#------------------------------------------------------------------------------
#$Date: 2019-12-26 21:26:06 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/17/2311792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311792
loop_
_publ_author_name
'Mills, Stuart J.'
'Christy, Andrew G.'
'Favreau, Georges'
'Galea-Clolus, Valérie'
_publ_section_title
;
 Multidimensional structural variation in the cyanotrichite family of
 merotypes: camerolaite-3b-F\bar 1.
;
_journal_coeditor_code           PS5062SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1107/S2052520617010769
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'Al3 Cu6 O30 S Sb'
_chemical_formula_sum            'Al3 Cu6 O30 S Sb'
_chemical_formula_weight         1098.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           'SHELXL-97 and SHELXL-2016/6'
_cell_angle_alpha                108.67(4)
_cell_angle_beta                 83.41(3)
_cell_angle_gamma                126.64(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7660(16)
_cell_length_b                   8.759(4)
_cell_length_c                   11.306(2)
_cell_measurement_reflns_used    10030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.589
_cell_measurement_theta_min      1.911
_cell_volume                     581.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.695
_diffrn_measurement_device_type  'ADSC Quantum 315r detector'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71091
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.695
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9978
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.589
_diffrn_reflns_theta_min         1.911
_diffrn_source                   synchrotron
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  60
_diffrn_standards_number         360
_exptl_absorpt_coefficient_mu    6.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.129
_exptl_crystal_description       needle
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   0.4340
_exptl_transmission_factor_min   0.3043
_refine_diff_density_max         4.361
_refine_diff_density_min         -2.476
_refine_diff_density_rms         0.465
_refine_ls_extinction_coef       0.032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1915P)²+4.8517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             2704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ps5062sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        581.6(3)
_cod_database_code               2311792
_shelx_shelxl_version_number     '97 and 2016/6'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.16277(14) 0.24126(12) 0.80355(9) 0.0117(5) Uani 1 1 d . .
Cu2 Cu 0.16510(14) 0.57510(12) 0.80102(8) 0.0113(5) Uani 1 1 d . .
Cu3 Cu 0.16327(14) -0.09331(12) 0.79888(9) 0.0115(5) Uani 1 1 d . .
Sb4 Sb 0.500000 1.000000 0.500000 0.0147(3) Uani 0.710(5) 2 d S P
Sb5 Sb 0.5011(4) 0.6665(4) 0.4999(2) 0.0105(12) Uani 0.145(3) 1 d . P
Al6 Al 0.500000 1.000000 1.000000 0.0096(7) Uani 1 2 d S P
Al7 Al 0.5016(3) 0.6677(2) 0.99974(16) 0.0095(6) Uani 1 1 d . .
O1 O 0.6871(9) 0.2554(8) 0.9774(5) 0.0114(11) Uani 1 1 d . .
O2 O -0.0410(10) 0.2978(9) 0.7976(6) 0.0135(11) Uani 1 1 d . .
O3 O 0.0428(10) 0.3716(9) 0.2061(6) 0.0135(12) Uani 1 1 d . .
O4 O 0.3854(9) 0.5334(8) 0.8247(5) 0.0111(11) Uani 1 1 d . .
S5 S 0.3307(10) 0.4288(9) 0.5219(6) 0.0478(15) Uani 0.5 1 d D P
O6 O -0.0453(10) -0.0398(9) 0.7924(6) 0.0139(12) Uani 1 1 d . .
O7 O 0.3844(9) 0.8677(8) 0.8245(5) 0.0116(11) Uani 1 1 d . .
O8 O 0.3816(9) 0.1997(8) 0.8264(5) 0.0124(11) Uani 1 1 d . .
O9 O 0.3807(12) 1.0456(12) 0.3781(7) 0.0341(17) Uani 1 1 d . .
O10A O 0.372(4) 0.421(3) 0.3868(15) 0.049(5) Uiso 0.5 1 d D P
O10B O 0.414(4) 0.405(4) 0.3915(17) 0.058(7) Uiso 0.5 1 d D P
O11 O 0.6007(12) 1.2628(10) 0.6263(7) 0.0302(16) Uani 1 1 d . .
O12 O 0.1920(17) 0.5024(14) 0.5731(9) 0.047(2) Uani 1 1 d D .
O13A O 0.219(5) 0.229(3) 0.536(3) 0.094(9) Uiso 0.5 1 d D P
O13B O 0.179(3) 0.168(3) 0.574(2) 0.048(4) Uiso 0.5 1 d . P
O14 O 0.7822(12) 1.1423(12) 0.4252(8) 0.0348(17) Uani 1 1 d . .
O15 O 0.3122(9) 0.0782(8) 1.0241(5) 0.0124(11) Uani 1 1 d . .
O16 O 0.6872(9) 0.5872(8) 0.9767(5) 0.0121(11) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
O2 Cu1 O6 97.6(3) . .
O2 Cu1 O8 174.6(2) . .
O6 Cu1 O8 84.4(2) . .
O2 Cu1 O4 84.3(2) . .
O6 Cu1 O4 176.5(2) . .
O8 Cu1 O4 93.4(2) . .
O2 Cu1 O16 102.4(2) . 2_667
O6 Cu1 O16 104.5(2) . 2_667
O8 Cu1 O16 72.2(2) . 2_667
O4 Cu1 O16 72.2(2) . 2_667
O2 Cu1 O13B 91.5(5) . .
