#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:07:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180004 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/98/7029862.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_7029862
loop_
_publ_author_name
'Cheng, Lin'
'Zhao, Jun-Wei'
'Yang, Guo-Yu'
_publ_section_title
;
 Two Cu-complex directed aluminoborates: from 2D layers to 3D frameworks.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7324
_journal_page_last               7330
_journal_paper_doi               10.1039/c4dt00511b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H70 Al2 B20 Cu3 N12 O41'
_chemical_formula_weight         1571.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                104.736(2)
_cell_angle_beta                 93.845(2)
_cell_angle_gamma                104.8400(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6029(18)
_cell_length_b                   18.439(4)
_cell_length_c                   18.741(3)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.1990
_cell_volume                     3071.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         10497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1319P)²+4.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                7941
_reflns_number_total             10497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00511b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029862.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029862
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
Cu1 Cu 0.70035(7) 0.29116(4) 0.34239(4) 0.0231(2) Uani 1 1 d .
Cu2 Cu 0.0000 0.5000 0.0000 0.0169(2) Uani 1 2 d S
Cu3 Cu 0.0000 0.0000 1.0000 0.0202(3) Uani 1 2 d S
Cu4 Cu -0.04146(10) 0.17871(6) 0.67974(5) 0.0454(3) Uani 1 1 d .
Al1 Al 0.11490(15) 0.23201(9) 0.41557(8) 0.0095(3) Uani 1 1 d .
Al2 Al 0.15414(15) 0.25948(8) 0.94434(8) 0.0091(3) Uani 1 1 d .
O1 O 0.1859(4) 0.1560(2) 0.4193(2) 0.0201(9) Uani 1 1 d .
O2 O 0.2318(4) 0.0542(2) 0.3274(2) 0.0208(9) Uani 1 1 d .
O3 O 0.2700(4) -0.0325(2) 0.2226(2) 0.0246(9) Uani 1 1 d .
H3F H 0.3341 -0.0496 0.2039 0.030 Uiso 1 1 d R
O4 O 0.4732(4) 0.0465(2) 0.3139(2) 0.0161(8) Uani 1 1 d .
O5 O 0.4295(4) 0.1500(2) 0.4109(2) 0.0190(8) Uani 1 1 d .
O6 O 0.5514(4) 0.0612(2) 0.4422(2) 0.0167(8) Uani 1 1 d .
O7 O 0.6702(4) 0.1570(2) 0.3806(2) 0.0146(8) Uani 1 1 d .
O8 O 0.6926(5) 0.0496(3) 0.5461(3) 0.0480(15) Uani 1 1 d .
H8D H 0.6166 0.0170 0.5465 0.058 Uiso 1 1 d R
O9 O 0.8038(4) 0.1290(3) 0.4767(2) 0.0259(10) Uani 1 1 d .
O10 O 0.9259(4) 0.2031(2) 0.4022(2) 0.0241(9) Uani 1 1 d .
O11 O 0.1726(5) 0.3077(3) 0.4957(2) 0.0330(11) Uani 1 1 d .
O12 O 0.1014(5) 0.4092(3) 0.5735(2) 0.0291(10) Uani 1 1 d .
O13 O -0.0028(5) 0.4986(3) 0.6450(2) 0.0303(11) Uani 1 1 d .
H13A H -0.0292 0.5099 0.6861 0.036 Uiso 1 1 d R
O14 O 0.0898(4) 0.4150(2) 0.7008(2) 0.0174(8) Uani 1 1 d .
O15 O 0.1949(4) 0.3226(2) 0.6250(2) 0.0191(8) Uani 1 1 d .
O16 O 0.3358(4) 0.4158(2) 0.7359(2) 0.0173(8) Uani 1 1 d .
O17 O 0.1347(4) 0.3093(2) 0.7436(2) 0.0164(8) Uani 1 1 d .
O18 O 0.1278(4) 0.2739(2) 0.8562(2) 0.0159(8) Uani 1 1 d .
O19 O 0.3406(4) 0.3611(2) 0.8381(2) 0.0245(9) Uani 1 1 d .
O20 O 0.5504(4) 0.4501(3) 0.8232(2) 0.0311(11) Uani 1 1 d .
H20A H 0.5775 0.4821 0.7999 0.037 Uiso 1 1 d R
O21 O 0.3129(4) 0.2355(2) 0.9633(2) 0.0147(8) Uani 1 1 d .
O22 O 0.3324(4) 0.1389(2) 0.8564(2) 0.0229(9) Uani 1 1 d .
