 H21A 0.95 .
C22 H22A 0.95 .
C23 C24 1.429(11) .
C24 C25 1.328(12) .
C24 H24A 0.95 .
C25 C26 1.431(11) .
C25 H25A 0.95 .
C26 C27 1.397(11) .
C27 C34 1.415(11) .
C27 C28 1.486(12) .
C28 C29 1.392(13) .
C28 C33 1.402(14) .
C29 C30 1.413(13) .
C29 H29A 0.95 .
C30 C31 1.370(16) .
C30 H30A 0.95 .
C31 C32 1.324(16) .
C31 H31A 0.95 .
C32 C33 1.417(14) .
C32 H32A 0.95 .
C33 H33A 0.95 .
C34 C35 1.433(11) .
C35 C36 1.343(12) .
C35 H35A 0.95 .
C36 C37 1.439(11) .
C36 H36A 0.95 .
C37 C38 1.378(11) .
C38 C39 1.515(11) .
C39 C44 1.381(12) .
C39 C40 1.390(12) .
C40 C41 1.369(12) .
C40 H40A 0.95 .
C41 C42 1.337(14) .
C41 H41A 0.95 .
C42 C43 1.398(14) .
C42 H42A 0.95 .
C43 C44 1.376(12) .
C43 H43A 0.95 .
C44 H44A 0.95 .
C45 C61 1.394(11) 2_675
C45 C46 1.451(11) .
C46 C47 1.326(12) .
C46 H46A 0.95 .
C47 C48 1.438(11) .
C47 H47A 0.95 .
C48 C49 1.423(11) .
C49 C57 1.386(11) .
C49 C50 1.475(11) .
C50 C51 1.359(12) .
C50 C56 1.420(11) .
C51 C52 1.380(12) .
C51 H51A 0.95 .
C52 C53 1.386(11) .
C52 H52A 0.95 .
C53 C55 1.427(11) .
C53 C54 1.501(11) .
C55 C56 1.368(11) .
C55 H55A 0.95 .
C56 H56A 0.95 .
C57 C58 1.426(11) .
C58 C59 1.358(11) .
C58 H58A 0.95 .
C59 C60 1.429(10) .
C59 H59A 0.95 .
C60 C61 1.397(11) .
C61 C45 1.394(11) 2_675
C61 C62 1.512(11) .
C62 C63 1.358(12) .
C62 C68 1.422(12) .
C63 C64 1.381(11) .
C63 H63A 0.95 .
C64 C65 1.408(12) .
C64 H64A 0.95 .
C65 C67 1.396(12) .
C65 C66 1.487(11) .
C67 C68 1.368(12) .
C67 H67A 0.95 .
C68 H68A 0.95 .
C69 C107 1.387(12) .
C69 C70 1.426(12) .
C70 C71 1.340(13) .
C70 H70A 0.95 .
C71 C72 1.453(12) .
C71 H71A 0.95 .
C72 C73 1.371(12) .
C73 C80 1.419(12) .
C73 C74 1.489(12) .
C74 C79 1.379(15) .
C74 C75 1.406(14) .
C75 C76 1.392(13) .
C75 H75A 0.95 .
C76 C77 1.343(17) .
C76 H76A 0.95 .
C77 C78 1.427(17) .
C77 H77A 0.95 .
C78 C79 1.386(13) .
C78 H78A 0.95 .
C79 H79A 0.95 .
C80 C81 1.433(12) .
C81 C82 1.359(13) .
C81 H81A 0.95 .
C82 C83 1.454(12) .
C82 H82A 0.95 .
C83 C84 1.385(11) .
C84 C91 1.363(12) .
C84 C85 1.514(12) .
C85 C90 1.380(14) .
C85 C86 1.430(14) .
C86 C87 1.377(14) .
C86 H86A 0.95 .
C87 C88 1.346(17) .
C87 H87A 0.95 .
C88 C89 1.354(18) .
C88 H88A 0.95 .
C89 C90 1.411(15) .
C89 H89A 0.95 .