O6 Cu1 O13B 93.8(5) . .
O8 Cu1 O13B 93.3(5) . .
O4 Cu1 O13B 89.0(5) . .
O16 Cu1 O13B 155.1(5) 2_667 .
O2 Cu2 O3 97.2(3) . 2_566
O2 Cu2 O7 173.7(2) . .
O3 Cu2 O7 84.4(2) 2_566 .
O2 Cu2 O4 83.9(2) . .
O3 Cu2 O4 174.9(2) 2_566 .
O7 Cu2 O4 94.0(2) . .
O2 Cu2 O1 101.5(2) . 2_667
O3 Cu2 O1 102.8(2) 2_566 2_667
O7 Cu2 O1 72.2(2) . 2_667
O4 Cu2 O1 72.1(2) . 2_667
O2 Cu2 O12 96.4(3) . .
O3 Cu2 O12 93.0(3) 2_566 .
O7 Cu2 O12 89.6(3) . .
O4 Cu2 O12 91.7(3) . .
O1 Cu2 O12 154.2(3) 2_667 .
O3 Cu3 O6 97.3(3) 2_556 .
O3 Cu3 O8 173.0(2) 2_556 .
O6 Cu3 O8 84.4(2) . .
O3 Cu3 O7 84.2(2) 2_556 1_545
O6 Cu3 O7 174.1(2) . 1_545
O8 Cu3 O7 93.5(2) . 1_545
O3 Cu3 O14 99.7(3) 2_556 2_666
O6 Cu3 O14 94.7(3) . 2_666
O8 Cu3 O14 86.9(3) . 2_666
O7 Cu3 O14 90.7(2) 1_545 2_666
O3 Cu3 O15 101.9(2) 2_556 .
O6 Cu3 O15 102.5(2) . .
O8 Cu3 O15 71.1(2) . .
O7 Cu3 O15 71.5(2) 1_545 .
O14 Cu3 O15 150.3(2) 2_666 .
O11 Sb4 O11 180.0 . 2_676
O11 Sb4 O9 88.1(3) . 2_676
O11 Sb4 O9 91.9(3) 2_676 2_676
O11 Sb4 O9 91.9(3) . .
O11 Sb4 O9 88.1(3) 2_676 .
O9 Sb4 O9 180.0(3) 2_676 .
O11 Sb4 O14 88.3(3) . .
O11 Sb4 O14 91.7(3) 2_676 .
O9 Sb4 O14 92.9(3) 2_676 .
O9 Sb4 O14 87.1(3) . .
O11 Sb4 O14 91.7(3) . 2_676
O11 Sb4 O14 88.3(3) 2_676 2_676
O9 Sb4 O14 87.1(3) 2_676 2_676
O9 Sb4 O14 92.9(3) . 2_676
O14 Sb4 O14 180.0 . 2_676
O11 Sb4 Sb5 46.1(2) . 2_676
O11 Sb4 Sb5 133.9(2) 2_676 2_676
O9 Sb4 Sb5 134.2(2) 2_676 2_676
O9 Sb4 Sb5 45.8(2) . 2_676
O14 Sb4 Sb5 84.2(2) . 2_676
O14 Sb4 Sb5 95.8(2) 2_676 2_676
O11 Sb4 Sb5 133.9(2) . .
O11 Sb4 Sb5 46.1(2) 2_676 .
O9 Sb4 Sb5 45.8(2) 2_676 .
O9 Sb4 Sb5 134.2(2) . .
O14 Sb4 Sb5 95.8(2) . .
O14 Sb4 Sb5 84.2(2) 2_676 .
Sb5 Sb4 Sb5 180.0 2_676 .
O11 Sb4 Cu3 109.3(2) . 2_666
O11 Sb4 Cu3 70.7(2) 2_676 2_666
O9 Sb4 Cu3 112.9(2) 2_676 2_666
O9 Sb4 Cu3 67.1(2) . 2_666
O14 Sb4 Cu3 29.2(2) . 2_666
O14 Sb4 Cu3 150.8(2) 2_676 2_666
Sb5 Sb4 Cu3 85.26(6) 2_676 2_666
Sb5 Sb4 Cu3 94.74(6) . 2_666
O11 Sb4 Cu3 70.7(2) . 1_565
O11 Sb4 Cu3 109.3(2) 2_676 1_565
O9 Sb4 Cu3 67.1(2) 2_676 1_565
O9 Sb4 Cu3 112.9(2) . 1_565
O14 Sb4 Cu3 150.8(2) . 1_565
O14 Sb4 Cu3 29.2(2) 2_676 1_565
Sb5 Sb4 Cu3 94.74(6) 2_676 1_565
Sb5 Sb4 Cu3 85.26(6) . 1_565
Cu3 Sb4 Cu3 180.0 2_666 1_565
O11 Sb4 Cu1 134.7(2) . 2_666
O11 Sb4 Cu1 45.3(2) 2_676 2_666
O9 Sb4 Cu1 84.8(2) 2_676 2_666
O9 Sb4 Cu1 95.2(2) . 2_666
O14 Sb4 Cu1 47.7(2) . 2_666
O14 Sb4 Cu1 132.3(2) 2_676 2_666
Sb5 Sb4 Cu1 122.60(6) 2_676 2_666
Sb5 Sb4 Cu1 57.40(6) . 2_666
Cu3 Sb4 Cu1 37.34(2) 2_666 2_666
Cu3 Sb4 Cu1 142.66(2) 1_565 2_666
O11 Sb4 Cu1 45.3(2) . 1_565
O11 Sb4 Cu1 134.7(2) 2_676 1_565
O9 Sb4 Cu1 95.2(2) 2_676 1_565
O9 Sb4 Cu1 84.8(2) . 1_565
O14 Sb4 Cu1 132.3(2) . 1_565
O14 Sb4 Cu1 47.7(2) 2_676 1_565
Sb5 Sb4 Cu1 57.40(6) 2_676 1_565
Sb5 Sb4 Cu1 122.60(6) . 1_565
Cu3 Sb4 Cu1 142.66(2) 2_666 1_565
Cu3 Sb4 Cu1 37.34(2) 1_565 1_565
Cu1 Sb4 Cu1 180.0 2_666 1_565
S5 Sb5 O10A 50.2(6) . .