O23 O 0.3567(5) 0.0479(3) 0.7484(2) 0.0372(12) Uani 1 1 d .
H23A H 0.4104 0.0212 0.7325 0.045 Uiso 1 1 d R
O24 O 0.5248(4) 0.1945(2) 0.9594(2) 0.0137(8) Uani 1 1 d .
O25 O 0.5490(4) 0.0984(2) 0.8498(2) 0.0185(8) Uani 1 1 d .
O26 O 0.5880(4) 0.0806(2) 0.9704(2) 0.0193(9) Uani 1 1 d .
O27 O 0.7611(4) 0.1811(2) 0.9340(2) 0.0120(7) Uani 1 1 d .
O28 O 0.6769(5) -0.0079(3) 1.0217(3) 0.0354(11) Uiso 1 1 d .
H28A H 0.5898 -0.0269 1.0218 0.043 Uiso 1 1 d R
O29 O -0.1629(4) 0.0868(2) 0.9816(2) 0.0243(9) Uani 1 1 d .
O30 O 0.0105(4) 0.1817(2) 0.9478(2) 0.0188(9) Uani 1 1 d .
O31 O 0.0063(5) 0.5380(2) 0.1750(2) 0.0248(10) Uani 1 1 d .
H31A H -0.0205 0.5484 0.2161 0.030 Uiso 1 1 d R
O32 O 0.0906(4) 0.4434(2) 0.0965(2) 0.0172(8) Uani 1 1 d .
O33 O 0.1497(4) 0.3439(2) 0.0103(2) 0.0177(8) Uani 1 1 d .
O34 O 0.1016(4) 0.4513(2) 0.22590(19) 0.0151(8) Uani 1 1 d .
O35 O 0.1823(4) 0.3523(2) 0.1401(2) 0.0159(8) Uani 1 1 d .
O36 O 0.1337(4) 0.3410(2) 0.2613(2) 0.0161(8) Uani 1 1 d .
O37 O 0.3424(4) 0.4409(2) 0.2486(2) 0.0168(8) Uani 1 1 d .
O38 O 0.5732(4) 0.4524(3) 0.3125(3) 0.0312(11) Uani 1 1 d .
H38A H 0.5965 0.4913 0.2975 0.037 Uiso 1 1 d R
O39 O 0.3699(4) 0.3550(2) 0.3193(2) 0.0226(9) Uani 1 1 d .
O40 O 0.1680(4) 0.2636(2) 0.3402(2) 0.0189(8) Uani 1 1 d .
N1 N -0.0535(5) -0.0073(3) 1.0994(3) 0.0232(11) Uani 1 1 d .
H1C H -0.1506 -0.0173 1.0979 0.028 Uiso 1 1 d R
H1D H -0.0272 -0.0471 1.1105 0.028 Uiso 1 1 d R
N2 N 0.1370(5) 0.1045(3) 1.0577(3) 0.0235(11) Uani 1 1 d .
H2C H 0.2295 0.1021 1.0586 0.028 Uiso 1 1 d R
H2D H 0.1277 0.1413 1.0355 0.028 Uiso 1 1 d R
N3 N -0.1516(7) 0.1955(4) 0.7679(4) 0.0549(19) Uani 1 1 d .
H3D H -0.2062 0.1495 0.7720 0.066 Uiso 1 1 d R
H3E H -0.0898 0.2204 0.8105 0.066 Uiso 1 1 d R
N4 N -0.1558(7) 0.2419(4) 0.6407(3) 0.0428(15) Uani 1 1 d .
H4D H -0.0986 0.2906 0.6461 0.051 Uiso 1 1 d R
H4E H -0.1893 0.2193 0.5919 0.051 Uiso 1 1 d R
N5 N 0.0401(8) 0.0953(5) 0.7065(5) 0.079(3) Uani 1 1 d .
H5B H 0.1188 0.1179 0.7416 0.095 Uiso 1 1 d R
H5C H -0.0273 0.0634 0.7242 0.095 Uiso 1 1 d R
N6 N 0.0613(6) 0.1570(3) 0.5925(4) 0.0405(15) Uani 1 1 d .
H6D H -0.0045 0.1335 0.5512 0.049 Uiso 1 1 d R
H6E H 0.1159 0.2025 0.5874 0.049 Uiso 1 1 d R
N7 N 0.8589(6) 0.3740(3) 0.4168(3) 0.0309(13) Uani 1 1 d .
