# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e
_database_code_depnum_ccdc_archive 'CCDC 2151261'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Cu2 Ga0.15 Mn0.85 O5'
_chemical_formula_weight         275.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.13370(10)
_cell_length_b                   9.4016(4)
_cell_length_c                   12.0493(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.3850(10)
_cell_angle_gamma                90
_cell_volume                     354.69(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5068
_cell_measurement_theta_min      2.749
_cell_measurement_theta_max      30.502

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.151
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    15.886
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5068
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.749
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_full        30.502
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1087
_reflns_number_gt                1021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+0.3787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.131(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1087
_refine_ls_number_parameters     90
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44439(15) 0.98853(5) 0.22128(4) 0.0072(2) Uani 0.836(13) 1 d . . P . .
Mn1 Mn 0.44439(15) 0.98853(5) 0.22128(4) 0.0072(2) Uani 0.139(11) 1 d . . P . .
Ga1 Ga 0.44439(15) 0.98853(5) 0.22128(4) 0.0072(2) Uani 0.025(2) 1 d . . P . .
Cu2 Cu -0.05732(16) 0.73256(5) 0.12092(4) 0.0068(2) Uani 0.244(16) 1 d . . P .
.
Mn2 Mn -0.05732(16) 0.73256(5) 0.12092(4) 0.0068(2) Uani 0.643(13) 1 d . . P .
.
Ga2 Ga -0.05732(16) 0.73256(5) 0.12092(4) 0.0068(2) Uani 0.113(2) 1 d . . P . .
Cu3 Cu -0.5000 0.5000 0.0000 0.0068(2) Uani 0.88(2) 2 d S . P . .
Mn3 Mn -0.5000 0.5000 0.0000 0.0068(2) Uani 0.099(19) 2 d S . P . .
Ga3 Ga -0.5000 0.5000 0.0000 0.0068(2) Uani 0.017(3) 2 d S . P . .
Cu4 Cu 0.0000 0.0000 0.0000 0.0090(3) Uani 0.95(2) 2 d S . P . .
Mn4 Mn 0.0000 0.0000 0.0000 0.0090(3) Uani 0.05(2) 2 d S . P . .
Ga4 Ga 0.0000 0.0000 0.0000 0.0090(3) Uani 0.008(4) 2 d S . P . .
B1 B 0.0926(12) 0.2645(4) 0.1341(3) 0.0058(7) Uani 1 1 d . . . . .
O1 O 0.4984(8) 0.0956(3) 0.3555(2) 0.0098(5) Uani 1 1 d . . . . .
O2 O 0.3615(9) 0.8737(3) 0.0873(2) 0.0099(5) Uani 1 1 d . . . . .
O3 O 0.0321(8) 0.1191(3) 0.1345(2) 0.0098(5) Uani 1 1 d . . . . .
O4 O -0.1067(8) 0.6596(3) -0.0365(2) 0.0090(5) Uani 1 1 d . . . . .
O5 O 0.8695(9) 0.8340(3) 0.2660(2) 0.0093(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O1 1.907(3) 1_565 ?
Cu1 O2 1.951(3) . ?
Cu1 O5 2.029(3) . ?
Cu1 O3 2.039(3) 1_565 ?
Cu1 O5 2.393(3) 1_455 ?
Cu1 Ga4 2.9582(5) 1_565 ?
Cu1 Mn4 2.9582(5) 1_565 ?
Cu1 Cu4 2.9582(5) 1_565 ?
Cu1 Mn1 3.13369(9) 1_655 ?
Cu1 Mn1 3.13371(10) 1_455 ?
Cu1 Mn2 3.1383(7) 1_655 ?
Cu2 O1 1.919(3) 2 ?
Cu2 O2 1.921(3) . ?
Cu2 O5 2.013(3) 1_455 ?
Cu2 O4 2.017(3) . ?
Cu2 O1 2.183(3) 2_655 ?
Cu2 O2 2.276(3) 1_455 ?
Cu2 Ga4 2.9153(5) 1_565 ?
Cu2 Mn4 2.9153(5) 1_565 ?
Cu2 Cu4 2.9153(5) 1_565 ?
Cu2 Cu3 2.9427(5) . ?
Cu3 O1 1.959(3) 4_465 ?
Cu3 O1 1.959(3) 2 ?
Cu3 O4 2.002(3) . ?
Cu3 O4 2.002(3) 3_465 ?
Cu3 Cu2 2.9427(5) 3_465 ?
Cu3 Mn2 2.9427(5) 3_465 ?
Cu3 Ga2 2.9427(5) 3_465 ?
Cu3 Mn3 3.13370(10) 1_455 ?
Cu3 Mn3 3.13370(10) 1_655 ?
Cu4 O2 1.924(3) 3_565 ?
Cu4 O2 1.924(3) 1_545 ?
Cu4 O3 1.969(3) . ?
Cu4 O3 1.969(3) 3 ?
Cu4 Ga2 2.9153(5) 3_565 ?
Cu4 Ga2 2.9153(5) 1_545 ?
Cu4 Mn2 2.9153(5) 3_565 ?
Cu4 Mn2 2.9153(5) 1_545 ?
Cu4 Cu2 2.9153(5) 1_545 ?
Cu4 Cu2 2.9153(5) 3_565 ?
Cu4 Mn1 2.9582(5) 1_545 ?
Cu4 Ga1 2.9582(5) 3_565 ?
B1 O5 1.370(4) 2_645 ?
B1 O4 1.378(4) 3_565 ?
B1 O3 1.380(5) . ?
O1 Ga1 1.907(3) 1_545 ?
O1 Cu1 1.907(3) 1_545 ?
O1 Mn1 1.907(3) 1_545 ?
O1 Ga2 1.919(3) 2_545 ?
O1 Cu2 1.919(3) 2_545 ?
O1 Mn2 1.919(3) 2_545 ?
O1 Ga3 1.959(3) 2_545 ?
O1 Mn3 1.959(3) 2_545 ?
O1 Cu3 1.959(3) 2_545 ?
O1 Mn2 2.183(3) 2_645 ?
O1 Ga2 2.183(3) 2_645 ?
O1 Cu2 2.183(3) 2_645 ?
O2 Ga4 1.924(3) 1_565 ?
O2 Mn4 1.924(3) 1_565 ?
O2 Cu4 1.924(3) 1_565 ?
O2 Cu2 2.276(3) 1_655 ?
O2 Ga2 2.276(3) 1_655 ?
O2 Mn2 2.276(3) 1_655 ?
O3 Ga1 2.039(3) 1_545 ?
O3 Cu1 2.039(3) 1_545 ?
O3 Mn1 2.039(3) 1_545 ?
O3 Mn1 2.481(3) 1_445 ?
O4 B1 1.378(4) 3_565 ?
O4 Mn3 2.448(3) 1_655 ?
O5 B1 1.370(4) 2_655 ?
O5 Ga2 2.013(3) 1_655 ?
O5 Mn2 2.013(3) 1_655 ?
O5 Cu2 2.013(3) 1_655 ?
O5 Mn1 2.393(3) 1_655 ?
O5 Cu1 2.393(3) 1_655 ?
O5 Ga1 2.393(3) 1_655 ?

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
O1 Cu1 O2 176.80(12) 1_565 . ?
O1 Cu1 O5 96.80(11) 1_565 . ?
O2 Cu1 O5 83.52(11) . . ?
O1 Cu1 O3 98.57(11) 1_565 1_565 ?
O2 Cu1 O3 81.33(11) . 1_565 ?
O5 Cu1 O3 164.27(10) . 1_565 ?
O1 Cu1 O5 99.81(10) 1_565 1_455 ?