S5 Sb5 O13A 121.0(7) . 2_666
O10A Sb5 O13A 98.1(11) . 2_666
S5 Sb5 O10B 57.9(9) . 2_666
O10A Sb5 O10B 91.1(10) . 2_666
O13A Sb5 O10B 79.0(11) 2_666 2_666
S5 Sb5 S5 74.5(3) . 2_666
O10A Sb5 S5 67.4(8) . 2_666
O13A Sb5 S5 46.5(6) 2_666 2_666
O10B Sb5 S5 48.4(6) 2_666 2_666
S5 Sb5 O10B 48.9(6) . .
O10A Sb5 O10B 12.7(11) . .
O13A Sb5 O10B 89.1(11) 2_666 .
O10B Sb5 O10B 80.5(10) 2_666 .
S5 Sb5 O10B 54.8(8) 2_666 .
S5 Sb5 O9 131.5(3) . 2_676
O10A Sb5 O9 171.9(8) . 2_676
O13A Sb5 O9 87.2(9) 2_666 2_676
O10B Sb5 O9 96.0(7) 2_666 2_676
S5 Sb5 O9 120.5(3) 2_666 2_676
O10B Sb5 O9 175.3(8) . 2_676
S5 Sb5 O11 120.6(3) . 2_676
O10A Sb5 O11 87.1(7) . 2_676
O13A Sb5 O11 101.4(9) 2_666 2_676
O10B Sb5 O11 178.2(8) 2_666 2_676
S5 Sb5 O11 130.7(3) 2_666 2_676
O10B Sb5 O11 97.7(8) . 2_676
O9 Sb5 O11 85.8(3) 2_676 2_676
S5 Sb5 O12 44.5(3) . .
O10A Sb5 O12 79.1(7) . .
O13A Sb5 O12 162.4(8) 2_666 .
O10B Sb5 O12 83.6(8) 2_666 .
S5 Sb5 O12 117.9(3) 2_666 .
O10B Sb5 O12 85.1(7) . .
O9 Sb5 O12 97.7(3) 2_676 .
O11 Sb5 O12 95.8(3) 2_676 .
S5 Sb5 O13B 134.6(6) . 2_666
O10A Sb5 O13B 100.7(9) . 2_666
O13A Sb5 O13B 16.5(9) 2_666 2_666
O10B Sb5 O13B 95.3(9) 2_666 2_666
S5 Sb5 O13B 61.1(6) 2_666 2_666
O10B Sb5 O13B 94.5(9) . 2_666
O9 Sb5 O13B 82.6(6) 2_676 2_666
O11 Sb5 O13B 85.2(6) 2_676 2_666
O12 Sb5 O13B 178.9(5) . 2_666
S5 Sb5 O10A 60.1(6) . 2_666
O10A Sb5 O10A 88.5(8) . 2_666
O13A Sb5 O10A 73.4(10) 2_666 2_666
O10B Sb5 O10A 6.6(8) 2_666 2_666
S5 Sb5 O10A 41.9(5) 2_666 2_666
O10B Sb5 O10A 77.3(9) . 2_666
O9 Sb5 O10A 98.9(6) 2_676 2_666
O11 Sb5 O10A 172.7(5) 2_676 2_666
O12 Sb5 O10A 89.1(6) . 2_666
O13B Sb5 O10A 89.8(8) 2_666 2_666
S5 Sb5 Sb5 38.7(2) . 2_666
O10A Sb5 Sb5 50.3(7) . 2_666
O13A Sb5 Sb5 82.3(7) 2_666 2_666
O10B Sb5 Sb5 41.1(7) 2_666 2_666
S5 Sb5 Sb5 35.8(2) 2_666 2_666
O10B Sb5 Sb5 39.4(7) . 2_666
O9 Sb5 Sb5 137.0(2) 2_676 2_666
O11 Sb5 Sb5 137.1(2) 2_676 2_666
O12 Sb5 Sb5 82.6(3) . 2_666
O13B Sb5 Sb5 96.4(5) 2_666 2_666
O10A Sb5 Sb5 38.2(6) 2_666 2_666
O1 Al6 O1 180.0 2_667 1_565
O1 Al6 O15 79.7(2) 2_667 2_667
O1 Al6 O15 100.3(3) 1_565 2_667
O1 Al6 O15 100.3(3) 2_667 1_565
O1 Al6 O15 79.7(2) 1_565 1_565
O15 Al6 O15 180.0(4) 2_667 1_565
O1 Al6 O7 87.4(2) 2_667 .