H7C H 0.9157 0.3519 0.4391 0.037 Uiso 1 1 d R
H7D H 0.9147 0.4057 0.3939 0.037 Uiso 1 1 d R
N8 N 0.5714(5) 0.3168(3) 0.4180(3) 0.0243(11) Uani 1 1 d .
H8B H 0.5110 0.3409 0.4012 0.029 Uiso 1 1 d R
H8C H 0.5169 0.2724 0.4253 0.029 Uiso 1 1 d R
N9 N 0.8305(5) 0.2565(3) 0.2697(3) 0.0291(12) Uani 1 1 d .
H9D H 0.9040 0.2979 0.2694 0.035 Uiso 1 1 d R
H9E H 0.8690 0.2219 0.2840 0.035 Uiso 1 1 d R
N10 N 0.5390(5) 0.2243(3) 0.2592(3) 0.0231(11) Uani 1 1 d .
H10D H 0.4677 0.1954 0.2775 0.028 Uiso 1 1 d R
H10E H 0.5013 0.2549 0.2379 0.028 Uiso 1 1 d R
N11 N 0.1896(5) 0.4958(3) -0.0385(3) 0.0197(10) Uani 1 1 d .
H11D H 0.2182 0.4568 -0.0271 0.024 Uiso 1 1 d R
H11E H 0.1766 0.4857 -0.0884 0.024 Uiso 1 1 d R
N12 N 0.1108(5) 0.6101(3) 0.0556(3) 0.0199(10) Uani 1 1 d .
H12B H 0.0608 0.6431 0.0476 0.024 Uiso 1 1 d R
H12C H 0.1233 0.6151 0.1048 0.024 Uiso 1 1 d R
C1 C 0.0173(13) 0.0645(6) 1.1562(5) 0.086(4) Uani 1 1 d .
H1B H 0.0978 0.0470 1.1741 0.104 Uiso 1 1 calc R
C2 C 0.1017(12) 0.1250(5) 1.1346(5) 0.075(3) Uani 1 1 d .
H2A H 0.1922 0.1472 1.1687 0.090 Uiso 1 1 calc R
H2B H 0.0521 0.1653 1.1395 0.090 Uiso 1 1 calc R
C3 C -0.0421(8) 0.0794(4) 1.2271(4) 0.0380(17) Uani 1 1 d .
H3A H 0.0163 0.1283 1.2602 0.057 Uiso 1 1 calc R
H3B H -0.0411 0.0380 1.2494 0.057 Uiso 1 1 calc R
H3C H -0.1403 0.0816 1.2180 0.057 Uiso 1 1 calc R
C4 C -0.3598(17) 0.2969(9) 0.6690(8) 0.118(6) Uani 1 1 d .
H4A H -0.4398 0.2953 0.6973 0.177 Uiso 1 1 calc R
H4B H -0.3961 0.2813 0.6168 0.177 Uiso 1 1 calc R
H4C H -0.2959 0.3492 0.6827 0.177 Uiso 1 1 calc R
C5 C -0.2816(17) 0.2447(9) 0.6844(9) 0.113(5) Uiso 1 1 d .
H5A H -0.3509 0.1931 0.6621 0.135 Uiso 1 1 calc R
C6 C -0.2420(16) 0.2427(10) 0.7527(7) 0.121(6) Uani 1 1 d .
H6B H -0.3309 0.2271 0.7736 0.145 Uiso 1 1 calc R
H6C H -0.1927 0.2962 0.7813 0.145 Uiso 1 1 calc R
C7 C 0.0809(11) 0.0498(6) 0.6360(8) 0.079(3) Uani 1 1 d .
H7A H 0.1437 0.0194 0.6478 0.095 Uiso 1 1 calc R
H7B H -0.0056 0.0142 0.6035 0.095 Uiso 1 1 calc R
C8 C 0.1566(11) 0.1063(7) 0.5997(10) 0.108(5) Uani 1 1 d .
H8A H 0.1510 0.0747 0.5484 0.129 Uiso 1 1 calc R
C9 C 0.3033(15) 0.1433(9) 0.6207(8) 0.114(5) Uiso 1 1 d .
H9A H 0.3362 0.1760 0.5892 0.171 Uiso 1 1 calc R
H9B H 0.3559 0.1050 0.6161 0.171 Uiso 1 1 calc R
H9C H 0.3199 0.1748 0.6716 0.171 Uiso 1 1 calc R
C10 C 0.7887(9) 0.4189(5) 0.4723(5) 0.065(3) Uani 1 1 d .
