# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2087975'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode              reflection
_pd_meas_scan_method             step
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
_diffrn_radiation_type           
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator  none

_chemical_name_mineral           
;
;

_symmetry_space_group_name_H-M   Pbam

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_hall  
;
-P 2 2ab
;

_cell_length_a                   9.19375(21)
_cell_length_b                   12.33041(24)
_cell_length_c                   3.016669(51)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     341.978(12)
_chemical_formula_moiety         
;
B4 Cu Mn4 Ni7 O20
;
_chemical_formula_sum            
;
B4 Cu Mn4 Ni7 O20
;

_chemical_formula_weight         1057.38
_cell_formula_units_Z            1
_exptl_crystal_density_diffrn    5.134

_exptl_absorpt_coefficient_mu    41.943

_exptl_crystal_description       cylinder

_cell_measurement_temperature    300
_diffrn_ambient_temperature      300


_pd_char_colour                  
;
colourless
;

_cell_measurement_reflns_used    104
_cell_measurement_theta_min      4.9991668
_cell_measurement_theta_max      50.0001895
_pd_proc_number_of_points        5618
_pd_meas_2theta_range_min        9.9983336
_pd_meas_2theta_range_max        100.000379
_pd_meas_2theta_range_inc        0.0160203

_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_pref_orient_corr     
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;

_refine_ls_shift/su_max          0.01000
_refine_ls_R_I_factor            1.379
_pd_proc_ls_prof_wR_factor       1.425
_pd_proc_ls_prof_R_factor        1.124
_pd_proc_ls_prof_wR_expected     1.161
_refine_ls_goodness_of_fit_all   1.228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, y, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ni1 Ni 1 0 0 1 0.60(20)
Ni2 Ni 0.5 0 0.5 0.5 0.99(21)
Cu2 Cu 0.5 0 0.5 0.5 0.99(21)
Ni3 Ni 0.99717(52) 0.28069(20) 0 1 0.21(20)
Mn4 Mn 0.76132(42) 0.11649(33) 0.5 1 0.20(21)
B B 0.7123(26) 0.3611(24) 0.5 1 0.65(65)
O1 O 0.8935(10) 0.1445(10) 0 1 0.51(22)
O2 O 0.6525(11) 0.26122(92) 0.5 1 0.51(22)
O3 O 0.8541(12) -0.04160(92) 0.5 1 0.51(22)
O4 O 0.61125(94) 0.08315(77) 0 1 0.51(22)
O5 O 0.8724(11) 0.3568(11) -0.5 1 0.51(22)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.033(12) .
Ni1 O3 2.0827(76) .
Ni2 O4 2.0910(63) .
Ni2 O5 2.120(13) 4_645
Cu2 O4 2.0910(63) .
Cu2 O5 2.120(13) 4_645
Ni3 O1 1.931(12) .
Ni3 O2 2.1404(80) 7_555
Ni3 O4 1.9796(98) 7_555
Ni3 O5 2.1146(86) .
Mn4 O1 1.9675(66) .
Mn4 O2 2.046(12) .
Mn4 O3 2.128(12) .
Mn4 O4 2.0851(66) .
B O2 1.349(31) .
B O3 1.346(31) 4_656
B O5 1.473(26) 1_556

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O3 84.59(37) 1_555 1_555
####################################################################### 
# 
# 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 2087976'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-06-28 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 Cu Mn4 Ni7 O20
;
_chemical_formula_sum            'B4 Cu Mn4 Ni7 O20'
_chemical_formula_weight         1057.38

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

_cell_length_a                   9.1828(3)
_cell_length_b                   12.2766(3)
_cell_length_c                   3.00910(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     339.227(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6925
_cell_measurement_theta_min      2.770
_cell_measurement_theta_max      38.921