O2 Cu1 O5 77.00(10) . 1_455 ?
O5 Cu1 O5 89.87(10) . 1_455 ?
O3 Cu1 O5 90.82(10) 1_565 1_455 ?
O1 Cu1 Ga4 140.10(8) 1_565 1_565 ?
O2 Cu1 Ga4 39.89(8) . 1_565 ?
O5 Cu1 Ga4 123.02(7) . 1_565 ?
O3 Cu1 Ga4 41.54(7) 1_565 1_565 ?
O5 Cu1 Ga4 83.96(6) 1_455 1_565 ?
O1 Cu1 Mn4 140.10(8) 1_565 1_565 ?
O2 Cu1 Mn4 39.89(8) . 1_565 ?
O5 Cu1 Mn4 123.02(7) . 1_565 ?
O3 Cu1 Mn4 41.54(7) 1_565 1_565 ?
O5 Cu1 Mn4 83.96(6) 1_455 1_565 ?
Ga4 Cu1 Mn4 0.0 1_565 1_565 ?
O1 Cu1 Cu4 140.10(8) 1_565 1_565 ?
O2 Cu1 Cu4 39.89(8) . 1_565 ?
O5 Cu1 Cu4 123.02(7) . 1_565 ?
O3 Cu1 Cu4 41.54(7) 1_565 1_565 ?
O5 Cu1 Cu4 83.96(6) 1_455 1_565 ?
Ga4 Cu1 Cu4 0.0 1_565 1_565 ?
Mn4 Cu1 Cu4 0.0 1_565 1_565 ?
O1 Cu1 Mn1 86.93(8) 1_565 1_655 ?
O2 Cu1 Mn1 95.67(8) . 1_655 ?
O5 Cu1 Mn1 49.79(8) . 1_655 ?
O3 Cu1 Mn1 127.75(8) 1_565 1_655 ?
O5 Cu1 Mn1 139.65(6) 1_455 1_655 ?
Ga4 Cu1 Mn1 115.672(9) 1_565 1_655 ?
Mn4 Cu1 Mn1 115.672(9) 1_565 1_655 ?
Cu4 Cu1 Mn1 115.672(9) 1_565 1_655 ?
O1 Cu1 Mn1 93.07(8) 1_565 1_455 ?
O2 Cu1 Mn1 84.33(8) . 1_455 ?
O5 Cu1 Mn1 130.21(8) . 1_455 ?
O3 Cu1 Mn1 52.25(8) 1_565 1_455 ?
O5 Cu1 Mn1 40.35(6) 1_455 1_455 ?
Ga4 Cu1 Mn1 64.326(9) 1_565 1_455 ?
Mn4 Cu1 Mn1 64.326(9) 1_565 1_455 ?
Cu4 Cu1 Mn1 64.326(9) 1_565 1_455 ?
Mn1 Cu1 Mn1 180.00(3) 1_655 1_455 ?
O1 Cu1 Mn2 134.73(8) 1_565 1_655 ?
O2 Cu1 Mn2 46.20(8) . 1_655 ?
O5 Cu1 Mn2 38.89(7) . 1_655 ?
O3 Cu1 Mn2 125.38(7) 1_565 1_655 ?
O5 Cu1 Mn2 90.72(6) 1_455 1_655 ?
Ga4 Cu1 Mn2 84.477(14) 1_565 1_655 ?
Mn4 Cu1 Mn2 84.477(14) 1_565 1_655 ?
Cu4 Cu1 Mn2 84.477(14) 1_565 1_655 ?
Mn1 Cu1 Mn2 59.097(13) 1_655 1_655 ?
Mn1 Cu1 Mn2 120.903(13) 1_455 1_655 ?
O1 Cu2 O2 175.72(10) 2 . ?
O1 Cu2 O5 94.64(11) 2 1_455 ?
O2 Cu2 O5 87.67(11) . 1_455 ?
O1 Cu2 O4 83.30(11) 2 . ?
O2 Cu2 O4 93.60(11) . . ?
O5 Cu2 O4 166.13(11) 1_455 . ?
O1 Cu2 O1 99.45(13) 2 2_655 ?
O2 Cu2 O1 83.29(11) . 2_655 ?
O5 Cu2 O1 106.64(10) 1_455 2_655 ?
O4 Cu2 O1 87.22(10) . 2_655 ?
O1 Cu2 O2 80.87(11) 2 1_455 ?
O2 Cu2 O2 96.22(11) . 1_455 ?
O5 Cu2 O2 76.07(10) 1_455 1_455 ?
O4 Cu2 O2 90.06(10) . 1_455 ?
O1 Cu2 O2 177.20(9) 2_655 1_455 ?
O1 Cu2 Ga4 135.42(8) 2 1_565 ?
O2 Cu2 Ga4 40.72(8) . 1_565 ?
O5 Cu2 Ga4 92.12(8) 1_455 1_565 ?
O4 Cu2 Ga4 80.04(8) . 1_565 ?
O1 Cu2 Ga4 120.52(7) 2_655 1_565 ?
O2 Cu2 Ga4 58.24(7) 1_455 1_565 ?
O1 Cu2 Mn4 135.42(8) 2 1_565 ?
O2 Cu2 Mn4 40.72(8) . 1_565 ?
O5 Cu2 Mn4 92.12(8) 1_455 1_565 ?
O4 Cu2 Mn4 80.04(8) . 1_565 ?
O1 Cu2 Mn4 120.52(7) 2_655 1_565 ?
O2 Cu2 Mn4 58.24(7) 1_455 1_565 ?
Ga4 Cu2 Mn4 0.0 1_565 1_565 ?
O1 Cu2 Cu4 135.42(8) 2 1_565 ?
O2 Cu2 Cu4 40.72(8) . 1_565 ?
O5 Cu2 Cu4 92.12(8) 1_455 1_565 ?
O4 Cu2 Cu4 80.04(8) . 1_565 ?
O1 Cu2 Cu4 120.52(7) 2_655 1_565 ?
O2 Cu2 Cu4 58.24(7) 1_455 1_565 ?
Ga4 Cu2 Cu4 0.0 1_565 1_565 ?
Mn4 Cu2 Cu4 0.0 1_565 1_565 ?
O1 Cu2 Cu3 41.14(8) 2 . ?
O2 Cu2 Cu3 136.11(8) . . ?
O5 Cu2 Cu3 135.54(8) 1_455 . ?
O4 Cu2 Cu3 42.74(7) . . ?
O1 Cu2 Cu3 89.16(7) 2_655 . ?
O2 Cu2 Cu3 89.30(7) 1_455 . ?
Ga4 Cu2 Cu3 115.526(16) 1_565 . ?
Mn4 Cu2 Cu3 115.526(16) 1_565 . ?
Cu4 Cu2 Cu3 115.526(16) 1_565 . ?
O1 Cu3 O1 180.00(16) 4_465 2 ?
O1 Cu3 O4 97.33(11) 4_465 . ?
O1 Cu3 O4 82.67(11) 2 . ?
O1 Cu3 O4 82.67(11) 4_465 3_465 ?
O1 Cu3 O4 97.33(11) 2 3_465 ?
O4 Cu3 O4 180.0 . 3_465 ?
O1 Cu3 Cu2 139.88(8) 4_465 . ?
O1 Cu3 Cu2 40.12(8) 2 . ?
O4 Cu3 Cu2 43.13(7) . . ?
O4 Cu3 Cu2 136.87(7) 3_465 . ?
O1 Cu3 Cu2 40.12(8) 4_465 3_465 ?
O1 Cu3 Cu2 139.88(8) 2 3_465 ?
O4 Cu3 Cu2 136.88(7) . 3_465 ?