H10B H 0.8568 0.4451 0.5178 0.078 Uiso 1 1 calc R
H10C H 0.7621 0.4586 0.4535 0.078 Uiso 1 1 calc R
C11 C 0.5693(9) 0.4103(5) 0.5395(4) 0.053(2) Uani 1 1 d .
H11A H 0.6315 0.4453 0.5836 0.079 Uiso 1 1 calc R
H11B H 0.4941 0.3729 0.5531 0.079 Uiso 1 1 calc R
H11C H 0.5260 0.4397 0.5136 0.079 Uiso 1 1 calc R
C12 C 0.6581(8) 0.3679(5) 0.4890(5) 0.057(2) Uani 1 1 d .
H12A H 0.6910 0.3342 0.5150 0.068 Uiso 1 1 calc R
C13 C 0.7470(9) 0.2829(5) 0.1559(5) 0.054(2) Uani 1 1 d .
H13B H 0.8415 0.3017 0.1424 0.081 Uiso 1 1 calc R
H13C H 0.7225 0.3253 0.1891 0.081 Uiso 1 1 calc R
H13D H 0.6761 0.2615 0.1119 0.081 Uiso 1 1 calc R
C14 C 0.5978(7) 0.1724(4) 0.2028(4) 0.0333(15) Uani 1 1 d .
H14A H 0.5341 0.1540 0.1556 0.040 Uiso 1 1 calc R
H14B H 0.6053 0.1274 0.2189 0.040 Uiso 1 1 calc R
C15 C 0.7485(7) 0.2202(4) 0.1942(4) 0.0315(15) Uani 1 1 d .
H15A H 0.7979 0.1844 0.1657 0.038 Uiso 1 1 calc R
C16 C 0.2510(11) 0.6290(6) 0.0297(6) 0.068(3) Uiso 1 1 d .
H16A H 0.2460 0.6612 -0.0034 0.082 Uiso 1 1 calc R
H16B H 0.3224 0.6609 0.0726 0.082 Uiso 1 1 calc R
C17 C 0.3027(8) 0.5697(5) -0.0061(6) 0.076(4) Uani 1 1 d .
H17A H 0.3354 0.5569 0.0386 0.091 Uiso 1 1 calc R
C18 C 0.4390(8) 0.5794(4) -0.0351(5) 0.050(2) Uani 1 1 d .
H18A H 0.5098 0.6246 -0.0028 0.075 Uiso 1 1 calc R
H18B H 0.4264 0.5862 -0.0840 0.075 Uiso 1 1 calc R
H18C H 0.4719 0.5339 -0.0379 0.075 Uiso 1 1 calc R
B1 B 0.5306(6) 0.1035(4) 0.3866(4) 0.0150(12) Uani 1 1 d .
B2 B 0.3284(7) 0.0226(4) 0.2885(4) 0.0178(13) Uani 1 1 d .
B3 B 0.2819(7) 0.1210(4) 0.3882(4) 0.0171(13) Uani 1 1 d .
B4 B 0.8014(7) 0.1634(4) 0.4184(4) 0.0170(13) Uani 1 1 d .
B5 B 0.6785(7) 0.0777(4) 0.4866(4) 0.0236(15) Uani 1 1 d .
B6 B 0.1906(6) 0.3643(4) 0.7013(3) 0.0154(13) Uani 1 1 d .
B7 B 0.0653(8) 0.4418(4) 0.6410(4) 0.0232(15) Uani 1 1 d .
B8 B 0.1587(7) 0.3450(4) 0.5636(4) 0.0210(14) Uani 1 1 d .
B9 B 0.4089(7) 0.4095(4) 0.7973(4) 0.0200(14) Uani 1 1 d .
B10 B 0.1983(6) 0.3145(3) 0.8131(3) 0.0140(12) Uani 1 1 d .
B11 B 0.6074(6) 0.1416(3) 0.9296(3) 0.0114(12) Uani 1 1 d .
B12 B 0.3912(6) 0.1904(3) 0.9274(4) 0.0150(12) Uani 1 1 d .
B13 B 0.4156(7) 0.0949(4) 0.8179(4) 0.0194(14) Uani 1 1 d .
B14 B -0.1293(6) 0.1525(4) 0.9541(3) 0.0154(13) Uani 1 1 d .
B15 B 0.6960(7) 0.0538(4) 0.9910(4) 0.0221(15) Uani 1 1 d .
B16 B 0.1888(6) 0.3949(4) 0.2188(3) 0.0156(13) Uani 1 1 d .
B17 B 0.0678(7) 0.4776(4) 0.1681(3) 0.0164(13) Uani 1 1 d .
