#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321214.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_4321214
loop_
_publ_author_name
'Seth M. Cohen'
'Kenneth N. Raymond'
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@garnet.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
;
 Catecholate/Salicylate Heteropodands: Demonstration of a Catecholate to
 Salicylate Coordination Change1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3624
_journal_page_last               3631
_journal_paper_doi               10.1021/ic990608c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H27 Al K2 N4 O9'
_chemical_formula_weight         668.72
_chemical_name_common            'Aluminum Trencam(3M)sam'
_chemical_name_systematic
; 
Aluminum(III)[(2-hydroxy-3-methoxybenzoyl-2-aminoethyl)-
bis(2,3-dihydroxybenzoyl-2-aminoethyl)amine]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.244(2)
_cell_length_b                   11.6206(6)
_cell_length_c                   21.9890(12)
_cell_measurement_reflns_used    6126
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.36
_cell_volume                     8575.2(8)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      136(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17285
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_description       'Transparent plates'
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0679
_refine_ls_shift/esd_max         0.724
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+45.8084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1820
_refine_ls_wR_factor_obs         0.1600
_reflns_number_observed          4673
_reflns_number_total             6126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990608c_3.cif
_cod_data_source_block           Al[TRENCAM(3M)SAM]K2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+45.8084P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+45.8084P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
K1 K 0.17078(3) 0.41873(9) 0.32569(5) 0.0432(3) Uani 1 d . .
K2 K 0.05742(3) 0.46185(9) 0.28346(5) 0.0426(3) Uani 1 d . .
Al1 Al 0.13659(4) 0.57473(11) 0.17918(6) 0.0290(3) Uani 1 d . .
O90 O 0.10633(11) 0.2875(3) 0.25804(15) 0.0462(9) Uani 1 d . .
C28 C 0.10171(13) 0.4111(4) 0.1019(2) 0.0326(11) Uani 1 d . .
O60 O 0.21614(13) 0.5808(4) 0.3910(2) 0.0688(12) Uani 1 d . .
C24 C 0.10435(13) 0.4845(4) -0.0014(2) 0.0338(11) Uani 1 d . .
C29 C 0.11379(13) 0.4952(4) 0.0630(2) 0.0324(11) Uani 1 d . .
C39 C 0.11561(13) 0.7704(4) 0.2281(2) 0.0335(11) Uani 1 d . .
N60 N 0.20455(13) 0.6366(4) 0.4849(2) 0.0519(11) Uani 1 d . .
C19 C 0.22175(14) 0.5249(4) 0.1889(2) 0.0410(12) Uani 1 d . .
O13 O 0.19700(12) 0.3487(3) 0.2186(2) 0.0638(11) Uani 1 d . .
C18 C 0.2277(2) 0.4058(5) 0.1991(2) 0.0468(13) Uani 1 d . .
C38 C 0.11740(13) 0.6875(4) 0.2752(2) 0.0333(11) Uani 1 d . .
O31 O 0.0950(2) 1.0755(3) 0.1968(2) 0.0752(13) Uani 1 d . .
C14 C 0.25142(15) 0.5877(5) 0.1670(2) 0.0466(13) Uani 1 d . .
C26 C 0.0730(2) 0.3001(4) 0.0120(2) 0.0443(13) Uani 1 d . .
H26A H 0.0599(2) 0.2343(4) -0.0053(2) 0.053 Uiso 1 calc R .
C34 C 0.10644(14) 0.8851(4) 0.2379(2) 0.0399(12) Uani 1 d . .
C27 C 0.08217(15) 0.3136(4) 0.0769(2) 0.0405(12) Uani 1 d . .
H27A H 0.07505(15) 0.2570(4) 0.1026(2) 0.049 Uiso 1 calc R .
C37 C 0.11196(15) 0.7209(4) 0.3331(2) 0.0439(12) Uani 1 d . .
H37A H 0.11391(15) 0.6673(4) 0.3649(2) 0.053 Uiso 1 calc R .
C36 C 0.1034(2) 0.8367(5) 0.3436(3) 0.0498(14) Uani 1 d . .