O4 Cu3 Cu2 43.13(7) 3_465 3_465 ?
Cu2 Cu3 Cu2 180.0 . 3_465 ?
O1 Cu3 Mn2 40.12(8) 4_465 3_465 ?
O1 Cu3 Mn2 139.88(8) 2 3_465 ?
O4 Cu3 Mn2 136.88(7) . 3_465 ?
O4 Cu3 Mn2 43.13(7) 3_465 3_465 ?
Cu2 Cu3 Mn2 180.0 . 3_465 ?
Cu2 Cu3 Mn2 0.00(2) 3_465 3_465 ?
O1 Cu3 Ga2 40.12(8) 4_465 3_465 ?
O1 Cu3 Ga2 139.88(8) 2 3_465 ?
O4 Cu3 Ga2 136.88(7) . 3_465 ?
O4 Cu3 Ga2 43.13(7) 3_465 3_465 ?
Cu2 Cu3 Ga2 180.0 . 3_465 ?
Cu2 Cu3 Ga2 0.00(2) 3_465 3_465 ?
Mn2 Cu3 Ga2 0.00(2) 3_465 3_465 ?
O1 Cu3 Mn3 91.97(8) 4_465 1_455 ?
O1 Cu3 Mn3 88.03(8) 2 1_455 ?
O4 Cu3 Mn3 128.65(8) . 1_455 ?
O4 Cu3 Mn3 51.35(8) 3_465 1_455 ?
Cu2 Cu3 Mn3 116.795(10) . 1_455 ?
Cu2 Cu3 Mn3 63.205(10) 3_465 1_455 ?
Mn2 Cu3 Mn3 63.205(10) 3_465 1_455 ?
Ga2 Cu3 Mn3 63.205(10) 3_465 1_455 ?
O1 Cu3 Mn3 88.03(8) 4_465 1_655 ?
O1 Cu3 Mn3 91.97(8) 2 1_655 ?
O4 Cu3 Mn3 51.35(8) . 1_655 ?
O4 Cu3 Mn3 128.65(8) 3_465 1_655 ?
Cu2 Cu3 Mn3 63.205(10) . 1_655 ?
Cu2 Cu3 Mn3 116.795(10) 3_465 1_655 ?
Mn2 Cu3 Mn3 116.795(10) 3_465 1_655 ?
Ga2 Cu3 Mn3 116.795(10) 3_465 1_655 ?
Mn3 Cu3 Mn3 180.0 1_455 1_655 ?
O2 Cu4 O2 180.00(18) 3_565 1_545 ?
O2 Cu4 O3 96.18(11) 3_565 . ?
O2 Cu4 O3 83.82(11) 1_545 . ?
O2 Cu4 O3 83.82(11) 3_565 3 ?
O2 Cu4 O3 96.18(11) 1_545 3 ?
O3 Cu4 O3 180.0 . 3 ?
O2 Cu4 Ga2 40.66(8) 3_565 3_565 ?
O2 Cu4 Ga2 139.34(8) 1_545 3_565 ?
O3 Cu4 Ga2 85.33(8) . 3_565 ?
O3 Cu4 Ga2 94.67(8) 3 3_565 ?
O2 Cu4 Ga2 139.34(8) 3_565 1_545 ?
O2 Cu4 Ga2 40.66(8) 1_545 1_545 ?
O3 Cu4 Ga2 94.67(8) . 1_545 ?
O3 Cu4 Ga2 85.33(8) 3 1_545 ?
Ga2 Cu4 Ga2 180.000(19) 3_565 1_545 ?
O2 Cu4 Mn2 40.66(8) 3_565 3_565 ?
O2 Cu4 Mn2 139.34(8) 1_545 3_565 ?
O3 Cu4 Mn2 85.33(8) . 3_565 ?
O3 Cu4 Mn2 94.67(8) 3 3_565 ?
Ga2 Cu4 Mn2 0.00(3) 3_565 3_565 ?
Ga2 Cu4 Mn2 180.00(3) 1_545 3_565 ?
O2 Cu4 Mn2 139.34(8) 3_565 1_545 ?
O2 Cu4 Mn2 40.66(8) 1_545 1_545 ?
O3 Cu4 Mn2 94.67(8) . 1_545 ?
O3 Cu4 Mn2 85.33(8) 3 1_545 ?
Ga2 Cu4 Mn2 180.000(19) 3_565 1_545 ?
Ga2 Cu4 Mn2 0.000(19) 1_545 1_545 ?
Mn2 Cu4 Mn2 180.000(19) 3_565 1_545 ?
O2 Cu4 Cu2 139.34(8) 3_565 1_545 ?
O2 Cu4 Cu2 40.66(8) 1_545 1_545 ?
O3 Cu4 Cu2 94.67(8) . 1_545 ?
O3 Cu4 Cu2 85.33(8) 3 1_545 ?
Ga2 Cu4 Cu2 180.0 3_565 1_545 ?
Ga2 Cu4 Cu2 0.0 1_545 1_545 ?
Mn2 Cu4 Cu2 180.0 3_565 1_545 ?
Mn2 Cu4 Cu2 0.0 1_545 1_545 ?
O2 Cu4 Cu2 40.66(8) 3_565 3_565 ?
O2 Cu4 Cu2 139.34(8) 1_545 3_565 ?
O3 Cu4 Cu2 85.33(8) . 3_565 ?
O3 Cu4 Cu2 94.67(8) 3 3_565 ?
Ga2 Cu4 Cu2 0.0 3_565 3_565 ?
Ga2 Cu4 Cu2 180.0 1_545 3_565 ?
Mn2 Cu4 Cu2 0.0 3_565 3_565 ?
Mn2 Cu4 Cu2 180.0 1_545 3_565 ?
Cu2 Cu4 Cu2 180.00(3) 1_545 3_565 ?
O2 Cu4 Mn1 139.44(8) 3_565 1_545 ?
O2 Cu4 Mn1 40.56(8) 1_545 1_545 ?
O3 Cu4 Mn1 43.36(8) . 1_545 ?
O3 Cu4 Mn1 136.64(8) 3 1_545 ?
Ga2 Cu4 Mn1 116.450(13) 3_565 1_545 ?
Ga2 Cu4 Mn1 63.550(13) 1_545 1_545 ?
Mn2 Cu4 Mn1 116.450(13) 3_565 1_545 ?
Mn2 Cu4 Mn1 63.550(13) 1_545 1_545 ?
Cu2 Cu4 Mn1 63.550(13) 1_545 1_545 ?
Cu2 Cu4 Mn1 116.450(13) 3_565 1_545 ?
O2 Cu4 Ga1 40.56(8) 3_565 3_565 ?
O2 Cu4 Ga1 139.44(8) 1_545 3_565 ?
O3 Cu4 Ga1 136.64(8) . 3_565 ?
O3 Cu4 Ga1 43.36(8) 3 3_565 ?
Ga2 Cu4 Ga1 63.550(13) 3_565 3_565 ?
Ga2 Cu4 Ga1 116.450(13) 1_545 3_565 ?
Mn2 Cu4 Ga1 63.550(13) 3_565 3_565 ?
Mn2 Cu4 Ga1 116.450(13) 1_545 3_565 ?
Cu2 Cu4 Ga1 116.450(13) 1_545 3_565 ?
Cu2 Cu4 Ga1 63.550(13) 3_565 3_565 ?
Mn1 Cu4 Ga1 180.0 1_545 3_565 ?
O5 B1 O4 119.9(3) 2_645 3_565 ?
O5 B1 O3 118.4(3) 2_645 . ?
O4 B1 O3 121.7(3) 3_565 . ?
Ga1 O1 Cu1 0.0 1_545 1_545 ?