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.176
_exptl_crystal_F_000             341
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    14.718
_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            6925
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         38.921
_diffrn_reflns_theta_full        38.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             1067
_reflns_number_gt                1047
_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)+(0.0388P)²+0.4531P] 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       0.168(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1067
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_restrained_S_all      1.968
_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
Ni1 Ni 1.0000 0.0000 0.0000 0.00624(17) Uani 1 4 d S T P . .
Ni2 Ni 0.5000 0.0000 0.5000 0.00736(18) Uani 0.5 4 d S T P . .
Cu2 Cu 0.5000 0.0000 0.5000 0.00736(18) Uani 0.5 4 d S T P . .
Ni3 Ni 0.99851(4) 0.28029(4) 0.0000 0.00681(16) Uani 1 2 d S T P . .
Mn4 Mn 0.76055(5) 0.11582(4) 0.5000 0.00316(15) Uani 1 2 d S T P . .
B B 0.7235(4) 0.3621(3) 0.5000 0.0068(6) Uani 1 2 d S T P . .
O1 O 0.8939(3) 0.1436(2) 0.0000 0.0101(5) Uani 1 2 d S T P . .
O2 O 0.6476(3) 0.2642(2) 0.5000 0.0105(4) Uani 1 2 d S T P . .
O3 O 0.8517(3) -0.0415(2) 0.5000 0.0092(4) Uani 1 2 d S T P . .
O4 O 0.6129(3) 0.0805(2) 0.0000 0.0121(5) Uani 1 2 d S T P . .
O5 O 0.8738(3) 0.3596(2) -0.5000 0.0092(4) Uani 1 2 d S T P . .


_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
Ni1 O1 2.015(3) . ?
Ni1 O1 2.015(3) 5_755 ?
Ni1 O3 2.0924(18) 5_756 ?
Ni1 O3 2.0924(18) 1_554 ?
Ni1 O3 2.0924(18) 5_755 ?
Ni1 O3 2.0924(18) . ?
Ni1 Mn4 3.0200(4) . ?
Ni1 Mn4 3.0200(4) 5_756 ?
Ni1 Mn4 3.0200(4) 1_554 ?
Ni1 Mn4 3.0200(4) 5_755 ?
Ni2 O5 2.077(3) 7_566 ?
Ni2 O5 2.077(3) 3_645 ?
Ni2 O4 2.0777(19) . ?
Ni2 O4 2.0777(19) 5_655 ?
Ni2 O4 2.0777(19) 1_556 ?
Ni2 O4 2.0777(19) 5_656 ?
Ni2 Mn4 2.7832(5) . ?
Ni2 Mn4 2.7832(5) 5_656 ?
Ni2 Cu2 3.00910(10) 1_556 ?
Ni2 Cu2 3.00910(10) 1_554 ?
Ni3 O1 1.933(3) . ?
Ni3 O4 2.006(3) 7_665 ?
Ni3 O2 2.1064(18) 7_665 ?
Ni3 O2 2.1064(18) 7_664 ?
Ni3 O5 2.1265(19) 1_556 ?
Ni3 O5 2.1266(19) . ?
Ni3 Mn4 3.1113(5) 7_665 ?
Ni3 Mn4 3.1113(5) 7_664 ?
Mn4 O1 1.9697(19) 1_556 ?
Mn4 O1 1.9697(19) . ?
Mn4 O4 2.0709(19) 1_556 ?
Mn4 O4 2.0709(19) . ?
Mn4 O2 2.096(3) . ?
Mn4 O3 2.105(3) . ?
Mn4 Mn4 3.00910(10) 1_556 ?
Mn4 Mn4 3.00910(10) 1_554 ?
Mn4 Ni1 3.0200(4) 1_556 ?
B O3 1.371(4) 3_656 ?
B O5 1.381(5) 1_556 ?
B O2 1.389(5) . ?
O1 Mn4 1.9697(19) 1_554 ?
O2 Ni3 2.1063(18) 7_565 ?
O2 Ni3 2.1063(18) 7_566 ?
O3 B 1.371(4) 3_646 ?
O3 Ni1 2.0924(18) 1_556 ?
O4 Ni3 2.006(3) 7_565 ?
O4 Mn4 2.0709(19) 1_554 ?
O4 Cu2 2.0777(19) 1_554 ?
O4 Ni2 2.0777(19) 1_554 ?
O5 B 1.381(5) 1_554 ?
O5 Cu2 2.077(3) 3_655 ?
O5 Ni2 2.077(3) 3_655 ?
O5 Ni3 2.1266(19) 1_554 ?