O1 Al6 O7 92.6(2) 1_565 .
O15 Al6 O7 92.7(2) 2_667 .
O15 Al6 O7 87.3(2) 1_565 .
O1 Al6 O7 92.6(2) 2_667 2_677
O1 Al6 O7 87.4(2) 1_565 2_677
O15 Al6 O7 87.3(2) 2_667 2_677
O15 Al6 O7 92.7(2) 1_565 2_677
O7 Al6 O7 180.0(4) . 2_677
O1 Al6 Al7 40.12(17) 2_667 .
O1 Al6 Al7 139.88(17) 1_565 .
O15 Al6 Al7 39.58(17) 2_667 .
O15 Al6 Al7 140.42(17) 1_565 .
O7 Al6 Al7 90.35(17) . .
O7 Al6 Al7 89.65(17) 2_677 .
O1 Al6 Al7 139.88(17) 2_667 2_677
O1 Al6 Al7 40.12(17) 1_565 2_677
O15 Al6 Al7 140.42(17) 2_667 2_677
O15 Al6 Al7 39.58(17) 1_565 2_677
O7 Al6 Al7 89.65(17) . 2_677
O7 Al6 Al7 90.35(17) 2_677 2_677
Al7 Al6 Al7 180.0 . 2_677
O1 Al6 Cu2 50.56(17) 2_667 .
O1 Al6 Cu2 129.44(17) 1_565 .
O15 Al6 Cu2 85.93(17) 2_667 .
O15 Al6 Cu2 94.07(17) 1_565 .
O7 Al6 Cu2 36.87(17) . .
O7 Al6 Cu2 143.13(17) 2_677 .
Al7 Al6 Cu2 62.97(5) . .
Al7 Al6 Cu2 117.03(5) 2_677 .
O1 Al6 Cu2 129.44(17) 2_667 2_677
O1 Al6 Cu2 50.56(17) 1_565 2_677
O15 Al6 Cu2 94.07(17) 2_667 2_677
O15 Al6 Cu2 85.93(17) 1_565 2_677
O7 Al6 Cu2 143.13(17) . 2_677
O7 Al6 Cu2 36.87(17) 2_677 2_677
Al7 Al6 Cu2 117.03(5) . 2_677
Al7 Al6 Cu2 62.97(5) 2_677 2_677
Cu2 Al6 Cu2 180.00(5) . 2_677
O1 Al6 Cu3 93.90(17) 2_667 1_565
O1 Al6 Cu3 86.10(17) 1_565 1_565
O15 Al6 Cu3 129.02(18) 2_667 1_565
O15 Al6 Cu3 50.98(18) 1_565 1_565
O7 Al6 Cu3 36.34(17) . 1_565
O7 Al6 Cu3 143.66(17) 2_677 1_565
Al7 Al6 Cu3 117.38(5) . 1_565
Al7 Al6 Cu3 62.62(5) 2_677 1_565
Cu2 Al6 Cu3 54.41(4) . 1_565
Cu2 Al6 Cu3 125.59(4) 2_677 1_565
O1 Al6 Cu3 86.10(17) 2_667 2_667
O1 Al6 Cu3 93.90(17) 1_565 2_667
O15 Al6 Cu3 50.98(18) 2_667 2_667
O15 Al6 Cu3 129.02(18) 1_565 2_667
O7 Al6 Cu3 143.66(17) . 2_667
O7 Al6 Cu3 36.34(17) 2_677 2_667
Al7 Al6 Cu3 62.62(5) . 2_667
Al7 Al6 Cu3 117.38(5) 2_677 2_667
Cu2 Al6 Cu3 125.59(4) . 2_667
Cu2 Al6 Cu3 54.41(4) 2_677 2_667
Cu3 Al6 Cu3 180.0 1_565 2_667
O15 Al7 O16 179.5(2) 2_667 2_667
O15 Al7 O1 79.8(3) 2_667 2_667
O16 Al7 O1 99.7(3) 2_667 2_667
O15 Al7 O16 100.9(3) 2_667 .
O16 Al7 O16 79.5(3) 2_667 .
O1 Al7 O16 179.23(19) 2_667 .
O15 Al7 O8 87.5(3) 2_667 2_667
O16 Al7 O8 92.7(3) 2_667 2_667
O1 Al7 O8 93.3(3) 2_667 2_667
O16 Al7 O8 86.9(3) . 2_667
O15 Al7 O4 92.6(3) 2_667 .
O16 Al7 O4 87.1(3) 2_667 .
O1 Al7 O4 87.2(2) 2_667 .
O16 Al7 O4 92.6(3) . .
O8 Al7 O4 179.54(19) 2_667 .
O15 Al7 Al6 40.14(17) 2_667 .
O16 Al7 Al6 139.41(19) 2_667 .
O1 Al7 Al6 39.68(17) 2_667 .
O16 Al7 Al6 141.07(18) . .
O8 Al7 Al6 90.28(17) 2_667 .
O4 Al7 Al6 90.12(17) . .