C90 H90A 0.95 .
C91 C92 1.431(12) .
C92 C93 1.332(12) .
C92 H92A 0.95 .
C93 C94 1.427(11) .
C93 H93A 0.95 .
C94 C95 1.416(11) .
C95 C102 1.403(11) .
C95 C96 1.482(12) .
C96 C97 1.385(14) .
C96 C101 1.394(13) .
C97 C98 1.426(13) .
C97 H97A 0.95 .
C98 C99 1.334(15) .
C98 H98A 0.95 .
C99 C100 1.384(16) .
C99 H99A 0.95 .
C100 C101 1.355(14) .
C100 H10B 0.95 .
C101 H10C 0.95 .
C102 C103 1.459(12) .
C103 C105 1.317(13) .
C103 H10D 0.95 .
C105 C106 1.446(12) .
C105 H10E 0.95 .
C106 C107 1.380(12) .
C107 C108 1.536(11) .
C108 C109 1.363(12) .
C108 C113 1.379(13) .
C109 C110 1.414(14) .
C109 H10F 0.95 .
C110 C111 1.383(18) .
C110 H11B 0.95 .
C111 C112 1.366(16) .
C111 H11C 0.95 .
C112 C113 1.373(14) .
C112 H11D 0.95 .
C113 H11E 0.95 .
C50A Cl2 1.687(5) .
C50A Cl1 1.687(5) .
C50A H50D 0.99 .
C50A H50E 0.99 .
C50B Cl1A 1.688(5) .
C50B Cl2A 1.688(5) .
C50B H50F 0.99 .
C50B H50G 0.99 .
S1A O1A 1.509(6) .
S1A C1A 1.750(10) .
S1A C2A 1.761(12) .
C1A H1AA 0.98 .
C1A H1AB 0.98 .
C1A H1AC 0.98 .
C2A H2AA 0.98 .
C2A H2AB 0.98 .
C2A H2AC 0.98 .
S2A O2A 1.498(6) .
S2A C4A 1.766(14) .
S2A C3A 1.839(18) .
C3A H3AG 0.98 .
C3A H3AH 0.98 .
C3A H3AI 0.98 .
C4A H4AH 0.98 .
C4A H4AI 0.98 .
C4A H4AJ 0.98 .
S2S O2S 1.516(9) .
S2S C2S 1.758(9) .
S2S C3S 1.763(9) .
C2S H2SA 0.98 .
C2S H2SB 0.98 .
C2S H2SC 0.98 .
C3S H3SA 0.98 .
C3S H3SB 0.98 .
C3S H3SC 0.98 .
S3S O3S 1.539(9) .
S3S C4S 1.762(9) .
S3S C5S 1.774(9) .
C4S H4SA 0.98 .
C4S H4SB 0.98 .
C4S H4SC 0.98 .
C5S H5SA 0.98 .
C5S H5SB 0.98 .
C5S H5SC 0.98 .
S4S O4S 1.510(10) .
S4S C6S 1.738(10) .
S4S C7S 1.748(10) .
C6S H6SA 0.98 .
C6S H6SB 0.98 .
C6S H6SC 0.98 .
C7S H7SA 0.98 .
C7S H7SB 0.98 .
C7S H7SC 0.98 .
S4S' O4S' 1.5102(11) .
S4S' C6S' 1.7501(11) .
S4S' C7S' 1.7501(12) .
C6S' H6SD 0.98 .
C6S' H6SE 0.98 .
C6S' H6SF 0.98 .
C7S' H7SD 0.98 .
C7S' H7SE 0.98 .
C7S' H7SF 0.98 .
S5S O5S 1.516(9) .
S5S C8S 1.749(9) .
S5S C9S 1.755(9) .
C8S H8SA 0.98 .
C8S H8SB 0.98 .
C8S H8SC 0.98 .
C9S H9SA 0.98 .
C9S H9SB 0.98 .
C9S H9SC 0.98 .
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 C4 96.1(6) . .