Ga1 O1 Mn1 0.00(4) 1_545 1_545 ?
Cu1 O1 Mn1 0.00(4) 1_545 1_545 ?
Ga1 O1 Ga2 116.14(13) 1_545 2_545 ?
Cu1 O1 Ga2 116.14(13) 1_545 2_545 ?
Mn1 O1 Ga2 116.14(13) 1_545 2_545 ?
Ga1 O1 Cu2 116.14(13) 1_545 2_545 ?
Cu1 O1 Cu2 116.14(13) 1_545 2_545 ?
Mn1 O1 Cu2 116.14(13) 1_545 2_545 ?
Ga2 O1 Cu2 0.0 2_545 2_545 ?
Ga1 O1 Mn2 116.14(13) 1_545 2_545 ?
Cu1 O1 Mn2 116.14(13) 1_545 2_545 ?
Mn1 O1 Mn2 116.14(13) 1_545 2_545 ?
Ga2 O1 Mn2 0.00(3) 2_545 2_545 ?
Cu2 O1 Mn2 0.00(3) 2_545 2_545 ?
Ga1 O1 Ga3 120.55(15) 1_545 2_545 ?
Cu1 O1 Ga3 120.55(15) 1_545 2_545 ?
Mn1 O1 Ga3 120.55(15) 1_545 2_545 ?
Ga2 O1 Ga3 98.73(11) 2_545 2_545 ?
Cu2 O1 Ga3 98.73(11) 2_545 2_545 ?
Mn2 O1 Ga3 98.73(11) 2_545 2_545 ?
Ga1 O1 Mn3 120.55(15) 1_545 2_545 ?
Cu1 O1 Mn3 120.55(15) 1_545 2_545 ?
Mn1 O1 Mn3 120.55(15) 1_545 2_545 ?
Ga2 O1 Mn3 98.73(11) 2_545 2_545 ?
Cu2 O1 Mn3 98.73(11) 2_545 2_545 ?
Mn2 O1 Mn3 98.73(11) 2_545 2_545 ?
Ga3 O1 Mn3 0.0 2_545 2_545 ?
Ga1 O1 Cu3 120.55(15) 1_545 2_545 ?
Cu1 O1 Cu3 120.55(15) 1_545 2_545 ?
Mn1 O1 Cu3 120.55(15) 1_545 2_545 ?
Ga2 O1 Cu3 98.73(11) 2_545 2_545 ?
Cu2 O1 Cu3 98.73(11) 2_545 2_545 ?
Mn2 O1 Cu3 98.73(11) 2_545 2_545 ?
Ga3 O1 Cu3 0.0 2_545 2_545 ?
Mn3 O1 Cu3 0.0 2_545 2_545 ?
Ga1 O1 Mn2 117.65(12) 1_545 2_645 ?
Cu1 O1 Mn2 117.65(12) 1_545 2_645 ?
Mn1 O1 Mn2 117.65(12) 1_545 2_645 ?
Ga2 O1 Mn2 99.45(13) 2_545 2_645 ?
Cu2 O1 Mn2 99.45(13) 2_545 2_645 ?
Mn2 O1 Mn2 99.45(13) 2_545 2_645 ?
Ga3 O1 Mn2 100.54(11) 2_545 2_645 ?
Mn3 O1 Mn2 100.54(11) 2_545 2_645 ?
Cu3 O1 Mn2 100.54(11) 2_545 2_645 ?
Ga1 O1 Ga2 117.65(12) 1_545 2_645 ?
Cu1 O1 Ga2 117.65(12) 1_545 2_645 ?
Mn1 O1 Ga2 117.65(12) 1_545 2_645 ?
Ga2 O1 Ga2 99.45(13) 2_545 2_645 ?
Cu2 O1 Ga2 99.45(13) 2_545 2_645 ?
Mn2 O1 Ga2 99.45(13) 2_545 2_645 ?
Ga3 O1 Ga2 100.54(11) 2_545 2_645 ?
Mn3 O1 Ga2 100.54(11) 2_545 2_645 ?
Cu3 O1 Ga2 100.54(11) 2_545 2_645 ?
Mn2 O1 Ga2 0.00(4) 2_645 2_645 ?
Ga1 O1 Cu2 117.65(12) 1_545 2_645 ?
Cu1 O1 Cu2 117.65(12) 1_545 2_645 ?
Mn1 O1 Cu2 117.65(12) 1_545 2_645 ?
Ga2 O1 Cu2 99.5 2_545 2_645 ?
Cu2 O1 Cu2 99.45(13) 2_545 2_645 ?
Mn2 O1 Cu2 99.5 2_545 2_645 ?
Ga3 O1 Cu2 100.54(11) 2_545 2_645 ?
Mn3 O1 Cu2 100.54(11) 2_545 2_645 ?
Cu3 O1 Cu2 100.54(11) 2_545 2_645 ?
Mn2 O1 Cu2 0.0 2_645 2_645 ?
Ga2 O1 Cu2 0.0 2_645 2_645 ?
Cu2 O2 Ga4 98.61(12) . 1_565 ?
Cu2 O2 Mn4 98.61(12) . 1_565 ?
Ga4 O2 Mn4 0.0 1_565 1_565 ?
Cu2 O2 Cu4 98.61(12) . 1_565 ?
Ga4 O2 Cu4 0.0 1_565 1_565 ?
Mn4 O2 Cu4 0.0 1_565 1_565 ?
Cu2 O2 Cu1 106.04(12) . . ?
Ga4 O2 Cu1 99.55(12) 1_565 . ?
Mn4 O2 Cu1 99.55(12) 1_565 . ?
Cu4 O2 Cu1 99.55(12) 1_565 . ?
Cu2 O2 Cu2 96.22(11) . 1_655 ?
Ga4 O2 Cu2 154.94(14) 1_565 1_655 ?
Mn4 O2 Cu2 154.94(14) 1_565 1_655 ?
Cu4 O2 Cu2 154.94(14) 1_565 1_655 ?
Cu1 O2 Cu2 95.58(11) . 1_655 ?
Cu2 O2 Ga2 96.2 . 1_655 ?
Ga4 O2 Ga2 154.94(14) 1_565 1_655 ?
Mn4 O2 Ga2 154.94(14) 1_565 1_655 ?
Cu4 O2 Ga2 154.94(14) 1_565 1_655 ?
Cu1 O2 Ga2 95.58(11) . 1_655 ?
Cu2 O2 Ga2 0.00(3) 1_655 1_655 ?
Cu2 O2 Mn2 96.2 . 1_655 ?
Ga4 O2 Mn2 154.94(14) 1_565 1_655 ?
Mn4 O2 Mn2 154.94(14) 1_565 1_655 ?
Cu4 O2 Mn2 154.94(14) 1_565 1_655 ?
Cu1 O2 Mn2 95.58(11) . 1_655 ?
Cu2 O2 Mn2 0.00(3) 1_655 1_655 ?
Ga2 O2 Mn2 0.00(3) 1_655 1_655 ?
B1 O3 Cu4 124.2(2) . . ?
B1 O3 Ga1 121.0(2) . 1_545 ?
Cu4 O3 Ga1 95.11(12) . 1_545 ?
B1 O3 Cu1 121.0(2) . 1_545 ?
Cu4 O3 Cu1 95.11(12) . 1_545 ?
Ga1 O3 Cu1 0.0 1_545 1_545 ?
B1 O3 Mn1 121.0(2) . 1_545 ?
Cu4 O3 Mn1 95.11(12) . 1_545 ?
Ga1 O3 Mn1 0.00(4) 1_545 1_545 ?
Cu1 O3 Mn1 0.00(4) 1_545 1_545 ?