O15 Al7 Al7 140.5(2) 2_667 2_667
O16 Al7 Al7 39.96(17) 2_667 2_667
O1 Al7 Al7 139.7(2) 2_667 2_667
O16 Al7 Al7 39.57(17) . 2_667
O8 Al7 Al7 89.74(18) 2_667 2_667
O4 Al7 Al7 89.87(18) . 2_667
Al6 Al7 Al7 179.37(10) . 2_667
O15 Al7 Cu1 94.13(18) 2_667 2_667
O16 Al7 Cu1 86.30(18) 2_667 2_667
O1 Al7 Cu1 130.01(19) 2_667 2_667
O16 Al7 Cu1 50.20(18) . 2_667
O8 Al7 Cu1 36.73(17) 2_667 2_667
O4 Al7 Cu1 142.82(18) . 2_667
Al6 Al7 Cu1 117.67(7) . 2_667
Al7 Al7 Cu1 62.62(7) 2_667 2_667
O15 Al7 Cu1 129.64(19) 2_667 .
O16 Al7 Cu1 50.14(18) 2_667 .
O1 Al7 Cu1 93.39(18) 2_667 .
O16 Al7 Cu1 86.00(18) . .
O8 Al7 Cu1 142.83(19) 2_667 .
O4 Al7 Cu1 37.01(17) . .
Al6 Al7 Cu1 117.14(6) . .
Al7 Al7 Cu1 62.57(6) 2_667 .
Cu1 Al7 Cu1 125.19(6) 2_667 .
O15 Al7 Cu2 85.91(18) 2_667 .
O16 Al7 Cu2 93.66(18) 2_667 .
O1 Al7 Cu2 50.28(18) 2_667 .
O16 Al7 Cu2 129.51(19) . .
O8 Al7 Cu2 143.55(19) 2_667 .
O4 Al7 Cu2 36.89(17) . .
Al6 Al7 Cu2 62.52(5) . .
Al7 Al7 Cu2 117.19(9) 2_667 .
Cu1 Al7 Cu2 179.72(7) 2_667 .
Cu1 Al7 Cu2 54.62(5) . .
O15 Al7 Cu3 51.34(18) 2_667 2_667
O16 Al7 Cu3 128.87(19) 2_667 2_667
O1 Al7 Cu3 86.29(18) 2_667 2_667
O16 Al7 Cu3 94.31(18) . 2_667
O8 Al7 Cu3 36.19(18) 2_667 2_667
O4 Al7 Cu3 143.98(18) . 2_667
Al6 Al7 Cu3 63.18(5) . 2_667
Al7 Al7 Cu3 117.10(9) 2_667 2_667
Cu1 Al7 Cu3 54.49(5) 2_667 2_667
Cu1 Al7 Cu3 178.90(7) . 2_667
Cu2 Al7 Cu3 125.70(6) . 2_667
Al6 O1 Al7 100.2(3) 1_545 2_667
Al6 O1 Cu2 93.0(2) 1_545 2_667
Al7 O1 Cu2 93.0(2) 2_667 2_667
Al6 O1 Cu3 62.40(15) 1_545 .
Al7 O1 Cu3 61.88(16) 2_667 .
Cu2 O1 Cu3 137.9(2) 2_667 .
Al6 O1 Cu1 128.8(2) 1_545 2_667
Al7 O1 Cu1 56.52(14) 2_667 2_667
Cu2 O1 Cu1 50.21(10) 2_667 2_667
Cu3 O1 Cu1 118.39(15) . 2_667
Al6 O1 Cu3 56.61(14) 1_545 2_657
Al7 O1 Cu3 128.2(2) 2_667 2_657
Cu2 O1 Cu3 49.60(10) 2_667 2_657
Cu3 O1 Cu3 119.01(14) . 2_657
Cu1 O1 Cu3 99.81(14) 2_667 2_657
Al6 O1 Cu2 144.7(2) 1_545 1_655
Al7 O1 Cu2 109.5(2) 2_667 1_655
Cu2 O1 Cu2 103.81(17) 2_667 1_655
Cu3 O1 Cu2 115.93(15) . 1_655
Cu1 O1 Cu2 84.56(11) 2_667 1_655
Cu3 O1 Cu2 113.20(14) 2_657 1_655
Al6 O1 Cu1 103.10(19) 1_545 1_655
Al7 O1 Cu1 150.9(2) 2_667 1_655
Cu2 O1 Cu1 102.94(17) 2_667 1_655
Cu3 O1 Cu1 115.14(14) . 1_655
Cu1 O1 Cu1 117.51(14) 2_667 1_655
Cu3 O1 Cu1 79.82(10) 2_657 1_655
Cu2 O1 Cu1 43.30(7) 1_655 1_655
Cu1 O2 Cu2 97.9(3) . .
Cu3 O3 Cu2 97.3(3) 2_556 2_566
Al7 O4 Cu1 107.3(3) . .
Al7 O4 Cu2 107.7(3) . .
Cu1 O4 Cu2 93.4(2) . .
O13A S5 O10A 110.8(16) . .
O13A S5 O12 107.4(14) . .
O10A S5 O12 113.0(10) . .
O13A S5 O10B 103.1(17) . .
O10A S5 O10B 16.4(13) . .
O12 S5 O10B 129.3(12) . .
O13A S5 O10B 109.7(16) . 2_666
O10A S5 O10B 106.0(12) . 2_666
O12 S5 O10B 109.9(9) . 2_666
O10B S5 O10B 96.2(11) . 2_666
O13A S5 Sb5 170.5(14) . .
O10A S5 Sb5 66.0(9) . .