O1A Al1 N1 C4 -86.0(6) . .
N3 Al1 N1 C4 -89(7) . .
N4 Al1 N1 C4 -173.9(6) . .
N2 Al1 N1 C4 2.2(6) . .
O1 Al1 N1 C1 -76.1(6) . .
O1A Al1 N1 C1 101.8(6) . .
N3 Al1 N1 C1 98(7) . .
N4 Al1 N1 C1 13.9(6) . .
N2 Al1 N1 C1 -170.0(6) . .
O1 Al1 N2 C12 -96.5(6) . .
O1A Al1 N2 C12 83.0(6) . .
N1 Al1 N2 C12 -4.6(6) . .
N3 Al1 N2 C12 173.1(6) . .
N4 Al1 N2 C12 89(4) . .
O1 Al1 N2 C15 84.5(6) . .
O1A Al1 N2 C15 -96.1(6) . .
N1 Al1 N2 C15 176.3(6) . .
N3 Al1 N2 C15 -5.9(6) . .
N4 Al1 N2 C15 -90(4) . .
O1 Al1 N3 C23 -84.3(6) . .
O1A Al1 N3 C23 97.8(6) . .
N1 Al1 N3 C23 101(7) . .
N4 Al1 N3 C23 -174.3(6) . .
N2 Al1 N3 C23 9.6(6) . .
O1 Al1 N3 C26 92.6(6) . .
O1A Al1 N3 C26 -85.3(6) . .
N1 Al1 N3 C26 -82(7) . .
N4 Al1 N3 C26 2.6(6) . .
N2 Al1 N3 C26 -173.4(6) . .
O1 Al1 N4 C34 -92.3(7) . .
O1A Al1 N4 C34 88.2(7) . .
N1 Al1 N4 C34 175.8(7) . .
N3 Al1 N4 C34 -2.0(7) . .
N2 Al1 N4 C34 82(4) . .
O1 Al1 N4 C37 79.7(6) . .
O1A Al1 N4 C37 -99.8(6) . .
N1 Al1 N4 C37 -12.2(6) . .
N3 Al1 N4 C37 170.0(6) . .
N2 Al1 N4 C37 -106(4) . .
O3 Al2 N7 C69 93.5(7) . .
O2A Al2 N7 C69 -86.3(7) . .
N9 Al2 N7 C69 -83(3) . .
N8 Al2 N7 C69 -175.5(7) . .
N10 Al2 N7 C69 1.2(7) . .
O3 Al2 N7 C72 -84.4(7) . .
O2A Al2 N7 C72 95.8(7) . .
N9 Al2 N7 C72 99(3) . .
N8 Al2 N7 C72 6.6(7) . .
N10 Al2 N7 C72 -176.7(7) . .
O3 Al2 N8 C80 81.3(8) . .
O2A Al2 N8 C80 -97.3(8) . .
N9 Al2 N8 C80 176.1(8) . .
N10 Al2 N8 C80 -92(5) . .
N7 Al2 N8 C80 -9.9(8) . .
O3 Al2 N8 C83 -99.3(7) . .
O2A Al2 N8 C83 82.1(7) . .
N9 Al2 N8 C83 -4.4(7) . .
N10 Al2 N8 C83 87(5) . .
N7 Al2 N8 C83 169.5(7) . .
O3 Al2 N9 C94 -84.9(7) . .
O2A Al2 N9 C94 94.9(7) . .
N8 Al2 N9 C94 -176.0(7) . .
N10 Al2 N9 C94 7.3(7) . .
N7 Al2 N9 C94 92(3) . .
O3 Al2 N9 C91 98.5(6) . .
O2A Al2 N9 C91 -81.6(6) . .
N8 Al2 N9 C91 7.5(7) . .
N10 Al2 N9 C91 -169.2(6) . .
N7 Al2 N9 C91 -85(3) . .
O3 Al2 N10 C102 79.5(6) . .
O2A Al2 N10 C102 -101.9(6) . .
N9 Al2 N10 C102 -15.3(6) . .