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 Ni1 O1 180.0 . 5_755 ?
O1 Ni1 O3 95.83(9) . 5_756 ?
O1 Ni1 O3 84.17(9) 5_755 5_756 ?
O1 Ni1 O3 84.17(9) . 1_554 ?
O1 Ni1 O3 95.83(9) 5_755 1_554 ?
O3 Ni1 O3 180.00(11) 5_756 1_554 ?
O1 Ni1 O3 95.83(9) . 5_755 ?
O1 Ni1 O3 84.17(9) 5_755 5_755 ?
O3 Ni1 O3 91.95(10) 5_756 5_755 ?
O3 Ni1 O3 88.05(10) 1_554 5_755 ?
O1 Ni1 O3 84.17(9) . . ?
O1 Ni1 O3 95.83(9) 5_755 . ?
O3 Ni1 O3 88.05(10) 5_756 . ?
O3 Ni1 O3 91.95(10) 1_554 . ?
O3 Ni1 O3 180.0 5_755 . ?
O1 Ni1 Mn4 40.16(5) . . ?
O1 Ni1 Mn4 139.84(5) 5_755 . ?
O3 Ni1 Mn4 90.06(6) 5_756 . ?
O3 Ni1 Mn4 89.94(6) 1_554 . ?
O3 Ni1 Mn4 135.85(7) 5_755 . ?
O3 Ni1 Mn4 44.15(7) . . ?
O1 Ni1 Mn4 139.84(5) . 5_756 ?
O1 Ni1 Mn4 40.16(5) 5_755 5_756 ?
O3 Ni1 Mn4 44.15(7) 5_756 5_756 ?
O3 Ni1 Mn4 135.85(7) 1_554 5_756 ?
O3 Ni1 Mn4 89.94(6) 5_755 5_756 ?
O3 Ni1 Mn4 90.06(6) . 5_756 ?
Mn4 Ni1 Mn4 120.238(9) . 5_756 ?
O1 Ni1 Mn4 40.16(5) . 1_554 ?
O1 Ni1 Mn4 139.84(5) 5_755 1_554 ?
O3 Ni1 Mn4 135.85(7) 5_756 1_554 ?
O3 Ni1 Mn4 44.15(7) 1_554 1_554 ?
O3 Ni1 Mn4 90.06(6) 5_755 1_554 ?
O3 Ni1 Mn4 89.94(6) . 1_554 ?
Mn4 Ni1 Mn4 59.762(9) . 1_554 ?
Mn4 Ni1 Mn4 180.000(19) 5_756 1_554 ?
O1 Ni1 Mn4 139.84(5) . 5_755 ?
O1 Ni1 Mn4 40.16(5) 5_755 5_755 ?
O3 Ni1 Mn4 89.94(6) 5_756 5_755 ?
O3 Ni1 Mn4 90.06(6) 1_554 5_755 ?
O3 Ni1 Mn4 44.15(7) 5_755 5_755 ?
O3 Ni1 Mn4 135.85(7) . 5_755 ?
Mn4 Ni1 Mn4 180.000(12) . 5_755 ?
Mn4 Ni1 Mn4 59.762(9) 5_756 5_755 ?
Mn4 Ni1 Mn4 120.238(9) 1_554 5_755 ?
O5 Ni2 O5 180.0 7_566 3_645 ?
O5 Ni2 O4 83.31(9) 7_566 . ?
O5 Ni2 O4 96.69(9) 3_645 . ?
O5 Ni2 O4 96.69(9) 7_566 5_655 ?
O5 Ni2 O4 83.31(9) 3_645 5_655 ?
O4 Ni2 O4 87.20(11) . 5_655 ?
O5 Ni2 O4 83.31(9) 7_566 1_556 ?