O12 S5 Sb5 81.8(5) . .
O10B S5 Sb5 71.4(10) . .
O10B S5 Sb5 64.1(9) 2_666 .
O13A S5 Sb5 65.1(13) . 2_666
O10A S5 Sb5 81.6(9) . 2_666
O12 S5 Sb5 165.5(6) . 2_666
O10B S5 Sb5 65.3(10) . 2_666
O10B S5 Sb5 64.1(8) 2_666 2_666
Sb5 S5 Sb5 105.5(3) . 2_666
O13A S5 O10A 101.5(15) . 2_666
O10A S5 O10A 104.7(9) . 2_666
O12 S5 O10A 118.8(8) . 2_666
O10B S5 O10A 92.8(11) . 2_666
O10B S5 O10A 10.0(11) 2_666 2_666
Sb5 S5 O10A 71.6(7) . 2_666
Sb5 S5 O10A 54.2(6) 2_666 2_666
O13A S5 O13B 9.3(15) . .
O10A S5 O13B 120.1(11) . .
O12 S5 O13B 103.1(8) . .
O10B S5 O13B 111.7(12) . .
O10B S5 O13B 104.3(10) 2_666 .
Sb5 S5 O13B 168.4(7) . .
Sb5 S5 O13B 67.5(6) 2_666 .
O10A S5 O13B 97.0(9) 2_666 .
O13A S5 S5 115.3(14) . 2_666
O10A S5 S5 63.3(10) . 2_666
O12 S5 S5 135.4(6) . 2_666
O10B S5 S5 52.3(11) . 2_666
O10B S5 S5 43.8(6) 2_666 2_666
Sb5 S5 S5 55.3(3) . 2_666
Sb5 S5 S5 50.2(2) 2_666 2_666
O10A S5 S5 41.4(5) 2_666 2_666
O13B S5 S5 117.0(7) . 2_666
O13A S5 Cu2 89.3(13) . .
O10A S5 Cu2 152.4(9) . .
O12 S5 Cu2 40.5(4) . .
O10B S5 Cu2 166.9(11) . .
O10B S5 Cu2 83.3(6) 2_666 .
Sb5 S5 Cu2 96.8(3) . .
Sb5 S5 Cu2 125.1(3) 2_666 .
O10A S5 Cu2 88.7(6) 2_666 .
O13B S5 Cu2 81.0(6) . .
S5 S5 Cu2 125.8(4) 2_666 .
O13A S5 Cu1 46.8(13) . .
O10A S5 Cu1 157.3(9) . .
O12 S5 Cu1 82.1(4) . .
O10B S5 Cu1 145.6(10) . .
O10B S5 Cu1 82.9(7) 2_666 .
Sb5 S5 Cu1 135.2(3) . .
Sb5 S5 Cu1 84.0(2) 2_666 .
O10A S5 Cu1 80.4(6) 2_666 .
O13B S5 Cu1 37.5(6) . .
S5 S5 Cu1 118.5(4) 2_666 .
Cu2 S5 Cu1 47.46(9) . .
Cu1 O6 Cu3 96.9(3) . .
Al6 O7 Cu2 107.4(3) . .
Al6 O7 Cu3 108.6(3) . 1_565
Cu2 O7 Cu3 93.6(2) . 1_565
Al7 O8 Cu3 108.9(3) 2_667 .
Al7 O8 Cu1 108.0(3) 2_667 .
Cu3 O8 Cu1 93.9(2) . .
Sb4 O9 Sb5 91.0(3) . 2_676
Sb4 O9 Cu3 83.3(2) . 2_666
Sb5 O9 Cu3 106.6(3) 2_676 2_666
Sb4 O9 Cu1 135.3(3) . 2_566
Sb5 O9 Cu1 115.5(3) 2_676 2_566
Cu3 O9 Cu1 118.5(2) 2_666 2_566
Sb4 O9 Cu2 113.6(3) . 2_676
Sb5 O9 Cu2 74.9(2) 2_676 2_676
Cu3 O9 Cu2 44.02(9) 2_666 2_676
Cu1 O9 Cu2 107.95(19) 2_566 2_676
S5 O10A Sb5 63.7(7) . .
S5 O10A S5 75.3(9) . 2_666
Sb5 O10A S5 58.4(7) . 2_666
S5 O10A Sb5 56.5(7) . 2_666
Sb5 O10A Sb5 91.5(8) . 2_666
S5 O10A Sb5 48.4(5) 2_666 2_666
S5 O10A Cu3 107.1(11) . 2_556
Sb5 O10A Cu3 129.0(10) . 2_556
S5 O10A Cu3 172.6(10) 2_666 2_556
Sb5 O10A Cu3 126.8(9) 2_666 2_556
S5 O10A Cu2 129.5(12) . 2_666
Sb5 O10A Cu2 105.9(9) . 2_666
S5 O10A Cu2 60.1(6) 2_666 2_666
Sb5 O10A Cu2 75.8(6) 2_666 2_666
Cu3 O10A Cu2 114.7(4) 2_556 2_666
S5 O10A Cu1 138.2(12) . 2_666
Sb5 O10A Cu1 78.9(7) . 2_666
S5 O10A Cu1 69.3(6) 2_666 2_666
Sb5 O10A Cu1 109.6(8) 2_666 2_666
Cu3 O10A Cu1 110.9(4) 2_556 2_666
Cu2 O10A Cu1 43.2(2) 2_666 2_666
S5 O10B S5 83.8(11) . 2_666
S5 O10B Sb5 66.3(9) . 2_666
S5 O10B Sb5 58.0(8) 2_666 2_666
S5 O10B Sb5 59.6(8) . .