N8 Al2 N10 C102 -107(5) . .
N7 Al2 N10 C102 170.7(6) . .
O3 Al2 N10 C106 -87.9(6) . .
O2A Al2 N10 C106 90.7(6) . .
N9 Al2 N10 C106 177.3(6) . .
N8 Al2 N10 C106 85(5) . .
N7 Al2 N10 C106 3.4(6) . .
O1A Al1 O1 C54 -88(7) . .
N1 Al1 O1 C54 -11.6(7) . .
N3 Al1 O1 C54 168.7(7) . .
N4 Al1 O1 C54 -101.7(7) . .
N2 Al1 O1 C54 78.7(7) . .
O2A Al2 O3 C66 -66(11) . .
N9 Al2 O3 C66 106.5(7) . .
N8 Al2 O3 C66 -162.4(7) . .
N10 Al2 O3 C66 17.2(7) . .
N7 Al2 O3 C66 -73.1(7) . .
C4 N1 C1 C38 179.3(7) . .
Al1 N1 C1 C38 -7.1(11) . .
C4 N1 C1 C2 1.5(8) . .
Al1 N1 C1 C2 175.0(5) . .
N1 C1 C2 C3 0.1(10) . .
C38 C1 C2 C3 -177.8(8) . .
C1 C2 C3 C4 -1.6(10) . .
C1 N1 C4 C5 175.3(8) . .
Al1 N1 C4 C5 1.7(11) . .
C1 N1 C4 C3 -2.4(8) . .
Al1 N1 C4 C3 -176.0(5) . .
C2 C3 C4 N1 2.6(10) . .
C2 C3 C4 C5 -175.2(8) . .
N1 C4 C5 C12 -4.6(13) . .
C3 C4 C5 C12 172.9(8) . .
N1 C4 C5 C6 -178.6(7) . .
C3 C4 C5 C6 -1.1(12) . .
C12 C5 C6 C11 -76.5(11) . .
C4 C5 C6 C11 97.9(11) . .
C12 C5 C6 C7 109.0(10) . .
C4 C5 C6 C7 -76.7(11) . .
C11 C6 C7 C8 -0.2(16) . .
C5 C6 C7 C8 174.6(11) . .
C6 C7 C8 C9 1.7(19) . .
C7 C8 C9 C10 -2.1(19) . .
C8 C9 C10 C11 1(2) . .
C7 C6 C11 C10 -0.9(15) . .
C5 C6 C11 C10 -175.6(10) . .
C9 C10 C11 C6 0.6(18) . .
C15 N2 C12 C5 -177.2(8) . .
Al1 N2 C12 C5 3.6(11) . .
C15 N2 C12 C13 0.6(8) . .
Al1 N2 C12 C13 -178.6(5) . .
C4 C5 C12 N2 1.7(13) . .
C6 C5 C12 N2 175.7(7) . .
C4 C5 C12 C13 -175.8(8) . .
C6 C5 C12 C13 -1.8(12) . .
N2 C12 C13 C14 -0.6(10) . .
C5 C12 C13 C14 177.3(8) . .
C12 C13 C14 C15 0.3(10) . .
C12 N2 C15 C16 -179.0(7) . .
Al1 N2 C15 C16 0.2(11) . .
C12 N2 C15 C14 -0.4(9) . .
Al1 N2 C15 C14 178.7(5) . .
C13 C14 C15 N2 0.1(10) . .
C13 C14 C15 C16 178.6(8) . .
N2 C15 C16 C23 5.0(13) . .
C14 C15 C16 C23 -173.3(8) . .
N2 C15 C16 C17 -175.9(7) . .
C14 C15 C16 C17 5.8(12) . .
C18 C17 C16 C15 -74.9(11) . .
C22 C17 C16 C15 100.1(11) . .
C18 C17 C16 C23 104.3(10) . .
C22 C17 C16 C23 -80.7(11) . .
C22 C17 C18 C19 4.0(17) . .
C16 C17 C18 C19 179.1(10) . .