B1 O3 Mn1 126.6(2) . 1_445 ?
Cu4 O3 Mn1 92.97(10) . 1_445 ?
Ga1 O3 Mn1 87.22(10) 1_545 1_445 ?
Cu1 O3 Mn1 87.22(10) 1_545 1_445 ?
Mn1 O3 Mn1 87.22(10) 1_545 1_445 ?
B1 O4 Cu3 128.1(2) 3_565 . ?
B1 O4 Cu2 128.5(2) 3_565 . ?
Cu3 O4 Cu2 94.13(10) . . ?
B1 O4 Mn3 114.7(2) 3_565 1_655 ?
Cu3 O4 Mn3 88.9 . 1_655 ?
Cu2 O4 Mn3 90.62(10) . 1_655 ?
B1 O5 Ga2 121.9(2) 2_655 1_655 ?
B1 O5 Mn2 121.9(2) 2_655 1_655 ?
Ga2 O5 Mn2 0.00(4) 1_655 1_655 ?
B1 O5 Cu2 121.9(2) 2_655 1_655 ?
Ga2 O5 Cu2 0.0 1_655 1_655 ?
Mn2 O5 Cu2 0.0 1_655 1_655 ?
B1 O5 Cu1 127.4(2) 2_655 . ?
Ga2 O5 Cu1 101.87(11) 1_655 . ?
Mn2 O5 Cu1 101.87(11) 1_655 . ?
Cu2 O5 Cu1 101.87(11) 1_655 . ?
B1 O5 Mn1 116.7(2) 2_655 1_655 ?
Ga2 O5 Mn1 88.74(10) 1_655 1_655 ?
Mn2 O5 Mn1 88.74(10) 1_655 1_655 ?
Cu2 O5 Mn1 88.74(10) 1_655 1_655 ?
Cu1 O5 Mn1 89.9 . 1_655 ?
B1 O5 Cu1 116.7(2) 2_655 1_655 ?
Ga2 O5 Cu1 88.74(10) 1_655 1_655 ?
Mn2 O5 Cu1 88.74(10) 1_655 1_655 ?
Cu2 O5 Cu1 88.74(10) 1_655 1_655 ?
Cu1 O5 Cu1 89.87(10) . 1_655 ?
Mn1 O5 Cu1 0.0 1_655 1_655 ?
B1 O5 Ga1 116.7(2) 2_655 1_655 ?
Ga2 O5 Ga1 88.74(10) 1_655 1_655 ?
Mn2 O5 Ga1 88.74(10) 1_655 1_655 ?
Cu2 O5 Ga1 88.74(10) 1_655 1_655 ?
Cu1 O5 Ga1 89.9 . 1_655 ?
Mn1 O5 Ga1 0.00(3) 1_655 1_655 ?
Cu1 O5 Ga1 0.00(3) 1_655 1_655 ?

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.254



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 2151262'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
B4 Cu8 Ga0.81 Mn3.22 O20
;
_chemical_formula_sum            'B4 Cu8 Ga0.81 Mn3.22 O20'
_chemical_formula_weight         1104.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.1667(8)
_cell_length_b                   11.995(3)
_cell_length_c                   9.406(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.229(6)
_cell_angle_gamma                90
_cell_volume                     355.16(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      2.762
_cell_measurement_theta_max      30.508

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.162
_exptl_crystal_F_000             517
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    16.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4994
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.762
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1089
_reflns_number_gt                979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+0.3787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1089
_refine_ls_number_parameters     90
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51834(16) 0.72006(5) 0.50777(6) 0.0077(2) Uani 0.751(15) 1 d . . P . .
Mn1 Mn 0.51834(16) 0.72006(5) 0.50777(6) 0.0077(2) Uani 0.199(12) 1 d . . P . .
Ga1 Ga 0.51834(16) 0.72006(5) 0.50777(6) 0.0077(2) Uani 0.050(3) 1 d . . P . .
Cu2 Cu 0.5000 0.5000 1.0000 0.0076(3) Uani 0.89(3) 2 d S . P . .
Mn2 Mn 0.5000 0.5000 1.0000 0.0076(3) Uani 0.09(2) 2 d S . P . .
Ga2 Ga 0.5000 0.5000 1.0000 0.0076(3) Uani 0.023(5) 2 d S . P . .
Cu3 Cu 0.0000 0.5000 0.5000 0.0090(3) Uani 0.59(3) 2 d S . P . .
Mn3 Mn 0.0000 0.5000 0.5000 0.0090(3) Uani 0.33(2) 2 d S . P . .
Ga3 Ga 0.0000 0.5000 0.5000 0.0090(3) Uani 0.082(5) 2 d S . P . .
Cu4 Cu 0.98740(18) 0.61996(5) 0.77052(6) 0.0090(2) Uani 0.507(18) 1 d . . P . .
Mn4 Mn 0.98740(18) 0.61996(5) 0.77052(6) 0.0090(2) Uani 0.395(14) 1 d . . P . .
Ga4 Ga 0.98740(18) 0.61996(5) 0.77052(6) 0.0090(2) Uani 0.099(4) 1 d . . P . .
B B 0.9921(16) 0.8635(4) 0.7375(6) 0.0104(9) Uani 1 1 d . . . . .
O1 O 0.4820(10) 0.6441(2) 0.9034(4) 0.0109(6) Uani 1 1 d . . . . .
O2 O 1.0601(10) 0.4629(3) 0.8399(3) 0.0112(6) Uani 1 1 d . . . . .
O3 O 0.9858(10) 0.7645(3) 0.6643(3) 0.0109(6) Uani 1 1 d . . . . .
O4 O 0.0522(10) 0.6357(2) 0.3824(4) 0.0107(6) Uani 1 1 d . . . . .
O5 O 0.5983(11) 0.5798(3) 0.6093(4) 0.0134(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 O1 1.900(3) 4_575 ?
Cu1 O5 1.938(3) . ?
Cu1 O3 2.042(3) . ?
Cu1 O4 2.053(3) . ?
Cu1 O4 2.388(3) 1_655 ?
Cu1 O3 2.415(3) 1_455 ?
Cu1 Cu4 2.9931(9) . ?
Cu1 Cu3 3.0534(8) 1_655 ?
Cu1 Mn3 3.0534(8) 1_655 ?
Cu2 O1 1.950(3) . ?
Cu2 O1 1.950(3) 3_667 ?
Cu2 O2 1.988(3) 3_767 ?
Cu2 O2 1.988(3) 1_455 ?
Cu2 Cu4 2.9333(7) 1_455 ?
Cu2 Mn4 2.9333(7) 1_455 ?
Cu2 Cu4 2.9333(7) 3_767 ?
Cu2 Mn4 2.9333(7) 3_767 ?
Cu2 Ga4 2.9333(7) 1_455 ?
Cu2 Ga4 2.9333(7) 3_767 ?
Cu2 Mn4 3.1360(8) 3_667 ?
Cu3 O5 1.969(3) 3_666 ?
Cu3 O5 1.969(3) 1_455 ?
Cu3 O4 1.985(3) . ?
Cu3 O4 1.985(3) 3_566 ?
Cu3 O5 2.267(3) 3_566 ?
Cu3 O5 2.267(3) . ?
Cu3 Ga4 2.9272(8) 3_666 ?
Cu3 Ga4 2.9272(8) 1_455 ?
Cu3 Mn4 2.9272(8) 3_666 ?
Cu3 Cu4 2.9272(8) 1_455 ?
Cu3 Cu4 2.9272(8) 3_666 ?
Cu3 Mn4 2.9272(8) 1_455 ?
Cu4 O5 1.909(3) . ?
Cu4 O1 1.917(3) 1_655 ?