S5 O10B Sb5 61.1(8) 2_666 .
Sb5 O10B Sb5 99.5(10) 2_666 .
S5 O10B Cu2 149.1(14) . 2_666
S5 O10B Cu2 68.2(7) 2_666 2_666
Sb5 O10B Cu2 87.3(8) 2_666 2_666
Sb5 O10B Cu2 113.0(10) . 2_666
S5 O10B Cu1 137.6(13) . 2_666
S5 O10B Cu1 71.0(8) 2_666 2_666
Sb5 O10B Cu1 120.9(10) 2_666 2_666
Sb5 O10B Cu1 78.2(8) . 2_666
Cu2 O10B Cu1 44.7(2) 2_666 2_666
S5 O10B Cu3 94.8(11) . 2_556
S5 O10B Cu3 172.1(13) 2_666 2_556
Sb5 O10B Cu3 128.4(11) 2_666 2_556
Sb5 O10B Cu3 111.5(10) . 2_556
Cu2 O10B Cu3 114.7(5) 2_666 2_556
Cu1 O10B Cu3 105.5(5) 2_666 2_556
Sb4 O11 Sb5 91.1(3) . 2_676
Sb4 O11 Cu1 112.2(3) . 1_565
Sb5 O11 Cu1 84.3(2) 2_676 1_565
Sb4 O11 Cu3 80.1(2) . 1_565
Sb5 O11 Cu3 116.9(3) 2_676 1_565
Cu1 O11 Cu3 45.53(10) 1_565 1_565
Sb4 O11 Cu2 116.7(3) . 1_665
Sb5 O11 Cu2 127.6(3) 2_676 1_665
Cu1 O11 Cu2 118.8(2) 1_565 1_665
Cu3 O11 Cu2 111.33(19) 1_565 1_665
S5 O12 Sb5 53.7(4) . .
S5 O12 Cu2 115.6(6) . .
Sb5 O12 Cu2 120.8(4) . .
S5 O12 Cu3 147.1(6) . 1_565
Sb5 O12 Cu3 103.9(3) . 1_565
Cu2 O12 Cu3 50.94(16) . 1_565
S5 O12 Cu1 74.9(4) . .
Sb5 O12 Cu1 115.1(3) . .
Cu2 O12 Cu1 48.66(17) . .
Cu3 O12 Cu1 99.6(2) 1_565 .
O13B O13A S5 151(4) . .
O13B O13A Sb5 115(4) . 2_666
S5 O13A Sb5 68.4(11) . 2_666
O13B O13A Cu1 39(3) . .
S5 O13A Cu1 112.1(16) . .
Sb5 O13A Cu1 112.2(14) 2_666 .
O13B O13A Cu2 86(4) . .
S5 O13A Cu2 67.3(11) . .
Sb5 O13A Cu2 114.0(11) 2_666 .
Cu1 O13A Cu2 50.4(5) . .
O13A O13B S5 20(3) . .
O13A O13B Sb5 48(3) . 2_666
S5 O13B Sb5 51.5(5) . 2_666
O13A O13B Cu1 131(4) . .
S5 O13B Cu1 111.3(9) . .
Sb5 O13B Cu1 119.0(9) 2_666 .
O13A O13B Cu2 83(3) . .
S5 O13B Cu2 65.0(5) . .
Sb5 O13B Cu2 103.4(7) 2_666 .
Cu1 O13B Cu2 51.5(4) . .
O13A O13B Cu3 161(4) . .
S5 O13B Cu3 149.3(8) . .
Sb5 O13B Cu3 112.6(7) 2_666 .
Cu1 O13B Cu3 48.8(4) . .
Cu2 O13B Cu3 100.3(5) . .
Sb4 O14 Cu3 127.2(4) . 2_666
Sb4 O14 Cu1 108.9(3) . 2_666
Cu3 O14 Cu1 51.03(15) 2_666 2_666
Sb4 O14 Cu2 117.1(3) . 2_676
Cu3 O14 Cu2 47.90(14) 2_666 2_676
Cu1 O14 Cu2 98.9(2) 2_666 2_676
Al7 O15 Al6 100.3(3) 2_667 1_545
Al7 O15 Cu3 92.4(2) 2_667 .
Al6 O15 Cu3 92.5(2) 1_545 .
Al7 O15 Cu2 62.44(16) 2_667 2_667
Al6 O15 Cu2 62.01(15) 1_545 2_667
Cu3 O15 Cu2 137.2(2) . 2_667
Al7 O15 Cu1 56.24(15) 2_667 .
Al6 O15 Cu1 128.3(2) 1_545 .
Cu3 O15 Cu1 49.92(10) . .
Cu2 O15 Cu1 118.68(15) 2_667 .