C17 C18 C19 C20 -1(2) . .
C18 C19 C20 C21 -2(2) . .
C19 C20 C21 C22 2(2) . .
C20 C21 C22 C17 1(2) . .
C18 C17 C22 C21 -4.2(19) . .
C16 C17 C22 C21 -179.5(12) . .
C26 N3 C23 C16 174.4(7) . .
Al1 N3 C23 C16 -8.1(10) . .
C26 N3 C23 C24 -2.1(8) . .
Al1 N3 C23 C24 175.3(5) . .
C15 C16 C23 N3 -0.9(12) . .
C17 C16 C23 N3 180.0(7) . .
C15 C16 C23 C24 175.2(8) . .
C17 C16 C23 C24 -3.9(11) . .
N3 C23 C24 C25 1.4(9) . .
C16 C23 C24 C25 -175.2(8) . .
C23 C24 C25 C26 0.0(10) . .
C23 N3 C26 C27 177.4(8) . .
Al1 N3 C26 C27 0.0(11) . .
C23 N3 C26 C25 2.1(8) . .
Al1 N3 C26 C25 -175.4(5) . .
C24 C25 C26 N3 -1.3(10) . .
C24 C25 C26 C27 -176.8(8) . .
N3 C26 C27 C34 -4.5(13) . .
C25 C26 C27 C34 170.2(8) . .
N3 C26 C27 C28 178.0(8) . .
C25 C26 C27 C28 -7.3(12) . .
C26 C27 C28 C29 -66.4(11) . .
C34 C27 C28 C29 115.9(9) . .
C26 C27 C28 C33 109.8(9) . .
C34 C27 C28 C33 -67.9(11) . .
C33 C28 C29 C30 0.3(13) . .
C27 C28 C29 C30 176.6(8) . .
C28 C29 C30 C31 1.5(15) . .
C29 C30 C31 C32 -2.2(16) . .
C30 C31 C32 C33 1.1(17) . .
C29 C28 C33 C32 -1.4(13) . .
C27 C28 C33 C32 -177.6(8) . .
C31 C32 C33 C28 0.7(15) . .
C37 N4 C34 C27 -174.6(8) . .
Al1 N4 C34 C27 -1.3(12) . .
C37 N4 C34 C35 0.4(9) . .
Al1 N4 C34 C35 173.7(6) . .
C26 C27 C34 N4 5.1(13) . .
C28 C27 C34 N4 -177.3(8) . .
C26 C27 C34 C35 -169.3(8) . .
C28 C27 C34 C35 8.3(13) . .
N4 C34 C35 C36 -2.7(10) . .
C27 C34 C35 C36 172.4(8) . .
C34 C35 C36 C37 3.7(10) . .
C34 N4 C37 C38 177.2(7) . .
Al1 N4 C37 C38 3.7(11) . .
C34 N4 C37 C36 1.8(8) . .
Al1 N4 C37 C36 -171.7(5) . .
C35 C36 C37 C38 -179.0(8) . .
C35 C36 C37 N4 -3.6(10) . .
N4 C37 C38 C1 9.1(12) . .
C36 C37 C38 C1 -176.3(8) . .
N4 C37 C38 C39 -170.3(7) . .
C36 C37 C38 C39 4.3(12) . .
N1 C1 C38 C37 -7.4(12) . .
C2 C1 C38 C37 170.1(8) . .
N1 C1 C38 C39 172.0(7) . .
C2 C1 C38 C39 -10.5(11) . .
C37 C38 C39 C44 -60.7(10) . .
C1 C38 C39 C44 119.8(9) . .
C37 C38 C39 C40 117.9(9) . .
C1 C38 C39 C40 -61.6(10) . .
C44 C39 C40 C41 2.0(13) . .
C38 C39 C40 C41 -176.7(8) . .
C39 C40 C41 C42 -0.6(15) . .
C40 C41 C42 C43 -1.3(15) . .
C41 C42 C43 C44 1.7(14) . .
C42 C43 C44 C39 -0.3(13) . .