Cu4 O2 1.999(3) . ?
Cu4 O3 2.001(3) . ?
Cu4 O1 2.154(4) . ?
Cu4 Ga3 2.9271(8) 1_655 ?
Cu4 Mn3 2.9271(8) 1_655 ?
Cu4 Cu3 2.9271(8) 1_655 ?
Cu4 Ga2 2.9333(7) 1_655 ?
Cu4 Cu2 2.9333(7) 1_655 ?
Cu4 Mn2 2.9333(7) 1_655 ?
B O4 1.355(6) 4_676 ?
B O3 1.372(6) . ?
B O2 1.397(6) 2_756 ?
O1 Ga1 1.900(3) 4_576 ?
O1 Mn1 1.900(3) 4_576 ?
O1 Cu1 1.900(3) 4_576 ?
O1 Ga4 1.917(3) 1_455 ?
O1 Mn4 1.917(3) 1_455 ?
O1 Cu4 1.917(3) 1_455 ?
O2 B 1.397(6) 2_746 ?
O2 Ga2 1.988(3) 1_655 ?
O2 Mn2 1.988(3) 1_655 ?
O2 Cu2 1.988(3) 1_655 ?
O3 Ga1 2.415(3) 1_655 ?
O3 Cu1 2.415(3) 1_655 ?
O3 Mn1 2.415(3) 1_655 ?
O4 B 1.355(6) 4_475 ?
O4 Cu1 2.388(3) 1_455 ?
O4 Mn1 2.388(3) 1_455 ?
O4 Ga1 2.388(3) 1_455 ?
O5 Ga3 1.969(3) 1_655 ?
O5 Mn3 1.969(3) 1_655 ?
O5 Cu3 1.969(3) 1_655 ?

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
O1 Cu1 O5 175.58(14) 4_575 . ?
O1 Cu1 O3 98.46(14) 4_575 . ?
O5 Cu1 O3 79.95(14) . . ?
O1 Cu1 O4 97.26(13) 4_575 . ?
O5 Cu1 O4 84.42(14) . . ?
O3 Cu1 O4 164.26(13) . . ?
O1 Cu1 O4 96.57(13) 4_575 1_655 ?
O5 Cu1 O4 79.29(12) . 1_655 ?
O3 Cu1 O4 88.27(12) . 1_655 ?
O4 Cu1 O4 90.63(12) . 1_655 ?
O1 Cu1 O3 96.81(13) 4_575 1_455 ?
O5 Cu1 O3 87.34(12) . 1_455 ?
O3 Cu1 O3 90.15(12) . 1_455 ?
O4 Cu1 O3 87.29(12) . 1_455 ?
O4 Cu1 O3 166.61(11) 1_655 1_455 ?
O1 Cu1 Cu4 140.14(10) 4_575 . ?
O5 Cu1 Cu4 38.56(10) . . ?
O3 Cu1 Cu4 41.71(9) . . ?
O4 Cu1 Cu4 122.56(9) . . ?
O4 Cu1 Cu4 85.61(8) 1_655 . ?
O3 Cu1 Cu4 84.38(8) 1_455 . ?
O1 Cu1 Cu3 137.02(11) 4_575 1_655 ?
O5 Cu1 Cu3 38.95(10) . 1_655 ?
O3 Cu1 Cu3 85.29(9) . 1_655 ?
O4 Cu1 Cu3 83.70(9) . 1_655 ?
O4 Cu1 Cu3 40.53(7) 1_655 1_655 ?
O3 Cu1 Cu3 126.08(8) 1_455 1_655 ?
Cu4 Cu1 Cu3 57.897(18) . 1_655 ?
O1 Cu1 Mn3 137.02(11) 4_575 1_655 ?
O5 Cu1 Mn3 38.95(10) . 1_655 ?
O3 Cu1 Mn3 85.29(9) . 1_655 ?
O4 Cu1 Mn3 83.70(9) . 1_655 ?
O4 Cu1 Mn3 40.53(7) 1_655 1_655 ?
O3 Cu1 Mn3 126.08(8) 1_455 1_655 ?
Cu4 Cu1 Mn3 57.897(18) . 1_655 ?
Cu3 Cu1 Mn3 0.0 1_655 1_655 ?
O1 Cu2 O1 180.0 . 3_667 ?
O1 Cu2 O2 97.87(14) . 3_767 ?
O1 Cu2 O2 82.13(14) 3_667 3_767 ?
O1 Cu2 O2 82.13(14) . 1_455 ?
O1 Cu2 O2 97.87(14) 3_667 1_455 ?
O2 Cu2 O2 180.0 3_767 1_455 ?
O1 Cu2 Cu4 40.24(10) . 1_455 ?
O1 Cu2 Cu4 139.76(10) 3_667 1_455 ?
O2 Cu2 Cu4 137.21(10) 3_767 1_455 ?
O2 Cu2 Cu4 42.79(10) 1_455 1_455 ?
O1 Cu2 Mn4 40.24(10) . 1_455 ?
O1 Cu2 Mn4 139.76(10) 3_667 1_455 ?
O2 Cu2 Mn4 137.21(10) 3_767 1_455 ?
O2 Cu2 Mn4 42.79(10) 1_455 1_455 ?
Cu4 Cu2 Mn4 0.00(2) 1_455 1_455 ?
O1 Cu2 Cu4 139.76(10) . 3_767 ?
O1 Cu2 Cu4 40.24(10) 3_667 3_767 ?
O2 Cu2 Cu4 42.79(10) 3_767 3_767 ?
O2 Cu2 Cu4 137.21(10) 1_455 3_767 ?
Cu4 Cu2 Cu4 180.0 1_455 3_767 ?
Mn4 Cu2 Cu4 180.0 1_455 3_767 ?
O1 Cu2 Mn4 139.76(10) . 3_767 ?
O1 Cu2 Mn4 40.24(10) 3_667 3_767 ?
O2 Cu2 Mn4 42.79(10) 3_767 3_767 ?
O2 Cu2 Mn4 137.21(10) 1_455 3_767 ?
Cu4 Cu2 Mn4 180.0 1_455 3_767 ?
Mn4 Cu2 Mn4 180.0 1_455 3_767 ?
Cu4 Cu2 Mn4 0.00(3) 3_767 3_767 ?
O1 Cu2 Ga4 40.24(10) . 1_455 ?
O1 Cu2 Ga4 139.76(10) 3_667 1_455 ?
O2 Cu2 Ga4 137.21(10) 3_767 1_455 ?
O2 Cu2 Ga4 42.79(10) 1_455 1_455 ?
Cu4 Cu2 Ga4 0.00(2) 1_455 1_455 ?
Mn4 Cu2 Ga4 0.00(2) 1_455 1_455 ?
Cu4 Cu2 Ga4 180.0 3_767 1_455 ?
Mn4 Cu2 Ga4 180.0 3_767 1_455 ?
O1 Cu2 Ga4 139.76(10) . 3_767 ?
O1 Cu2 Ga4 40.24(10) 3_667 3_767 ?
O2 Cu2 Ga4 42.79(10) 3_767 3_767 ?
O2 Cu2 Ga4 137.21(10) 1_455 3_767 ?
Cu4 Cu2 Ga4 180.0 1_455 3_767 ?
Mn4 Cu2 Ga4 180.0 1_455 3_767 ?
Cu4 Cu2 Ga4 0.00(3) 3_767 3_767 ?
Mn4 Cu2 Ga4 0.00(3) 3_767 3_767 ?
Ga4 Cu2 Ga4 180.0 1_455 3_767 ?
O1 Cu2 Mn4 137.36(10) . 3_667 ?