O5 Ni2 O4 96.69(9) 3_645 1_556 ?
O4 Ni2 O4 92.80(11) . 1_556 ?
O4 Ni2 O4 180.0 5_655 1_556 ?
O5 Ni2 O4 96.69(9) 7_566 5_656 ?
O5 Ni2 O4 83.31(9) 3_645 5_656 ?
O4 Ni2 O4 180.0 . 5_656 ?
O4 Ni2 O4 92.80(11) 5_655 5_656 ?
O4 Ni2 O4 87.20(11) 1_556 5_656 ?
O5 Ni2 Mn4 93.18(7) 7_566 . ?
O5 Ni2 Mn4 86.82(7) 3_645 . ?
O4 Ni2 Mn4 47.76(6) . . ?
O4 Ni2 Mn4 132.24(6) 5_655 . ?
O4 Ni2 Mn4 47.76(6) 1_556 . ?
O4 Ni2 Mn4 132.24(6) 5_656 . ?
O5 Ni2 Mn4 86.82(7) 7_566 5_656 ?
O5 Ni2 Mn4 93.18(7) 3_645 5_656 ?
O4 Ni2 Mn4 132.24(6) . 5_656 ?
O4 Ni2 Mn4 47.76(6) 5_655 5_656 ?
O4 Ni2 Mn4 132.24(6) 1_556 5_656 ?
O4 Ni2 Mn4 47.76(6) 5_656 5_656 ?
Mn4 Ni2 Mn4 180.0 . 5_656 ?
O5 Ni2 Cu2 90.0 7_566 1_556 ?
O5 Ni2 Cu2 90.0 3_645 1_556 ?
O4 Ni2 Cu2 136.40(5) . 1_556 ?
O4 Ni2 Cu2 136.40(5) 5_655 1_556 ?
O4 Ni2 Cu2 43.60(5) 1_556 1_556 ?
O4 Ni2 Cu2 43.60(5) 5_656 1_556 ?
Mn4 Ni2 Cu2 90.0 . 1_556 ?
Mn4 Ni2 Cu2 90.0 5_656 1_556 ?
O5 Ni2 Cu2 90.0 7_566 1_554 ?
O5 Ni2 Cu2 90.0 3_645 1_554 ?
O4 Ni2 Cu2 43.60(5) . 1_554 ?
O4 Ni2 Cu2 43.60(5) 5_655 1_554 ?
O4 Ni2 Cu2 136.40(5) 1_556 1_554 ?
O4 Ni2 Cu2 136.40(5) 5_656 1_554 ?
Mn4 Ni2 Cu2 90.0 . 1_554 ?
Mn4 Ni2 Cu2 90.0 5_656 1_554 ?
Cu2 Ni2 Cu2 180.0 1_556 1_554 ?
O1 Ni3 O4 178.21(11) . 7_665 ?
O1 Ni3 O2 95.62(9) . 7_665 ?
O4 Ni3 O2 83.14(9) 7_665 7_665 ?
O1 Ni3 O2 95.62(9) . 7_664 ?
O4 Ni3 O2 83.14(9) 7_665 7_664 ?
O2 Ni3 O2 91.17(10) 7_665 7_664 ?
O1 Ni3 O5 97.45(9) . 1_556 ?
O4 Ni3 O5 83.81(9) 7_665 1_556 ?
O2 Ni3 O5 87.90(7) 7_665 1_556 ?
O2 Ni3 O5 166.93(11) 7_664 1_556 ?
O1 Ni3 O5 97.45(9) . . ?
O4 Ni3 O5 83.81(9) 7_665 . ?
O2 Ni3 O5 166.93(11) 7_665 . ?
O2 Ni3 O5 87.90(7) 7_664 . ?
O5 Ni3 O5 90.06(10) 1_556 . ?
O1 Ni3 Mn4 137.74(6) . 7_665 ?
O4 Ni3 Mn4 41.03(5) 7_665 7_665 ?