C40 C39 C44 C43 -1.6(12) . .
C38 C39 C44 C43 177.1(8) . .
C48 N5 C45 C61 -177.4(8) . 2_675
C48 N5 C45 C46 2.8(10) . .
N5 C45 C46 C47 -1.3(11) . .
C61 C45 C46 C47 178.9(9) 2_675 .
C45 C46 C47 C48 -0.7(11) . .
C45 N5 C48 C49 -179.8(8) . .
C45 N5 C48 C47 -3.2(9) . .
C46 C47 C48 N5 2.5(11) . .
C46 C47 C48 C49 179.1(9) . .
N5 C48 C49 C57 -0.4(14) . .
C47 C48 C49 C57 -176.4(9) . .
N5 C48 C49 C50 -178.9(8) . .
C47 C48 C49 C50 5.0(13) . .
C57 C49 C50 C51 -115.9(9) . .
C48 C49 C50 C51 62.8(11) . .
C57 C49 C50 C56 63.5(10) . .
C48 C49 C50 C56 -117.8(8) . .
C56 C50 C51 C52 0.1(12) . .
C49 C50 C51 C52 179.5(8) . .
C50 C51 C52 C53 -1.3(14) . .
C51 C52 C53 C55 1.0(12) . .
C51 C52 C53 C54 -177.8(8) . .
Al1 O1 C54 O2 -57.7(11) . .
Al1 O1 C54 C53 121.9(7) . .
C52 C53 C54 O2 -11.4(12) . .
C55 C53 C54 O2 169.7(8) . .
C52 C53 C54 O1 168.9(7) . .
C55 C53 C54 O1 -9.9(11) . .
C52 C53 C55 C56 0.5(11) . .
C54 C53 C55 C56 179.4(7) . .
C53 C55 C56 C50 -1.8(11) . .
C51 C50 C56 C55 1.5(11) . .
C49 C50 C56 C55 -178.0(7) . .
C60 N6 C57 C49 178.6(8) . .
C60 N6 C57 C58 0.4(9) . .
C48 C49 C57 N6 1.8(14) . .
C50 C49 C57 N6 -179.6(8) . .
C48 C49 C57 C58 179.6(8) . .
C50 C49 C57 C58 -1.8(13) . .
N6 C57 C58 C59 0.6(9) . .
C49 C57 C58 C59 -177.6(8) . .
C57 C58 C59 C60 -1.4(9) . .
C57 N6 C60 C61 179.1(8) . .
C57 N6 C60 C59 -1.3(9) . .
C58 C59 C60 N6 1.7(9) . .
C58 C59 C60 C61 -178.7(8) . .
N6 C60 C61 C45 -2.4(13) . 2_675
C59 C60 C61 C45 178.1(8) . 2_675
N6 C60 C61 C62 177.3(7) . .
C59 C60 C61 C62 -2.3(12) . .
C45 C61 C62 C63 -101.5(9) 2_675 .
C60 C61 C62 C63 78.9(10) . .
C45 C61 C62 C68 77.5(10) 2_675 .
C60 C61 C62 C68 -102.1(9) . .
C68 C62 C63 C64 3.9(12) . .
C61 C62 C63 C64 -177.0(7) . .
C62 C63 C64 C65 -0.1(13) . .
C63 C64 C65 C67 -3.2(12) . .
C63 C64 C65 C66 177.2(7) . .
Al2 O3 C66 O4 -85.1(10) . .
Al2 O3 C66 C65 96.5(8) . .
C67 C65 C66 O4 17.3(12) . .
C64 C65 C66 O4 -163.1(8) . .
C67 C65 C66 O3 -164.3(7) . .
C64 C65 C66 O3 15.4(11) . .
C64 C65 C67 C68 2.5(13) . .
C66 C65 C67 C68 -177.8(8) . .
C65 C67 C68 C62 1.3(14) . .
C63 C62 C68 C67 -4.5(13) . .
C61 C62 C68 C67 176.4(8) . .