H36A H 0.0998(2) 0.8593(5) 0.3827(3) 0.060 Uiso 1 calc R .
C35 C 0.1004(2) 0.9169(4) 0.2971(2) 0.0455(13) Uani 1 d . .
H35A H 0.0942(2) 0.9928(4) 0.3048(2) 0.055 Uiso 1 calc R .
N12 N 0.21495(13) 0.7706(4) 0.1503(2) 0.0561(13) Uani 1 d . .
H12A H 0.19573(13) 0.7356(4) 0.1625(2) 0.067 Uiso 1 calc R .
C16 C 0.2924(2) 0.4160(6) 0.1732(3) 0.061(2) Uani 1 d . .
H16A H 0.3162(2) 0.3807(6) 0.1698(3) 0.073 Uiso 1 calc R .
C25 C 0.08344(14) 0.3834(4) -0.0258(2) 0.0396(12) Uani 1 d . .
H25A H 0.07667(14) 0.3737(4) -0.0686(2) 0.048 Uiso 1 calc R .
N32 N 0.1044(2) 0.9332(4) 0.1314(2) 0.079(2) Uani 1 d . .
H32A H 0.1105(2) 0.8619(4) 0.1285(2) 0.095 Uiso 1 calc R .
N80 N 0.02082(14) 0.6389(5) 0.1096(3) 0.0704(15) Uani 1 d . .
C15 C 0.2866(2) 0.5301(5) 0.1602(3) 0.055(2) Uani 1 d . .
H15A H 0.3065(2) 0.5714(5) 0.1465(3) 0.066 Uiso 1 calc R .
C33 C 0.1020(2) 0.9723(4) 0.1870(3) 0.0550(15) Uani 1 d . .
C60 C 0.2061(2) 0.6516(5) 0.4261(3) 0.0538(14) Uani 1 d . .
H60A H 0.1988(2) 0.7238(5) 0.4094(3) 0.065 Uiso 1 calc R .
C17 C 0.2624(2) 0.3530(5) 0.1915(3) 0.058(2) Uani 1 d . .
H17A H 0.2657(2) 0.2744(5) 0.1988(3) 0.069 Uiso 1 calc R .
C13 C 0.2482(2) 0.7125(5) 0.1477(3) 0.0515(14) Uani 1 d . .
C12 C 0.2103(2) 0.8928(5) 0.1330(4) 0.073(2) Uani 1 d . .
H12B H 0.2355(2) 0.9320(5) 0.1473(4) 0.087 Uiso 1 calc R .
H12C H 0.1907(2) 0.9273(5) 0.1537(4) 0.087 Uiso 1 calc R .
C20 C 0.1906(2) 0.2308(5) 0.1995(3) 0.062(2) Uani 1 d . .
H20A H 0.1687(2) 0.1999(5) 0.2155(3) 0.092 Uiso 1 calc R .
H20B H 0.2143(2) 0.1870(5) 0.2151(3) 0.092 Uiso 1 calc R .
H20C H 0.1847(2) 0.2269(5) 0.1550(3) 0.092 Uiso 1 calc R .
C61 C 0.2159(2) 0.5275(7) 0.5143(3) 0.082(2) Uani 1 d . .
H61A H 0.2131(2) 0.5307(7) 0.5569(3) 0.124 Uiso 0.50 calc PR .
H61B H 0.2431(2) 0.5111(7) 0.5125(3) 0.124 Uiso 0.50 calc PR .
H61C H 0.1990(2) 0.4681(7) 0.4931(3) 0.124 Uiso 0.50 calc PR .
H61D H 0.2237(2) 0.4759(7) 0.4848(3) 0.124 Uiso 0.50 calc PR .
H61E H 0.1937(2) 0.4955(7) 0.5292(3) 0.124 Uiso 0.50 calc PR .
H61F H 0.2378(2) 0.5385(7) 0.5485(3) 0.124 Uiso 0.50 calc PR .
C82 C 0.0339(2) 0.6952(7) 0.0579(3) 0.087(2) Uani 1 d . .
H82A H 0.0372(2) 0.7761(7) 0.0663(3) 0.131 Uiso 0.50 calc PR .