O2 Ni3 Mn4 42.12(7) 7_665 7_665 ?
O2 Ni3 Mn4 87.08(6) 7_664 7_665 ?
O5 Ni3 Mn4 83.49(7) 1_556 7_665 ?
O5 Ni3 Mn4 124.81(7) . 7_665 ?
O1 Ni3 Mn4 137.74(6) . 7_664 ?
O4 Ni3 Mn4 41.03(5) 7_665 7_664 ?
O2 Ni3 Mn4 87.08(6) 7_665 7_664 ?
O2 Ni3 Mn4 42.12(7) 7_664 7_664 ?
O5 Ni3 Mn4 124.81(7) 1_556 7_664 ?
O5 Ni3 Mn4 83.49(7) . 7_664 ?
Mn4 Ni3 Mn4 57.838(11) 7_665 7_664 ?
O1 Mn4 O1 99.61(13) 1_556 . ?
O1 Mn4 O4 83.58(9) 1_556 1_556 ?
O1 Mn4 O4 176.49(8) . 1_556 ?
O1 Mn4 O4 176.49(8) 1_556 . ?
O1 Mn4 O4 83.58(9) . . ?
O4 Mn4 O4 93.19(11) 1_556 . ?
O1 Mn4 O2 99.02(8) 1_556 . ?
O1 Mn4 O2 99.02(8) . . ?
O4 Mn4 O2 81.83(9) 1_556 . ?
O4 Mn4 O2 81.83(9) . . ?
O1 Mn4 O3 84.95(8) 1_556 . ?
O1 Mn4 O3 84.95(8) . . ?
O4 Mn4 O3 93.92(9) 1_556 . ?
O4 Mn4 O3 93.92(9) . . ?
O2 Mn4 O3 173.77(9) . . ?
O1 Mn4 Ni2 128.54(6) 1_556 . ?
O1 Mn4 Ni2 128.54(6) . . ?
O4 Mn4 Ni2 47.97(6) 1_556 . ?
O4 Mn4 Ni2 47.97(6) . . ?
O2 Mn4 Ni2 91.07(7) . . ?
O3 Mn4 Ni2 82.71(7) . . ?
O1 Mn4 Mn4 40.19(7) 1_556 1_556 ?
O1 Mn4 Mn4 139.81(6) . 1_556 ?
O4 Mn4 Mn4 43.41(6) 1_556 1_556 ?
O4 Mn4 Mn4 136.59(6) . 1_556 ?
O2 Mn4 Mn4 90.0 . 1_556 ?
O3 Mn4 Mn4 90.0 . 1_556 ?
Ni2 Mn4 Mn4 90.0 . 1_556 ?
O1 Mn4 Mn4 139.81(7) 1_556 1_554 ?
O1 Mn4 Mn4 40.19(6) . 1_554 ?
O4 Mn4 Mn4 136.59(6) 1_556 1_554 ?
O4 Mn4 Mn4 43.41(6) . 1_554 ?
O2 Mn4 Mn4 90.0 . 1_554 ?
O3 Mn4 Mn4 90.0 . 1_554 ?
Ni2 Mn4 Mn4 90.0 . 1_554 ?
Mn4 Mn4 Mn4 180.0 1_556 1_554 ?
O1 Mn4 Ni1 41.28(7) 1_556 1_556 ?
O1 Mn4 Ni1 90.55(7) . 1_556 ?
O4 Mn4 Ni1 90.92(7) 1_556 1_556 ?
O4 Mn4 Ni1 137.73(8) . 1_556 ?
O2 Mn4 Ni1 140.30(5) . 1_556 ?
O3 Mn4 Ni1 43.82(5) . 1_556 ?
Ni2 Mn4 Ni1 112.667(14) . 1_556 ?
Mn4 Mn4 Ni1 60.119(4) 1_556 1_556 ?
Mn4 Mn4 Ni1 119.881(4) 1_554 1_556 ?