Al7 O15 Cu2 127.8(3) 2_667 1_545
Al6 O15 Cu2 56.02(13) 1_545 1_545
Cu3 O15 Cu2 49.80(10) . 1_545
Cu2 O15 Cu2 118.03(15) 2_667 1_545
Cu1 O15 Cu2 99.72(14) . 1_545
Al7 O15 Cu1 145.3(2) 2_667 2_557
Al6 O15 Cu1 109.4(2) 1_545 2_557
Cu3 O15 Cu1 103.60(17) . 2_557
Cu2 O15 Cu1 116.72(15) 2_667 2_557
Cu1 O15 Cu1 112.90(14) . 2_557
Cu2 O15 Cu1 84.83(11) 1_545 2_557
Al7 O15 Cu3 103.3(2) 2_667 2_557
Al6 O15 Cu3 150.7(2) 1_545 2_557
Cu3 O15 Cu3 103.52(17) . 2_557
Cu2 O15 Cu3 115.22(15) 2_667 2_557
Cu1 O15 Cu3 79.91(10) . 2_557
Cu2 O15 Cu3 118.14(14) 1_545 2_557
Cu1 O15 Cu3 43.30(7) 2_557 2_557
Al7 O16 Al7 100.5(3) 2_667 .
Al7 O16 Cu1 93.3(2) 2_667 2_667
Al7 O16 Cu1 92.9(2) . 2_667
Al7 O16 Cu1 61.94(15) 2_667 .
Al7 O16 Cu1 61.96(16) . .
Cu1 O16 Cu1 137.5(2) 2_667 .
Al7 O16 Cu2 56.62(15) 2_667 2_667
Al7 O16 Cu2 128.5(2) . 2_667
Cu1 O16 Cu2 50.01(10) 2_667 2_667
Cu1 O16 Cu2 118.57(14) . 2_667
Al7 O16 Cu3 127.7(3) 2_667 2_667
Al7 O16 Cu3 55.97(14) . 2_667
Cu1 O16 Cu3 49.36(10) 2_667 2_667
Cu1 O16 Cu3 117.92(15) . 2_667
Cu2 O16 Cu3 99.37(14) 2_667 2_667
Al7 O16 Cu3 145.3(2) 2_667 1_665
Al7 O16 Cu3 108.6(2) . 1_665
Cu1 O16 Cu3 103.51(17) 2_667 1_665
Cu1 O16 Cu3 116.38(15) . 1_665
Cu2 O16 Cu3 113.60(14) 2_667 1_665
Cu3 O16 Cu3 85.14(11) 2_667 1_665
Al7 O16 Cu2 103.9(2) 2_667 1_655
Al7 O16 Cu2 150.0(2) . 1_655
Cu1 O16 Cu2 102.80(17) 2_667 1_655
Cu1 O16 Cu2 115.89(15) . 1_655
Cu2 O16 Cu2 80.19(11) 2_667 1_655
Cu3 O16 Cu2 117.68(14) 2_667 1_655
Cu3 O16 Cu2 43.15(7) 1_665 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.933(6) .
Cu1 O6 1.946(6) .
Cu1 O8 1.997(6) .
Cu1 O4 2.004(6) .
Cu1 O16 2.444(6) 2_667
Cu1 O13B 2.48(2) .
Cu2 O2 1.943(6) .
Cu2 O3 1.946(6) 2_566
Cu2 O7 1.999(6) .
Cu2 O4 2.011(6) .
Cu2 O1 2.458(6) 2_667
Cu2 O12 2.465(10) .
Cu3 O3 1.944(6) 2_556
Cu3 O6 1.950(6) .
Cu3 O8 1.993(6) .
Cu3 O7 2.007(6) 1_545
Cu3 O14 2.461(9) 2_666
Cu3 O15 2.496(6) .
Sb4 O11 1.988(7) .
Sb4 O11 1.988(7) 2_676
Sb4 O9 2.001(7) 2_676
Sb4 O9 2.001(7) .
Sb4 O14 2.015(8) .
Sb4 O14 2.015(8) 2_676
Sb4 Sb5 2.926(3) 2_676
Sb4 Sb5 2.926(3) .
Sb5 S5 1.764(6) .
Sb5 O10A 1.80(2) .
Sb5 O13A 1.84(3) 2_666
Sb5 O10B 1.87(3) 2_666
Sb5 S5 1.887(6) 2_666
Sb5 O10B 1.94(2) .
Sb5 O9 2.099(8) 2_676
Sb5 O11 2.110(8) 2_676
Sb5 O12 2.168(11) .
Sb5 O13B 2.23(2) 2_666
Sb5 O10A 2.24(2) 2_666
Sb5 Sb5 2.907(5) 2_666
Al6 O1 1.892(5) 2_667
Al6 O1 1.892(5) 1_565
Al6 O15 1.911(5) 2_667
Al6 O15 1.911(5) 1_565
Al6 O7 1.944(6) .
Al6 O7 1.944(6) 2_677
Al6 Al7 2.9170(19) .
Al6 Al7 2.9170(19) 2_677
Al7 O15 1.889(6) 2_667
Al7 O16 1.895(6) 2_667
Al7 O1 1.910(6) 2_667
Al7 O16 1.910(6) .
Al7 O8 1.930(6) 2_667
Al7 O4 1.941(6) .
Al7 Al7 2.925(3) 2_667
S5 O13A 1.472(18) .
S5 O10A 1.512(16) .
S5 O12 1.535(10) .
S5 O10B 1.542(16) .
S5 O10B 1.76(3) 2_666
S5 O10A 2.04(2) 2_666
S5 O13B 2.11(2) .
S5 S5 2.213(12) 2_666
O13A O13B 0.70(3) .