H82B H 0.0143(2) 0.6838(7) 0.0206(3) 0.131 Uiso 0.50 calc PR .
H82C H 0.0588(2) 0.6628(7) 0.0528(3) 0.131 Uiso 0.50 calc PR .
H82D H 0.0363(2) 0.6390(7) 0.0269(3) 0.131 Uiso 0.50 calc PR .
H82E H 0.0592(2) 0.7313(7) 0.0725(3) 0.131 Uiso 0.50 calc PR .
H82F H 0.0147(2) 0.7523(7) 0.0403(3) 0.131 Uiso 0.50 calc PR .
C32 C 0.0974(3) 1.0011(6) 0.0753(4) 0.101(3) Uani 1 d . .
H32B H 0.0783(3) 0.9633(6) 0.0431(4) 0.122 Uiso 1 calc R .
H32C H 0.0871(3) 1.0764(6) 0.0829(4) 0.122 Uiso 1 calc R .
C62 C 0.1920(2) 0.7280(7) 0.5213(4) 0.094(3) Uani 1 d . .
H62A H 0.1927(2) 0.7013(7) 0.5628(4) 0.141 Uiso 0.50 calc PR .
H62B H 0.1653(2) 0.7508(7) 0.5029(4) 0.141 Uiso 0.50 calc PR .
H62C H 0.2095(2) 0.7927(7) 0.5222(4) 0.141 Uiso 0.50 calc PR .
H62D H 0.1856(2) 0.7952(7) 0.4958(4) 0.141 Uiso 0.50 calc PR .
H62E H 0.2131(2) 0.7458(7) 0.5557(4) 0.141 Uiso 0.50 calc PR .
H62F H 0.1688(2) 0.7038(7) 0.5364(4) 0.141 Uiso 0.50 calc PR .
C81 C 0.0156(3) 0.7030(13) 0.1581(5) 0.148(5) Uani 1 d . .
H81 H 0.0162(3) 0.7820(13) 0.1650(5) 0.177 Uiso 1 calc R .
C80 C 0.0139(2) 0.5264(9) 0.1107(7) 0.156(6) Uani 1 d . .
H80 H 0.0148(2) 0.4775(9) 0.0776(7) 0.188 Uiso 1 calc R .
C31 C 0.1343(2) 1.0119(6) 0.0570(4) 0.092(3) Uani 1 d . .
H31A H 0.1529(2) 1.0474(6) 0.0909(4) 0.110 Uiso 1 calc R .
H31B H 0.1309(2) 1.0647(6) 0.0222(4) 0.110 Uiso 1 calc R .
N1 N 0.1535(2) 0.9029(4) 0.0386(2) 0.070(2) Uani 1 d . .
C21 C 0.1394(3) 0.8835(6) -0.0275(3) 0.099(3) Uani 1 d . .
H21A H 0.1522(3) 0.9391(6) -0.0500(3) 0.119 Uiso 1 calc R .
H21B H 0.1110(3) 0.8990(6) -0.0372(3) 0.119 Uiso 1 calc R .
C11 C 0.1971(2) 0.9106(6) 0.0619(4) 0.085(2) Uani 1 d . .
H11A H 0.2062(2) 0.9856(6) 0.0512(4) 0.102 Uiso 1 calc R .
H11B H 0.2101(2) 0.8532(6) 0.0408(4) 0.102 Uiso 1 calc R .
C22 C 0.1463(2) 0.7642(5) -0.0516(3) 0.064(2) Uani 1 d . .
H22A H 0.1339(2) 0.7598(5) -0.0953(3) 0.076 Uiso 1 calc R .
H22B H 0.1747(2) 0.7525(5) -0.0483(3) 0.076 Uiso 1 calc R .
N22 N 0.13046(14) 0.6718(3) -0.0181(2) 0.0480(11) Uani 1 d . .
H22C H 0.13095(14) 0.6813(3) 0.0209(2) 0.058 Uiso 1 calc R .
C23 C 0.11516(15) 0.5728(4) -0.0447(2) 0.0394(12) Uani 1 d . .