B18 B 0.1437(6) 0.3776(3) 0.0825(3) 0.0125(12) Uani 1 1 d .
B19 B 0.2201(6) 0.3196(4) 0.3078(3) 0.0142(12) Uani 1 1 d .
B20 B 0.4285(7) 0.4178(4) 0.2925(4) 0.0197(14) Uani 1 1 d .
O1W O 0.3969(5) 0.2712(3) 0.1315(2) 0.0332(11) Uani 1 1 d .
H1 H 0.3326 0.2957 0.1342 0.040 Uiso 1 1 d R
H2 H 0.3538 0.2268 0.1014 0.040 Uiso 1 1 d 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
N8 Cu1 N9 174.5(2) . .
N8 Cu1 N7 84.7(2) . .
N9 Cu1 N7 96.2(2) . .
N8 Cu1 N10 96.1(2) . .
N9 Cu1 N10 84.0(2) . .
N7 Cu1 N10 169.3(2) . .
N8 Cu1 O7 86.28(17) . .
N9 Cu1 O7 88.29(18) . .
N7 Cu1 O7 107.04(18) . .
N10 Cu1 O7 83.71(16) . .
N12 Cu2 N12 180.000(1) . 2_565
N12 Cu2 N11 96.01(19) . 2_565
N12 Cu2 N11 83.99(19) 2_565 2_565
N12 Cu2 N11 83.99(19) . .
N12 Cu2 N11 96.01(19) 2_565 .
N11 Cu2 N11 180.0(3) 2_565 .
N12 Cu2 O32 86.32(16) . 2_565
N12 Cu2 O32 93.68(16) 2_565 2_565
N11 Cu2 O32 84.01(16) 2_565 2_565
N11 Cu2 O32 95.99(16) . 2_565
N12 Cu2 O32 93.68(16) . .
N12 Cu2 O32 86.32(16) 2_565 .
N11 Cu2 O32 95.99(16) 2_565 .
N11 Cu2 O32 84.01(16) . .
O32 Cu2 O32 180.00(13) 2_565 .
N1 Cu3 N1 180.000(2) 2_557 .
N1 Cu3 N2 95.3(2) 2_557 .
N1 Cu3 N2 84.7(2) . .
N1 Cu3 N2 84.7(2) 2_557 2_557
N1 Cu3 N2 95.3(2) . 2_557
N2 Cu3 N2 180.0(2) . 2_557
N1 Cu3 O29 84.57(16) 2_557 .
N1 Cu3 O29 95.43(16) . .
N2 Cu3 O29 81.59(17) . .
N2 Cu3 O29 98.41(17) 2_557 .
N1 Cu3 O29 95.43(16) 2_557 2_557
N1 Cu3 O29 84.57(16) . 2_557
N2 Cu3 O29 98.41(17) . 2_557
N2 Cu3 O29 81.59(17) 2_557 2_557
O29 Cu3 O29 180.000(2) . 2_557
N6 Cu4 N4 96.0(2) . .
N6 Cu4 N3 177.3(3) . .
N4 Cu4 N3 85.1(3) . .
N6 Cu4 N5 82.9(3) . .
N4 Cu4 N5 168.1(3) . .
N3 Cu4 N5 95.5(4) . .
N6 Cu4 O17 95.29(19) . .
N4 Cu4 O17 84.2(2) . .
N3 Cu4 O17 87.3(2) . .
N5 Cu4 O17 107.7(2) . .
O11 Al1 O40 110.1(2) . .
O11 Al1 O1 111.4(2) . .
O40 Al1 O1 108.5(2) . .
O11 Al1 O10 107.9(2) . 1_455
O40 Al1 O10 106.7(2) . 1_455
O1 Al1 O10 112.1(2) . 1_455
O21 Al2 O30 107.00(18) . .
O21 Al2 O33 110.49(19) . 1_556
O30 Al2 O33 109.8(2) . 1_556
O21 Al2 O18 114.49(19) . .
O30 Al2 O18 107.20(19) . .
O33 Al2 O18 107.79(19) 1_556 .
B3 O1 Al1 139.8(4) . .
B2 O2 B3 120.5(5) . .
B2 O4 B1 120.8(4) . .
B3 O5 B1 122.0(4) . .
B5 O6 B1 123.0(5) . .
B4 O7 B1 124.4(4) . .
B4 O7 Cu1 106.2(3) . .
B1 O7 Cu1 125.3(3) . .
B5 O9 B4 120.0(5) . .