O1 Mn4 Ni1 90.55(7) 1_556 . ?
O1 Mn4 Ni1 41.28(7) . . ?
O4 Mn4 Ni1 137.73(8) 1_556 . ?
O4 Mn4 Ni1 90.92(7) . . ?
O2 Mn4 Ni1 140.30(5) . . ?
O3 Mn4 Ni1 43.82(5) . . ?
Ni2 Mn4 Ni1 112.667(14) . . ?
Mn4 Mn4 Ni1 119.881(4) 1_556 . ?
Mn4 Mn4 Ni1 60.119(4) 1_554 . ?
Ni1 Mn4 Ni1 59.762(9) 1_556 . ?
O3 B O5 121.5(3) 3_656 1_556 ?
O3 B O2 119.6(3) 3_656 . ?
O5 B O2 118.9(3) 1_556 . ?
Ni3 O1 Mn4 117.35(8) . 1_554 ?
Ni3 O1 Mn4 117.35(8) . . ?
Mn4 O1 Mn4 99.61(13) 1_554 . ?
Ni3 O1 Ni1 121.28(15) . . ?
Mn4 O1 Ni1 98.56(9) 1_554 . ?
Mn4 O1 Ni1 98.56(9) . . ?
B O2 Mn4 120.2(2) . . ?
B O2 Ni3 123.41(13) . 7_565 ?
Mn4 O2 Ni3 95.52(9) . 7_565 ?
B O2 Ni3 123.41(13) . 7_566 ?
Mn4 O2 Ni3 95.52(9) . 7_566 ?
Ni3 O2 Ni3 91.17(10) 7_565 7_566 ?
B O3 Ni1 122.56(13) 3_646 1_556 ?
B O3 Ni1 122.56(13) 3_646 . ?
Ni1 O3 Ni1 91.95(10) 1_556 . ?
B O3 Mn4 126.3(2) 3_646 . ?
Ni1 O3 Mn4 92.03(8) 1_556 . ?
Ni1 O3 Mn4 92.03(8) . . ?
Ni3 O4 Mn4 99.48(10) 7_565 . ?
Ni3 O4 Mn4 99.48(10) 7_565 1_554 ?
Mn4 O4 Mn4 93.19(11) . 1_554 ?
Ni3 O4 Cu2 98.27(10) 7_565 1_554 ?
Mn4 O4 Cu2 162.24(15) . 1_554 ?
Mn4 O4 Cu2 84.27(2) 1_554 1_554 ?
Ni3 O4 Ni2 98.27(10) 7_565 1_554 ?
Mn4 O4 Ni2 162.24(15) . 1_554 ?
Mn4 O4 Ni2 84.27(2) 1_554 1_554 ?
Cu2 O4 Ni2 0.0 1_554 1_554 ?
Ni3 O4 Ni2 98.27(10) 7_565 . ?
Mn4 O4 Ni2 84.27(2) . . ?
Mn4 O4 Ni2 162.24(15) 1_554 . ?
Cu2 O4 Ni2 92.8 1_554 . ?
Ni2 O4 Ni2 92.80(11) 1_554 . ?
B O5 Cu2 122.6(2) 1_554 3_655 ?
B O5 Ni2 122.6(2) 1_554 3_655 ?
Cu2 O5 Ni2 0.0 3_655 3_655 ?
B O5 Ni3 123.25(12) 1_554 . ?
Cu2 O5 Ni3 94.56(9) 3_655 . ?
Ni2 O5 Ni3 94.56(9) 3_655 . ?
B O5 Ni3 123.25(12) 1_554 1_554 ?
Cu2 O5 Ni3 94.56(9) 3_655 1_554 ?
Ni2 O5 Ni3 94.56(9) 3_655 1_554 ?
Ni3 O5 Ni3 90.06(10) . 1_554 ?