O21 O 0.11019(11) 0.5559(3) -0.10145(15) 0.0465(9) Uani 1 d . .
O11 O 0.27637(12) 0.7601(4) 0.1291(2) 0.0735(13) Uani 1 d . .
O33 O 0.12410(9) 0.5786(2) 0.25807(14) 0.0345(7) Uani 1 d . .
O22 O 0.13375(9) 0.5836(3) 0.09387(14) 0.0360(8) Uani 1 d . .
O23 O 0.11022(10) 0.4375(2) 0.16321(14) 0.0363(8) Uani 1 d . .
O32 O 0.12228(9) 0.7271(2) 0.17432(14) 0.0341(7) Uani 1 d . .
O12 O 0.18931(9) 0.5746(3) 0.20286(15) 0.0392(8) Uani 1 d . .
O80 O 0.0050(2) 0.4893(7) 0.1669(4) 0.058(2) Uani 0.52 d P .
O80A O 0.0082(2) 0.5997(8) 0.1983(4) 0.067(2) Uani 0.48 d P .
O85 O 0.0097(4) 0.0913(24) 0.3718(7) 0.244(12) Uani 0.80(2) d P 1
C85 C 0.0021(6) 0.0403(29) 0.3021(11) 0.286(16) Uani 0.80(2) d P 1
C71 C 0.0441(5) 0.2141(14) 0.3892(8) 0.117(7) Uani 0.53 d P 2
H71A H 0.0545(5) 0.1602(14) 0.4214(8) 0.175 Uiso 0.27 calc PR 2
H71B H 0.0410(5) 0.2879(14) 0.4073(8) 0.175 Uiso 0.27 calc PR 2
H71C H 0.0622(5) 0.2207(14) 0.3612(8) 0.175 Uiso 0.27 calc PR 2
H71D H 0.0506(5) 0.2856(14) 0.3718(8) 0.175 Uiso 0.27 calc PR 2
H71E H 0.0642(5) 0.1579(14) 0.3860(8) 0.175 Uiso 0.27 calc PR 2
H71F H 0.0429(5) 0.2251(14) 0.4321(8) 0.175 Uiso 0.27 calc PR 2
C70A C -0.0127(4) 0.2222(10) 0.3171(7) 0.070(3) Uani 0.53 d P 2
N70A N 0.0107(5) 0.1792(12) 0.3599(8) 0.086(5) Uani 0.53 d P 2
C72 C 0.0022(10) 0.0405(30) 0.4024(17) 0.211(22) Uani 0.53 d P 2
H72A H 0.0248(10) 0.0259(30) 0.4349(17) 0.316 Uiso 0.27 calc PR 2
H72B H -0.0013(10) -0.0226(30) 0.3736(17) 0.316 Uiso 0.27 calc PR 2
H72C H -0.0212(10) 0.0486(30) 0.4199(17) 0.316 Uiso 0.27 calc PR 2
H72D H -0.0233(10) 0.0087(30) 0.3840(17) 0.316 Uiso 0.27 calc PR 2
H72E H 0.0029(10) 0.0572(30) 0.4453(17) 0.316 Uiso 0.27 calc PR 2
H72F H 0.0227(10) -0.0140(30) 0.3991(17) 0.316 Uiso 0.27 calc PR 2
O70A O -0.0043(2) 0.3154(7) 0.2929(4) 0.072(2) Uani 0.53 d P 2
O100 O 0.0122(7) 0.0391(20) 0.4619(11) 0.240(9) Uiso 0.56 d P 3
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 K1 O60 90.47(14) 4_545 . ?
O11 K1 O33 167.73(12) 4_545 . ?
O60 K1 O33 91.62(12) . . ?
O11 K1 O13 78.64(13) 4_545 . ?
O60 K1 O13 114.05(13) . . ?
O33 K1 O13 89.47(10) . . ?
O11 K1 O90 103.00(13) 4_545 . ?
O60 K1 O90 165.06(12) . . ?
O33 K1 O90 76.60(10) . . ?
O13 K1 O90 75.53(11) . . ?