B4 O10 Al1 149.5(4) . 1_655
B8 O11 Al1 152.4(5) . .
B7 O12 B8 120.4(5) . .
B7 O14 B6 121.5(4) . .
B8 O15 B6 124.8(4) . .
B9 O16 B6 123.2(4) . .
B10 O17 B6 123.7(4) . .
B10 O17 Cu4 113.7(3) . .
B6 O17 Cu4 120.5(3) . .
B10 O18 Al2 140.0(4) . .
B9 O19 B10 119.8(5) . .
B12 O21 Al2 138.1(4) . .
B13 O22 B12 119.2(4) . .
B12 O24 B11 124.0(4) . .
B13 O25 B11 122.7(4) . .
B15 O26 B11 123.2(4) . .
B14 O27 B11 123.7(4) 1_655 .
B15 O29 B14 120.4(4) 1_455 .
B15 O29 Cu3 110.7(3) 1_455 .
B14 O29 Cu3 128.2(3) . .
B14 O30 Al2 150.3(4) . .
B17 O32 B18 120.0(4) . .
B17 O32 Cu2 113.5(3) . .
B18 O32 Cu2 126.1(3) . .
B18 O33 Al2 146.3(4) . 1_554
B17 O34 B16 121.3(4) . .
B18 O35 B16 123.8(4) . .
B19 O36 B16 123.7(4) . .
B20 O37 B16 122.4(5) . .
B20 O39 B19 121.1(4) . .
B19 O40 Al1 152.4(4) . .
C1 N1 Cu3 110.7(5) . .
C2 N2 Cu3 108.9(4) . .
C6 N3 Cu4 104.9(6) . .
C5 N4 Cu4 107.7(7) . .
C7 N5 Cu4 107.1(5) . .
C8 N6 Cu4 112.0(7) . .
C10 N7 Cu1 107.5(4) . .
C12 N8 Cu1 110.6(4) . .
C15 N9 Cu1 110.7(4) . .
C14 N10 Cu1 109.4(4) . .
C17 N11 Cu2 111.2(4) . .
C16 N12 Cu2 108.9(5) . .
C2 C1 N1 117.8(7) . .
C2 C1 C3 120.6(8) . .
N1 C1 C3 118.1(7) . .
C1 C2 N2 115.6(7) . .
C6 C5 C4 123.1(15) . .
C6 C5 N4 108.9(12) . .
C4 C5 N4 113.1(12) . .
C5 C6 N3 122.6(13) . .
C8 C7 N5 107.1(10) . .
C9 C8 C7 120.7(12) . .
C9 C8 N6 116.4(10) . .
C7 C8 N6 107.1(9) . .
C12 C10 N7 111.2(7) . .
C10 C12 N8 108.2(7) . .
C10 C12 C11 114.9(8) . .
N8 C12 C11 112.5(6) . .
N10 C14 C15 107.4(5) . .
N9 C15 C13 109.4(6) . .
N9 C15 C14 106.9(5) . .
C13 C15 C14 114.7(6) . .
C17 C16 N12 118.8(8) . .
C16 C17 C18 125.0(8) . .
C16 C17 N11 113.7(7) . .
C18 C17 N11 117.8(6) . .
O4 B1 O5 111.2(4) . .
O4 B1 O7 108.7(4) . .
O5 B1 O7 108.6(4) . .
O4 B1 O6 108.9(4) . .
O5 B1 O6 108.8(5) . .
O7 B1 O6 110.8(4) . .
O4 B2 O3 122.7(5) . .
O4 B2 O2 121.6(5) . .
O3 B2 O2 115.7(5) . .
O1 B3 O5 122.9(5) . .
O1 B3 O2 119.0(5) . .
O5 B3 O2 117.9(5) . .
O10 B4 O7 121.7(5) . .
O10 B4 O9 119.6(5) . .
O7 B4 O9 118.7(5) . .
O6 B5 O8 123.5(6) . .
O6 B5 O9 121.5(5) . .
O8 B5 O9 114.9(5) . .
O15 B6 O17 110.4(5) . .
O15 B6 O16 110.1(5) . .
O17 B6 O16 111.4(4) . .
O15 B6 O14 108.7(4) . .
O17 B6 O14 108.5(4) . .
O16 B6 O14 107.8(4) . .
O13 B7 O12 117.5(5) . .
O13 B7 O14 121.7(5) . .
O12 B7 O14 120.8(5) . .
O11 B8 O15 122.5(6) . .
O11 B8 O12 118.9(6) . .
O15 B8 O12 118.6(5) . .