_refine_diff_density_max         4.214
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.384
####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 2087977'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-06-28 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         
;
B2 Cu Mn2 Ni3 O10
;
_chemical_formula_sum            'B2 Cu Mn2 Ni3 O10'
_chemical_formula_weight         531.12

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

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

_cell_length_a                   9.1735(2)
_cell_length_b                   12.2939(3)
_cell_length_c                   3.00180(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     338.537(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6734
_cell_measurement_theta_min      2.770
_cell_measurement_theta_max      38.873

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.210
_exptl_crystal_F_000             341
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    14.928
_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            6734
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.770
_diffrn_reflns_theta_max         38.873
_diffrn_reflns_theta_full        38.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             1063
_reflns_number_gt                1045
_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)+(0.0388P)²+0.4531P] 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       0.173(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1063
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   2.021
_refine_ls_restrained_S_all      2.021
_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
Ni1 Ni 1.0000 0.0000 0.0000 0.00577(18) Uani 1 4 d S T P . .
Ni2 Ni 0.5000 0.0000 0.5000 0.00608(18) Uani 1 4 d S T P . .
Ni3 Ni 0.99801(4) 0.28044(4) 0.0000 0.00701(17) Uani 0.5 2 d S T P . .
Cu3 Cu 0.99801(4) 0.28044(4) 0.0000 0.00701(17) Uani 0.5 2 d S T P . .
Mn4 Mn 0.76017(5) 0.11545(4) 0.5000 0.00273(16) Uani 1 2 d S T P . .
B B 0.7238(4) 0.3621(3) 0.5000 0.0064(6) Uani 1 2 d S T P . .
O1 O 0.8935(3) 0.1434(2) 0.0000 0.0092(5) Uani 1 2 d S T P . .
O2 O 0.6467(3) 0.2641(2) 0.5000 0.0094(4) Uani 1 2 d S T P . .
O3 O 0.8522(3) -0.0419(2) 0.5000 0.0083(4) Uani 1 2 d S T P . .
O4 O 0.6130(3) 0.0801(2) 0.0000 0.0109(5) Uani 1 2 d S T P . .
O5 O 0.8736(3) 0.3590(2) -0.5000 0.0084(5) Uani 1 2 d S T P . .


_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
Ni1 O1 2.015(3) . ?
Ni1 O1 2.016(3) 5_755 ?
Ni1 O3 2.0875(18) 5_756 ?
Ni1 O3 2.0875(18) 1_554 ?
Ni1 O3 2.0875(18) . ?
Ni1 O3 2.0875(18) 5_755 ?
Ni1 Mn4 3.0178(4) . ?
Ni1 Mn4 3.0178(4) 5_756 ?
Ni1 Mn4 3.0178(4) 1_554 ?
Ni1 Mn4 3.0178(4) 5_755 ?
Ni2 O4 2.0726(19) . ?
Ni2 O4 2.0727(19) 5_655 ?
Ni2 O4 2.0727(19) 1_556 ?
Ni2 O4 2.0727(19) 5_656 ?
Ni2 O5 2.085(3) 7_566 ?
Ni2 O5 2.085(3) 3_645 ?
Ni2 Mn4 2.7768(5) . ?
Ni2 Mn4 2.7769(5) 5_656 ?
Ni3 O1 1.938(3) . ?
Ni3 O4 2.013(3) 7_665 ?
Ni3 O2 2.1005(18) 7_665 ?
Ni3 O2 2.1005(18) 7_664 ?
Ni3 O5 2.1187(19) . ?
Ni3 O5 2.1187(19) 1_556 ?
Ni3 Cu3 3.00180(10) 1_554 ?
Ni3 Cu3 3.00180(10) 1_556 ?
Ni3 Mn4 3.1105(5) 7_665 ?
Ni3 Mn4 3.1105(5) 7_664 ?
Mn4 O1 1.9665(19) 1_556 ?
Mn4 O1 1.9665(19) . ?
Mn4 O4 2.0653(19) . ?
Mn4 O4 2.0653(19) 1_556 ?
Mn4 O2 2.103(3) . ?
Mn4 O3 2.111(3) . ?
Mn4 Mn4 3.00180(9) 1_556 ?
Mn4 Mn4 3.00180(10) 1_554 ?
Mn4 Ni1 3.0178(4) 1_556 ?
Mn4 Cu3 3.1105(5) 7_565 ?
B O3 1.370(5) 3_656 ?
B O2 1.397(5) . ?
B O5 1.375(5) 1_556 ?
O1 Mn4 1.9665(19) 1_554 ?
O2 Cu3 2.1005(18) 7_565 ?
O2 Ni3 2.1005(18) 7_565 ?
O2 Cu3 2.1005(18) 7_566 ?
O2 Ni3 2.1005(18) 7_566 ?
O3 B 1.370(5) 3_646 ?
O3 Ni1 2.0875(18) 1_556 ?
O4 Cu3 2.013(3) 7_565 ?
O4 Ni3 2.013(3) 7_565 ?
O4 Mn4 2.0653(19) 1_554 ?
O4 Ni2 2.0726(19) 1_554 ?
O5 B 1.375(5) 1_554 ?
O5 Ni2 2.085(3) 3_655 ?
O5 Ni3 2.1187(19) 1_554 ?
O5 Cu3 2.1187(19) 1_554 ?