O11 K1 O21 112.24(12) 4_545 6_566 ?
O60 K1 O21 92.00(12) . 6_566 ?
O33 K1 O21 79.78(9) . 6_566 ?
O13 K1 O21 152.19(12) . 6_566 ?
O90 K1 O21 77.04(10) . 6_566 ?
O80 K2 O70A 48.5(2) 2 . ?
O80 K2 O90 139.2(2) 2 . ?
O70A K2 O90 93.9(2) . . ?
O80 K2 O80A 76.9(2) 2 . ?
O70A K2 O80A 92.0(2) . . ?
O90 K2 O80A 127.0(2) . . ?
O80 K2 O70A 80.6(2) 2 2 ?
O70A K2 O70A 41.5(3) . 2 ?
O90 K2 O70A 77.3(2) . 2 ?
O80A K2 O70A 73.2(3) . 2 ?
O80 K2 O33 142.4(2) 2 . ?
O70A K2 O33 168.9(2) . . ?
O90 K2 O33 76.34(9) . . ?
O80A K2 O33 89.7(2) . . ?
O70A K2 O33 129.3(2) 2 . ?
O80 K2 O21 93.8(2) 2 6_566 ?
O70A K2 O21 104.6(2) . 6_566 ?
O90 K2 O21 79.67(10) . 6_566 ?
O80A K2 O21 148.0(2) . 6_566 ?
O70A K2 O21 136.2(2) 2 6_566 ?
O33 K2 O21 79.15(10) . 6_566 ?
O80 K2 O80 86.6(3) 2 . ?
O70A K2 O80 77.3(2) . . ?
O90 K2 O80 101.5(2) . . ?
O80A K2 O80 30.0(2) . . ?
O70A K2 O80 46.1(2) 2 . ?
O33 K2 O80 99.2(2) . . ?
O21 K2 O80 177.7(2) 6_566 . ?
O80 K2 O80A 30.4(2) 2 2 ?
O70A K2 O80A 72.4(3) . 2 ?
O90 K2 O80A 165.7(2) . 2 ?
O80A K2 O80A 51.6(3) . 2 ?
O70A K2 O80A 89.4(2) 2 2 ?
O33 K2 O80A 116.8(2) . 2 ?
O21 K2 O80A 107.4(2) 6_566 2 ?
O80 K2 O80A 71.9(2) . 2 ?
O80 K2 K2 46.5(2) 2 2 ?
O70A K2 K2 45.5(2) . 2 ?
O90 K2 K2 121.96(8) . 2 ?
O80A K2 K2 46.7(2) . 2 ?
O70A K2 K2 44.7(2) 2 2 ?
O33 K2 K2 136.18(7) . 2 ?
O21 K2 K2 139.15(8) 6_566 2 ?
O80 K2 K2 41.71(14) . 2 ?
O80A K2 K2 44.9(2) 2 2 ?
O12 Al1 O23 119.3(2) . . ?
O12 Al1 O32 105.2(2) . . ?
O23 Al1 O32 135.5(2) . . ?
O12 Al1 O22 98.15(15) . . ?
O23 Al1 O22 86.00(14) . . ?
O32 Al1 O22 85.87(14) . . ?
O12 Al1 O33 97.8(2) . . ?
O23 Al1 O33 90.22(14) . . ?
O32 Al1 O33 85.57(14) . . ?
O22 Al1 O33 163.5(2) . . ?
K2 O90 K1 86.52(9) . . ?
O23 C28 C27 125.2(4) . . ?
O23 C28 C29 114.5(4) . . ?
C27 C28 C29 120.3(4) . . ?
C60 O60 K1 127.4(4) . . ?
C29 C24 C25 117.0(4) . . ?
C29 C24 C23 123.3(4) . . ?
C25 C24 C23 119.7(4) . . ?
O22 C29 C24 125.1(4) . . ?
O22 C29 C28 113.8(4) . . ?
C24 C29 C28 121.1(4) . . ?
O32 C39 C34 125.1(4) . . ?
O32 C39 C38 113.7(4) . . ?
C34 C39 C38 121.2(4) . . ?