O16 B9 O20 122.8(5) . .
O16 B9 O19 120.8(5) . .
O20 B9 O19 116.3(5) . .
O18 B10 O17 121.4(5) . .
O18 B10 O19 119.6(5) . .
O17 B10 O19 119.0(5) . .
O24 B11 O27 112.8(4) . .
O24 B11 O26 108.6(4) . .
O27 B11 O26 110.6(4) . .
O24 B11 O25 110.7(4) . .
O27 B11 O25 108.2(4) . .
O26 B11 O25 105.7(4) . .
O21 B12 O24 120.5(5) . .
O21 B12 O22 119.1(5) . .
O24 B12 O22 120.4(5) . .
O25 B13 O23 122.0(5) . .
O25 B13 O22 120.6(5) . .
O23 B13 O22 117.3(5) . .
O30 B14 O27 124.3(5) . 1_455
O30 B14 O29 116.5(5) . .
O27 B14 O29 119.1(5) 1_455 .
O26 B15 O28 123.8(5) . .
O26 B15 O29 120.8(5) . 1_655
O28 B15 O29 115.4(5) . 1_655
O36 B16 O35 110.5(5) . .
O36 B16 O34 108.6(4) . .
O35 B16 O34 110.9(4) . .
O36 B16 O37 111.1(4) . .
O35 B16 O37 108.5(4) . .
O34 B16 O37 107.1(4) . .
O34 B17 O31 123.1(5) . .
O34 B17 O32 121.4(5) . .
O31 B17 O32 115.5(5) . .
O35 B18 O33 125.1(5) . .
O35 B18 O32 119.0(5) . .
O33 B18 O32 115.9(5) . .
O40 B19 O36 122.5(5) . .
O40 B19 O39 118.8(5) . .
O36 B19 O39 118.6(5) . .
O37 B20 O38 123.8(6) . .
O37 B20 O39 119.8(5) . .
O38 B20 O39 116.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 1.990(5) .
Cu1 N9 2.005(5) .
Cu1 N7 2.009(5) .
Cu1 N10 2.018(5) .
Cu1 O7 2.699(4) .
Cu2 N12 2.002(5) .
Cu2 N12 2.002(5) 2_565
Cu2 N11 2.015(4) 2_565
Cu2 N11 2.015(4) .
Cu2 O32 2.516(4) 2_565
Cu2 O32 2.516(4) .
Cu3 N1 1.993(5) 2_557
Cu3 N1 1.993(5) .
Cu3 N2 2.015(5) .
Cu3 N2 2.015(5) 2_557
Cu3 O29 2.573(4) .
Cu3 O29 2.573(4) 2_557
Cu4 N6 1.973(7) .
Cu4 N4 2.020(6) .
Cu4 N3 2.022(7) .
Cu4 N5 2.046(7) .
Cu4 O17 2.504(4) .
Al1 O11 1.714(4) .
Al1 O40 1.721(4) .
Al1 O1 1.723(4) .
Al1 O10 1.737(4) 1_455
Al2 O21 1.732(4) .
Al2 O30 1.735(4) .
Al2 O33 1.736(4) 1_556
Al2 O18 1.750(4) .
O1 B3 1.338(7) .
O2 B2 1.373(7) .
O2 B3 1.398(8) .
O3 B2 1.359(8) .
O4 B2 1.358(7) .
O4 B1 1.462(7) .
O5 B3 1.375(7) .
O5 B1 1.474(7) .
O6 B5 1.349(8) .
O6 B1 1.482(7) .
O7 B4 1.365(7) .
O7 B1 1.477(7) .
O8 B5 1.358(8) .
O9 B5 1.383(8) .
O9 B4 1.398(8) .
O10 B4 1.331(7) .
O10 Al1 1.737(4) 1_655
O11 B8 1.316(8) .
O12 B7 1.364(8) .
O12 B8 1.404(8) .
O13 B7 1.359(8) .
O14 B7 1.365(8) .
O14 B6 1.509(7) .
O15 B8 1.370(8) .
O15 B6 1.451(7) .
O16 B9 1.354(8) .
O16 B6 1.467(7) .
O17 B10 1.371(7) .
O17 B6 1.460(7) .
O18 B10 1.339(7) .
O19 B9 1.387(7) .
O19 B10 1.391(7) .
O20 B9 1.359(8) .
O21 B12 1.347(7) .
O22 B13 1.388(7) .
O22 B12 1.406(7) .
O23 B13 1.358(8) .
O24 B12 1.354(7) .