C72 N7 C69 C107 176.7(8) . .
Al2 N7 C69 C107 -1.5(12) . .
C72 N7 C69 C70 -2.8(10) . .
Al2 N7 C69 C70 179.0(6) . .
N7 C69 C70 C71 2.9(11) . .
C107 C69 C70 C71 -176.6(9) . .
C69 C70 C71 C72 -1.7(11) . .
C69 N7 C72 C73 -179.4(9) . .
Al2 N7 C72 C73 -1.2(14) . .
C69 N7 C72 C71 1.7(10) . .
Al2 N7 C72 C71 179.9(6) . .
C70 C71 C72 C73 -178.9(9) . .
C70 C71 C72 N7 0.1(11) . .
N7 C72 C73 C80 -4.3(16) . .
C71 C72 C73 C80 174.4(10) . .
N7 C72 C73 C74 180.0(9) . .
C71 C72 C73 C74 -1.3(15) . .
C72 C73 C74 C79 109.1(10) . .
C80 C73 C74 C79 -66.9(12) . .
C72 C73 C74 C75 -72.4(12) . .
C80 C73 C74 C75 111.6(10) . .
C79 C74 C75 C76 0.8(13) . .
C73 C74 C75 C76 -177.7(8) . .
C74 C75 C76 C77 -1.2(15) . .
C75 C76 C77 C78 0.8(15) . .
C76 C77 C78 C79 0.1(13) . .
C77 C78 C79 C74 -0.5(13) . .
C75 C74 C79 C78 0.0(13) . .
C73 C74 C79 C78 178.5(8) . .
C83 N8 C80 C73 -171.3(9) . .
Al2 N8 C80 C73 8.2(14) . .
C83 N8 C80 C81 2.7(10) . .
Al2 N8 C80 C81 -177.8(7) . .
C72 C73 C80 N8 0.7(16) . .
C74 C73 C80 N8 176.5(9) . .
C72 C73 C80 C81 -172.4(10) . .
C74 C73 C80 C81 3.4(15) . .
N8 C80 C81 C82 -4.2(12) . .
C73 C80 C81 C82 169.8(10) . .
C80 C81 C82 C83 3.8(12) . .
C80 N8 C83 C84 179.2(9) . .
Al2 N8 C83 C84 -0.4(12) . .
C80 N8 C83 C82 -0.3(10) . .
Al2 N8 C83 C82 -179.8(6) . .
C81 C82 C83 C84 178.3(9) . .
C81 C82 C83 N8 -2.3(11) . .
N8 C83 C84 C91 4.6(15) . .
C82 C83 C84 C91 -176.1(9) . .
N8 C83 C84 C85 -175.0(8) . .
C82 C83 C84 C85 4.3(13) . .
C91 C84 C85 C90 -70.5(11) . .
C83 C84 C85 C90 109.1(10) . .
C91 C84 C85 C86 110.0(10) . .
C83 C84 C85 C86 -70.3(11) . .
C90 C85 C86 C87 -2.5(14) . .
C84 C85 C86 C87 176.9(9) . .
C85 C86 C87 C88 1.6(16) . .
C86 C87 C88 C89 -0.5(18) . .
C87 C88 C89 C90 0.3(17) . .
C86 C85 C90 C89 2.4(14) . .
C84 C85 C90 C89 -177.1(8) . .
C88 C89 C90 C85 -1.3(15) . .
C83 C84 C91 N9 -1.1(14) . .
C85 C84 C91 N9 178.5(8) . .
C83 C84 C91 C92 175.6(9) . .
C85 C84 C91 C92 -4.8(14) . .
C94 N9 C91 C84 176.7(8) . .
Al2 N9 C91 C84 -6.1(12) . .
C94 N9 C91 C92 -0.5(9) . .
Al2 N9 C91 C92 176.7(6) . .
C84 C91 C92 C93 -176.7(9) . .
N9 C91 C92 C93 0.5(10) . .
C91 C92 C93 C94 -0.3(10) . .