O1 Cu2 Mn4 42.64(10) 3_667 3_667 ?
O2 Cu2 Mn4 86.46(10) 3_767 3_667 ?
O2 Cu2 Mn4 93.54(10) 1_455 3_667 ?
Cu4 Cu2 Mn4 117.204(19) 1_455 3_667 ?
Mn4 Cu2 Mn4 117.204(19) 1_455 3_667 ?
Cu4 Cu2 Mn4 62.80(2) 3_767 3_667 ?
Mn4 Cu2 Mn4 62.80(2) 3_767 3_667 ?
Ga4 Cu2 Mn4 117.204(19) 1_455 3_667 ?
Ga4 Cu2 Mn4 62.80(2) 3_767 3_667 ?
O5 Cu3 O5 180.0 3_666 1_455 ?
O5 Cu3 O4 90.58(13) 3_666 . ?
O5 Cu3 O4 89.42(13) 1_455 . ?
O5 Cu3 O4 89.42(13) 3_666 3_566 ?
O5 Cu3 O4 90.58(13) 1_455 3_566 ?
O4 Cu3 O4 180.00(16) . 3_566 ?
O5 Cu3 O5 96.51(14) 3_666 3_566 ?
O5 Cu3 O5 83.49(14) 1_455 3_566 ?
O4 Cu3 O5 102.10(13) . 3_566 ?
O4 Cu3 O5 77.90(13) 3_566 3_566 ?
O5 Cu3 O5 83.49(14) 3_666 . ?
O5 Cu3 O5 96.51(14) 1_455 . ?
O4 Cu3 O5 77.91(13) . . ?
O4 Cu3 O5 102.09(13) 3_566 . ?
O5 Cu3 O5 180.0 3_566 . ?
O5 Cu3 Ga4 40.22(10) 3_666 3_666 ?
O5 Cu3 Ga4 139.78(10) 1_455 3_666 ?
O4 Cu3 Ga4 84.78(10) . 3_666 ?
O4 Cu3 Ga4 95.22(10) 3_566 3_666 ?
O5 Cu3 Ga4 59.19(9) 3_566 3_666 ?
O5 Cu3 Ga4 120.81(9) . 3_666 ?
O5 Cu3 Ga4 139.78(10) 3_666 1_455 ?
O5 Cu3 Ga4 40.22(10) 1_455 1_455 ?
O4 Cu3 Ga4 95.22(10) . 1_455 ?
O4 Cu3 Ga4 84.78(10) 3_566 1_455 ?
O5 Cu3 Ga4 120.81(9) 3_566 1_455 ?
O5 Cu3 Ga4 59.19(9) . 1_455 ?
Ga4 Cu3 Ga4 180.0 3_666 1_455 ?
O5 Cu3 Mn4 40.22(10) 3_666 3_666 ?
O5 Cu3 Mn4 139.78(10) 1_455 3_666 ?
O4 Cu3 Mn4 84.78(10) . 3_666 ?
O4 Cu3 Mn4 95.22(10) 3_566 3_666 ?
O5 Cu3 Mn4 59.19(9) 3_566 3_666 ?
O5 Cu3 Mn4 120.81(9) . 3_666 ?
Ga4 Cu3 Mn4 0.00(3) 3_666 3_666 ?
Ga4 Cu3 Mn4 180.0 1_455 3_666 ?
O5 Cu3 Cu4 139.78(10) 3_666 1_455 ?
O5 Cu3 Cu4 40.22(10) 1_455 1_455 ?
O4 Cu3 Cu4 95.22(10) . 1_455 ?
O4 Cu3 Cu4 84.78(10) 3_566 1_455 ?
O5 Cu3 Cu4 120.81(9) 3_566 1_455 ?
O5 Cu3 Cu4 59.19(9) . 1_455 ?
Ga4 Cu3 Cu4 180.0 3_666 1_455 ?
Ga4 Cu3 Cu4 0.0 1_455 1_455 ?
Mn4 Cu3 Cu4 180.0 3_666 1_455 ?
O5 Cu3 Cu4 40.22(10) 3_666 3_666 ?
O5 Cu3 Cu4 139.78(10) 1_455 3_666 ?
O4 Cu3 Cu4 84.78(10) . 3_666 ?
O4 Cu3 Cu4 95.22(10) 3_566 3_666 ?
O5 Cu3 Cu4 59.19(9) 3_566 3_666 ?
O5 Cu3 Cu4 120.81(9) . 3_666 ?
Ga4 Cu3 Cu4 0.0 3_666 3_666 ?
Ga4 Cu3 Cu4 180.0 1_455 3_666 ?
Mn4 Cu3 Cu4 0.0 3_666 3_666 ?
Cu4 Cu3 Cu4 180.0 1_455 3_666 ?
O5 Cu3 Mn4 139.78(10) 3_666 1_455 ?
O5 Cu3 Mn4 40.22(10) 1_455 1_455 ?
O4 Cu3 Mn4 95.22(10) . 1_455 ?
O4 Cu3 Mn4 84.78(10) 3_566 1_455 ?
O5 Cu3 Mn4 120.81(9) 3_566 1_455 ?
O5 Cu3 Mn4 59.19(9) . 1_455 ?
Ga4 Cu3 Mn4 180.0 3_666 1_455 ?
Ga4 Cu3 Mn4 0.00(3) 1_455 1_455 ?
Mn4 Cu3 Mn4 180.0 3_666 1_455 ?
Cu4 Cu3 Mn4 0.00(3) 1_455 1_455 ?
Cu4 Cu3 Mn4 180.0 3_666 1_455 ?
O5 Cu4 O1 165.31(14) . 1_655 ?
O5 Cu4 O2 93.61(14) . . ?
O1 Cu4 O2 82.66(13) 1_655 . ?
O5 Cu4 O3 81.69(14) . . ?
O1 Cu4 O3 98.78(13) 1_655 . ?
O2 Cu4 O3 166.83(13) . . ?
O5 Cu4 O1 92.20(14) . . ?
O1 Cu4 O1 101.98(16) 1_655 . ?
O2 Cu4 O1 90.20(13) . . ?
O3 Cu4 O1 102.22(13) . . ?
O5 Cu4 Ga3 41.76(10) . 1_655 ?
O1 Cu4 Ga3 123.61(11) 1_655 1_655 ?
O2 Cu4 Ga3 78.96(10) . 1_655 ?
O3 Cu4 Ga3 89.50(9) . 1_655 ?
O1 Cu4 Ga3 130.64(9) . 1_655 ?
O5 Cu4 Mn3 41.76(10) . 1_655 ?
O1 Cu4 Mn3 123.61(11) 1_655 1_655 ?
O2 Cu4 Mn3 78.96(10) . 1_655 ?
O3 Cu4 Mn3 89.50(9) . 1_655 ?
O1 Cu4 Mn3 130.64(9) . 1_655 ?
Ga3 Cu4 Mn3 0.0 1_655 1_655 ?
O5 Cu4 Cu3 41.76(10) . 1_655 ?
O1 Cu4 Cu3 123.61(11) 1_655 1_655 ?
O2 Cu4 Cu3 78.96(10) . 1_655 ?
O3 Cu4 Cu3 89.50(9) . 1_655 ?
O1 Cu4 Cu3 130.64(9) . 1_655 ?
Ga3 Cu4 Cu3 0.0 1_655 1_655 ?
Mn3 Cu4 Cu3 0.0 1_655 1_655 ?
O5 Cu4 Ga2 135.94(11) . 1_655 ?
O1 Cu4 Ga2 41.10(9) 1_655 1_655 ?
O2 Cu4 Ga2 42.48(9) . 1_655 ?
O3 Cu4 Ga2 139.80(9) . 1_655 ?