O24 B11 1.439(6) .
O25 B13 1.356(7) .
O25 B11 1.496(7) .
O26 B15 1.333(7) .
O26 B11 1.494(7) .
O27 B14 1.364(7) 1_655
O27 B11 1.456(6) .
O28 B15 1.378(8) .
O29 B15 1.379(7) 1_455
O29 B14 1.406(7) .
O30 B14 1.338(7) .
O31 B17 1.371(7) .
O32 B17 1.388(7) .
O32 B18 1.406(6) .
O33 B18 1.349(7) .
O33 Al2 1.736(4) 1_554
O34 B17 1.347(7) .
O34 B16 1.480(7) .
O35 B18 1.346(7) .
O35 B16 1.472(7) .
O36 B19 1.361(7) .
O36 B16 1.447(7) .
O37 B20 1.344(7) .
O37 B16 1.488(7) .
O38 B20 1.354(8) .
O39 B20 1.383(8) .
O39 B19 1.396(7) .
O40 B19 1.332(7) .
N1 C1 1.440(9) .
N2 C2 1.480(10) .
N3 C6 1.441(18) .
N4 C5 1.509(15) .
N5 C7 1.509(14) .
N6 C8 1.489(11) .
N7 C10 1.471(10) .
N8 C12 1.470(9) .
N9 C15 1.473(8) .
N10 C14 1.481(8) .
N11 C17 1.461(9) .
N12 C16 1.450(11) .
C1 C2 1.370(12) .
C1 C3 1.470(10) .
C4 C5 1.434(18) .
C5 C6 1.322(18) .
C7 C8 1.454(14) .
C8 C9 1.379(17) .
C10 C12 1.467(12) .
C11 C12 1.519(11) .
C13 C15 1.511(11) .
C14 C15 1.532(9) .
C16 C17 1.357(12) .
C17 C18 1.437(10) .
B14 O27 1.364(7) 1_455
B15 O29 1.379(7) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3F O25 0.82 1.81 2.626(5) 170.2 2_656
O8 H8D O6 0.82 1.93 2.748(6) 173.3 2_656
O13 H13A O34 0.82 1.88 2.688(5) 169.9 2_566
O20 H20A O37 0.82 1.91 2.724(6) 174.8 2_666
O23 H23A O4 0.82 1.96 2.782(5) 174.9 2_656
O28 H28A O26 0.82 1.78 2.587(6) 169.2 2_657
O31 H31A O14 0.82 1.78 2.587(5) 168.8 2_566
O38 H38A O16 0.82 1.94 2.762(5) 176.5 2_666
N1 H1C O28 0.90 2.18 2.880(7) 133.7 1_455
N1 H1D O30 0.90 2.50 3.252(6) 141.9 2_557
N2 H2C O28 0.90 2.40 3.036(7) 128.2 2_657
N2 H2D O30 0.90 2.31 3.127(6) 151.3 .
N3 H3D O3 0.90 2.12 2.984(8) 161.4 2_556
N3 H3E O18 0.90 2.09 2.869(7) 144.9 .
N4 H4D O14 0.90 2.45 3.313(7) 160.0 .
N4 H4E O9 0.90 2.35 3.178(8) 152.4 1_455
N5 H5C O2 0.90 2.45 3.166(8) 137.0 2_556
N5 H5C O3 0.90 2.58 3.395(9) 150.4 2_556
N6 H6D O9 0.90 2.21 3.025(7) 151.1 1_455
N6 H6E O15 0.90 2.06 2.877(7) 150.3 .
N7 H7D O13 0.90 2.08 2.952(7) 161.7 2_666
N8 H8B O39 0.90 2.09 2.923(6) 153.5 .
N8 H8C O5 0.90 2.14 2.992(6) 158.8 .
N9 H9D O36 0.90 2.17 2.965(6) 146.4 1_655
N9 H9E O10 0.90 2.38 3.061(6) 132.9 .
N10 H10E O1W 0.90 2.29 3.092(7) 147.6 .
N11 H11D O33 0.90 2.32 3.104(6) 146.1 .
N11 H11E O31 0.90 2.18 2.901(6) 136.1 2_565
N12 H12B O33 0.90 2.33 3.116(6) 146.5 2_565
N12 H12C O31 0.90 2.31 2.986(6) 131.5 .
O1W H1 O35 0.85 1.98 2.830(5) 179.7 .
O1W H2 N2 0.85 2.55 3.323(7) 151.2 1_554
O1W H2 O21 0.85 2.64 3.058(6) 111.5 1_554