C60 N60 C61 119.8(5) . . ?
C60 N60 C62 121.4(6) . . ?
C61 N60 C62 118.8(6) . . ?
O12 C19 C14 122.8(5) . . ?
O12 C19 C18 119.2(4) . . ?
C14 C19 C18 118.0(4) . . ?
C18 O13 C20 116.6(4) . . ?
C18 O13 K1 120.8(3) . . ?
C20 O13 K1 117.9(3) . . ?
C17 C18 O13 123.5(5) . . ?
C17 C18 C19 121.4(5) . . ?
O13 C18 C19 115.1(4) . . ?
O33 C38 C37 125.6(4) . . ?
O33 C38 C39 114.9(4) . . ?
C37 C38 C39 119.5(4) . . ?
C19 C14 C15 118.6(5) . . ?
C19 C14 C13 125.2(5) . . ?
C15 C14 C13 116.2(5) . . ?
C25 C26 C27 120.4(4) . . ?
C39 C34 C35 118.2(4) . . ?
C39 C34 C33 121.6(4) . . ?
C35 C34 C33 120.1(4) . . ?
C28 C27 C26 119.3(4) . . ?
C38 C37 C36 119.5(5) . . ?
C35 C36 C37 121.0(5) . . ?
C36 C35 C34 120.5(5) . . ?
C13 N12 C12 121.7(5) . . ?
C15 C16 C17 119.3(5) . . ?
C26 C25 C24 121.7(4) . . ?
C33 N32 C32 124.9(5) . . ?
C80 N80 C81 118.5(9) . . ?
C80 N80 C82 122.7(9) . . ?
C81 N80 C82 118.8(8) . . ?
C16 C15 C14 122.0(5) . . ?
O31 C33 N32 122.6(5) . . ?
O31 C33 C34 121.1(5) . . ?
N32 C33 C34 116.3(4) . . ?
O60 C60 N60 127.0(5) . . ?
C18 C17 C16 120.5(6) . . ?
O11 C13 N12 120.8(5) . . ?
O11 C13 C14 120.0(5) . . ?
N12 C13 C14 119.2(5) . . ?
N12 C12 C11 112.6(5) . . ?
C31 C32 N32 106.8(7) . . ?
N80 C81 O80A 95.0(10) . . ?
N80 C80 O80 113.0(11) . . ?
C32 C31 N1 117.6(6) . . ?
C21 N1 C11 117.9(6) . . ?
C21 N1 C31 108.7(6) . . ?
C11 N1 C31 108.5(5) . . ?
N1 C21 C22 116.5(6) . . ?
N1 C11 C12 114.4(5) . . ?
N22 C22 C21 113.1(5) . . ?
C23 N22 C22 123.8(4) . . ?
O21 C23 N22 122.4(4) . . ?
O21 C23 C24 122.0(4) . . ?
N22 C23 C24 115.6(4) . . ?
C23 O21 K2 148.5(3) . 6_565 ?
C23 O21 K1 125.0(3) . 6_565 ?
K2 O21 K1 84.94(9) 6_565 6_565 ?
C13 O11 K1 134.7(4) . 4 ?
C38 O33 Al1 111.3(3) . . ?
C38 O33 K1 127.3(3) . . ?
Al1 O33 K1 105.97(13) . . ?
C38 O33 K2 102.0(2) . . ?
Al1 O33 K2 121.25(15) . . ?
K1 O33 K2 88.49(9) . . ?
C29 O22 Al1 112.7(3) . . ?
C28 O23 Al1 112.8(3) . . ?
C39 O32 Al1 113.5(3) . . ?
C19 O12 Al1 140.7(3) . . ?
C80 O80 O80A 98.0(7) . . ?
C80 O80 K2 138.5(6) . 2 ?
O80A O80 K2 84.2(5) . 2 ?
C80 O80 K2 128.5(6) . . ?
O80A O80 K2 72.2(5) . . ?
K2 O80 K2 91.8(2) 2 . ?
O80 O80A C81 114.8(8) . . ?
O80 O80A K2 77.8(5) . . ?