C91 N9 C94 C95 179.0(7) . .
Al2 N9 C94 C95 1.9(11) . .
C91 N9 C94 C93 0.3(9) . .
Al2 N9 C94 C93 -176.8(5) . .
C92 C93 C94 N9 0.0(10) . .
C92 C93 C94 C95 -178.7(8) . .
N9 C94 C95 C102 -7.3(12) . .
C93 C94 C95 C102 171.2(8) . .
N9 C94 C95 C96 175.9(7) . .
C93 C94 C95 C96 -5.6(12) . .
C102 C95 C96 C97 121.2(9) . .
C94 C95 C96 C97 -61.9(11) . .
C102 C95 C96 C101 -62.3(11) . .
C94 C95 C96 C101 114.6(9) . .
C101 C96 C97 C98 2.1(13) . .
C95 C96 C97 C98 178.8(8) . .
C96 C97 C98 C99 -0.9(14) . .
C97 C98 C99 C100 1.7(14) . .
C98 C99 C100 C101 -3.9(15) . .
C99 C100 C101 C96 5.3(15) . .
C97 C96 C101 C100 -4.4(14) . .
C95 C96 C101 C100 179.0(9) . .
C106 N10 C102 C95 -175.2(8) . .
Al2 N10 C102 C95 15.5(11) . .
C106 N10 C102 C103 0.8(9) . .
Al2 N10 C102 C103 -168.5(6) . .
C94 C95 C102 N10 -1.9(13) . .
C96 C95 C102 N10 174.9(8) . .
C94 C95 C102 C103 -177.4(8) . .
C96 C95 C102 C103 -0.7(12) . .
N10 C102 C103 C105 -1.3(10) . .
C95 C102 C103 C105 174.9(8) . .
C102 C103 C105 C106 1.2(11) . .
C102 N10 C106 C107 -177.8(8) . .
Al2 N10 C106 C107 -8.4(11) . .
C102 N10 C106 C105 -0.1(9) . .
Al2 N10 C106 C105 169.3(6) . .
C103 C105 C106 N10 -0.7(10) . .
C103 C105 C106 C107 177.0(8) . .
N10 C106 C107 C69 8.4(14) . .
C105 C106 C107 C69 -168.9(8) . .
N10 C106 C107 C108 -175.3(7) . .
C105 C106 C107 C108 7.4(12) . .
N7 C69 C107 C106 -3.1(14) . .
C70 C69 C107 C106 176.3(8) . .
N7 C69 C107 C108 -179.3(7) . .
C70 C69 C107 C108 0.1(13) . .
C106 C107 C108 C109 69.8(11) . .
C69 C107 C108 C109 -113.7(10) . .
C106 C107 C108 C113 -105.4(10) . .
C69 C107 C108 C113 71.1(11) . .
C113 C108 C109 C110 -2.1(15) . .
C107 C108 C109 C110 -177.3(10) . .
C108 C109 C110 C111 -1.3(18) . .
C109 C110 C111 C112 3(2) . .
C110 C111 C112 C113 -0.9(19) . .
C111 C112 C113 C108 -2.5(17) . .
C109 C108 C113 C112 4.0(14) . .
C107 C108 C113 C112 179.2(9) . .
C1A S1A O1A Al1 -98.7(5) . .
C2A S1A O1A Al1 157.8(5) . .
O1 Al1 O1A S1A -142(7) . .
N1 Al1 O1A S1A 141.6(4) . .
N3 Al1 O1A S1A -38.5(4) . .
N4 Al1 O1A S1A -128.1(4) . .
N2 Al1 O1A S1A 51.4(4) . .
C4A S2A O2A Al2 104.7(6) . .
C3A S2A O2A Al2 -157.5(7) . .
O3 Al2 O2A S2A -57(11) . .
N9 Al2 O2A S2A 129.6(5) . .
N8 Al2 O2A S2A 38.6(5) . .
N10 Al2 O2A S2A -141.1(5) . .
N7 Al2 O2A S2A -50.7(4) . .