O1 Cu4 Ga2 91.47(9) . 1_655 ?
Ga3 Cu4 Ga2 109.87(2) 1_655 1_655 ?
Mn3 Cu4 Ga2 109.87(2) 1_655 1_655 ?
Cu3 Cu4 Ga2 109.87(2) 1_655 1_655 ?
O5 Cu4 Cu2 135.94(11) . 1_655 ?
O1 Cu4 Cu2 41.10(9) 1_655 1_655 ?
O2 Cu4 Cu2 42.48(9) . 1_655 ?
O3 Cu4 Cu2 139.80(9) . 1_655 ?
O1 Cu4 Cu2 91.47(9) . 1_655 ?
Ga3 Cu4 Cu2 109.87(2) 1_655 1_655 ?
Mn3 Cu4 Cu2 109.87(2) 1_655 1_655 ?
Cu3 Cu4 Cu2 109.87(2) 1_655 1_655 ?
Ga2 Cu4 Cu2 0.0 1_655 1_655 ?
O5 Cu4 Mn2 135.94(11) . 1_655 ?
O1 Cu4 Mn2 41.10(9) 1_655 1_655 ?
O2 Cu4 Mn2 42.48(9) . 1_655 ?
O3 Cu4 Mn2 139.80(9) . 1_655 ?
O1 Cu4 Mn2 91.47(9) . 1_655 ?
Ga3 Cu4 Mn2 109.87(2) 1_655 1_655 ?
Mn3 Cu4 Mn2 109.87(2) 1_655 1_655 ?
Cu3 Cu4 Mn2 109.87(2) 1_655 1_655 ?
Ga2 Cu4 Mn2 0.0 1_655 1_655 ?
Cu2 Cu4 Mn2 0.0 1_655 1_655 ?
O4 B O3 120.2(4) 4_676 . ?
O4 B O2 121.0(4) 4_676 2_756 ?
O3 B O2 118.8(4) . 2_756 ?
Ga1 O1 Mn1 0.00(4) 4_576 4_576 ?
Ga1 O1 Cu1 0.0 4_576 4_576 ?
Mn1 O1 Cu1 0.0 4_576 4_576 ?
Ga1 O1 Ga4 117.75(16) 4_576 1_455 ?
Mn1 O1 Ga4 117.75(16) 4_576 1_455 ?
Cu1 O1 Ga4 117.75(16) 4_576 1_455 ?
Ga1 O1 Mn4 117.75(16) 4_576 1_455 ?
Mn1 O1 Mn4 117.75(16) 4_576 1_455 ?
Cu1 O1 Mn4 117.75(16) 4_576 1_455 ?
Ga4 O1 Mn4 0.00(4) 1_455 1_455 ?
Ga1 O1 Cu4 117.75(16) 4_576 1_455 ?
Mn1 O1 Cu4 117.75(16) 4_576 1_455 ?
Cu1 O1 Cu4 117.75(16) 4_576 1_455 ?
Ga4 O1 Cu4 0.0 1_455 1_455 ?
Mn4 O1 Cu4 0.0 1_455 1_455 ?
Ga1 O1 Cu2 121.48(18) 4_576 . ?
Mn1 O1 Cu2 121.48(18) 4_576 . ?
Cu1 O1 Cu2 121.48(18) 4_576 . ?
Ga4 O1 Cu2 98.67(14) 1_455 . ?
Mn4 O1 Cu2 98.67(14) 1_455 . ?
Cu4 O1 Cu2 98.67(14) 1_455 . ?
Ga1 O1 Cu4 114.07(15) 4_576 . ?
Mn1 O1 Cu4 114.07(15) 4_576 . ?
Cu1 O1 Cu4 114.07(15) 4_576 . ?
Ga4 O1 Cu4 102.0 1_455 . ?
Mn4 O1 Cu4 102.0 1_455 . ?
Cu4 O1 Cu4 101.98(16) 1_455 . ?
Cu2 O1 Cu4 99.53(14) . . ?
B O2 Ga2 128.3(3) 2_746 1_655 ?
B O2 Mn2 128.3(3) 2_746 1_655 ?
Ga2 O2 Mn2 0.0 1_655 1_655 ?
B O2 Cu2 128.3(3) 2_746 1_655 ?
Ga2 O2 Cu2 0.0 1_655 1_655 ?
Mn2 O2 Cu2 0.0 1_655 1_655 ?
B O2 Cu4 129.1(3) 2_746 . ?
Ga2 O2 Cu4 94.73(14) 1_655 . ?
Mn2 O2 Cu4 94.73(14) 1_655 . ?
Cu2 O2 Cu4 94.73(14) 1_655 . ?
B O3 Cu4 120.0(3) . . ?
B O3 Cu1 123.9(3) . . ?
Cu4 O3 Cu1 95.53(13) . . ?
B O3 Ga1 121.6(3) . 1_655 ?
Cu4 O3 Ga1 98.58(13) . 1_655 ?
Cu1 O3 Ga1 90.1 . 1_655 ?
B O3 Cu1 121.6(3) . 1_655 ?
Cu4 O3 Cu1 98.58(13) . 1_655 ?
Cu1 O3 Cu1 90.15(12) . 1_655 ?
Ga1 O3 Cu1 0.0 1_655 1_655 ?
B O3 Mn1 121.6(3) . 1_655 ?
Cu4 O3 Mn1 98.58(13) . 1_655 ?
Cu1 O3 Mn1 90.1 . 1_655 ?
Ga1 O3 Mn1 0.00(4) 1_655 1_655 ?
Cu1 O3 Mn1 0.00(4) 1_655 1_655 ?
B O4 Cu3 123.7(3) 4_475 . ?
B O4 Cu1 126.0(3) 4_475 . ?
Cu3 O4 Cu1 100.49(14) . . ?
B O4 Cu1 117.6(3) 4_475 1_455 ?
Cu3 O4 Cu1 88.04(12) . 1_455 ?
Cu1 O4 Cu1 90.63(12) . 1_455 ?
B O4 Mn1 117.6(3) 4_475 1_455 ?
Cu3 O4 Mn1 88.04(12) . 1_455 ?
Cu1 O4 Mn1 90.6 . 1_455 ?
Cu1 O4 Mn1 0.000(16) 1_455 1_455 ?
B O4 Ga1 117.6(3) 4_475 1_455 ?
Cu3 O4 Ga1 88.04(12) . 1_455 ?
Cu1 O4 Ga1 90.6 . 1_455 ?
Cu1 O4 Ga1 0.000(16) 1_455 1_455 ?
Mn1 O4 Ga1 0.000(16) 1_455 1_455 ?
Cu4 O5 Cu1 102.18(16) . . ?
Cu4 O5 Ga3 98.02(15) . 1_655 ?
Cu1 O5 Ga3 102.82(15) . 1_655 ?
Cu4 O5 Mn3 98.02(15) . 1_655 ?
Cu1 O5 Mn3 102.82(15) . 1_655 ?
Ga3 O5 Mn3 0.0 1_655 1_655 ?
Cu4 O5 Cu3 98.02(15) . 1_655 ?
Cu1 O5 Cu3 102.82(15) . 1_655 ?
Ga3 O5 Cu3 0.0 1_655 1_655 ?
Mn3 O5 Cu3 0.0 1_655 1_655 ?
Cu4 O5 Cu3 154.48(18) . . ?
Cu1 O5 Cu3 94.87(14) . . ?
Ga3 O5 Cu3 96.5 1_655 . ?
Mn3 O5 Cu3 96.5 1_655 . ?
Cu3 O5 Cu3 96.51(14) 1_655 . ?

_refine_diff_density_max         2.057
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.286