C81 O80A K2 133.8(6) . . ?
O80 O80A K2 65.4(4) . 2 ?
C81 O80A K2 137.8(6) . 2 ?
K2 O80A K2 88.3(2) . 2 ?
N70A C70A O70A 120.5(14) . . ?
C70A N70A C71 130.9(15) . . ?
C70A N70A C72 125.6(19) . . ?
C71 N70A C72 103.4(15) . . ?
C70A O70A K2 143.4(8) . . ?
C70A O70A K2 126.8(8) . 2 ?
K2 O70A K2 89.8(2) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O11 2.636(4) 4_545 ?
K1 O60 2.671(4) . ?
K1 O33 2.697(3) . ?
K1 O13 2.803(4) . ?
K1 O90 2.847(4) . ?
K1 O21 2.878(3) 6_566 ?
K2 O80 2.606(7) 2 ?
K2 O70A 2.753(8) . ?
K2 O90 2.756(3) . ?
K2 O80A 2.766(8) . ?
K2 O70A 2.794(8) 2 ?
K2 O33 2.806(3) . ?
K2 O21 2.809(4) 6_566 ?
K2 O80 2.840(8) . ?
K2 O80A 2.853(8) 2 ?
K2 K2 3.915(2) 2 ?
Al1 O12 1.776(3) . ?
Al1 O23 1.832(3) . ?
Al1 O32 1.835(3) . ?
Al1 O22 1.862(3) . ?
Al1 O33 1.868(3) . ?
C28 O23 1.355(5) . ?
C28 C27 1.374(6) . ?
C28 C29 1.414(6) . ?
O60 C60 1.222(6) . ?
C24 C29 1.394(6) . ?
C24 C25 1.424(7) . ?
C24 C23 1.496(6) . ?
C29 O22 1.341(5) . ?
C39 O32 1.345(5) . ?
C39 C34 1.396(6) . ?
C39 C38 1.406(6) . ?
N60 C60 1.318(7) . ?
N60 C61 1.440(8) . ?
N60 C62 1.446(7) . ?
C19 O12 1.340(5) . ?
C19 C14 1.412(7) . ?
C19 C18 1.411(7) . ?
O13 C18 1.383(6) . ?
O13 C20 1.437(7) . ?
C18 C17 1.374(7) . ?
C38 O33 1.352(5) . ?
C38 C37 1.380(6) . ?
O31 C33 1.250(6) . ?
C14 C15 1.412(7) . ?
C14 C13 1.508(8) . ?
C26 C25 1.368(7) . ?
C26 C27 1.407(7) . ?
C34 C35 1.408(7) . ?
C34 C33 1.495(7) . ?
C37 C36 1.406(7) . ?
C36 C35 1.371(7) . ?
N12 C13 1.336(7) . ?
N12 C12 1.470(7) . ?
C16 C15 1.363(8) . ?
C16 C17 1.385(8) . ?
N32 C33 1.323(7) . ?
N32 C32 1.445(8) . ?
N80 C80 1.331(10) . ?
N80 C81 1.342(11) . ?
N80 C82 1.455(8) . ?
C13 O11 1.248(6) . ?
C12 C11 1.553(10) . ?
C32 C31 1.405(10) . ?
C81 O80A 1.542(14) . ?
C80 O80 1.397(13) . ?
C31 N1 1.519(9) . ?
N1 C21 1.455(9) . ?
N1 C11 1.480(9) . ?
C21 C22 1.520(9) . ?
C22 N22 1.467(6) . ?
N22 C23 1.348(6) . ?
C23 O21 1.241(6) . ?
O21 K2 2.809(4) 6_565 ?
O21 K1 2.878(3) 6_565 ?
O11 K1 2.636(4) 4 ?
O80 O80A 1.452(12) . ?
O80 K2 2.606(7) 2 ?
O80A K2 2.853(8) 2 ?
O85 C85 1.62(3) . ?
C71 N70A 1.26(2) . ?
C70A N70A 1.22(2) . ?
C70A O70A 1.266(13) . ?
N70A C72 1.91(4) . ?
O70A K2 2.794(8) 2 ?