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 Ni1 O1 180.0 . 5_755 ?
O1 Ni1 O3 95.67(9) . 5_756 ?
O1 Ni1 O3 84.33(9) 5_755 5_756 ?
O1 Ni1 O3 84.33(9) . 1_554 ?
O1 Ni1 O3 95.67(9) 5_755 1_554 ?
O3 Ni1 O3 180.00(11) 5_756 1_554 ?
O1 Ni1 O3 84.33(9) . . ?
O1 Ni1 O3 95.67(9) 5_755 . ?
O3 Ni1 O3 88.06(10) 5_756 . ?
O3 Ni1 O3 91.94(10) 1_554 . ?
O1 Ni1 O3 95.67(9) . 5_755 ?
O1 Ni1 O3 84.33(9) 5_755 5_755 ?
O3 Ni1 O3 91.94(10) 5_756 5_755 ?
O3 Ni1 O3 88.06(10) 1_554 5_755 ?
O3 Ni1 O3 180.0 . 5_755 ?
O1 Ni1 Mn4 40.12(5) . . ?
O1 Ni1 Mn4 139.88(5) 5_755 . ?
O3 Ni1 Mn4 89.99(6) 5_756 . ?
O3 Ni1 Mn4 90.01(6) 1_554 . ?
O3 Ni1 Mn4 44.35(7) . . ?
O3 Ni1 Mn4 135.65(7) 5_755 . ?
O1 Ni1 Mn4 139.88(5) . 5_756 ?
O1 Ni1 Mn4 40.12(5) 5_755 5_756 ?
O3 Ni1 Mn4 44.35(7) 5_756 5_756 ?
O3 Ni1 Mn4 135.65(7) 1_554 5_756 ?
O3 Ni1 Mn4 89.99(6) . 5_756 ?
O3 Ni1 Mn4 90.01(6) 5_755 5_756 ?
Mn4 Ni1 Mn4 120.351(9) . 5_756 ?
O1 Ni1 Mn4 40.12(5) . 1_554 ?
O1 Ni1 Mn4 139.88(5) 5_755 1_554 ?
O3 Ni1 Mn4 135.65(7) 5_756 1_554 ?
O3 Ni1 Mn4 44.35(7) 1_554 1_554 ?
O3 Ni1 Mn4 90.01(6) . 1_554 ?
O3 Ni1 Mn4 89.99(6) 5_755 1_554 ?
Mn4 Ni1 Mn4 59.649(9) . 1_554 ?
Mn4 Ni1 Mn4 180.00(2) 5_756 1_554 ?
O1 Ni1 Mn4 139.88(5) . 5_755 ?
O1 Ni1 Mn4 40.12(5) 5_755 5_755 ?
O3 Ni1 Mn4 90.01(6) 5_756 5_755 ?
O3 Ni1 Mn4 89.99(6) 1_554 5_755 ?
O3 Ni1 Mn4 135.65(7) . 5_755 ?
O3 Ni1 Mn4 44.35(7) 5_755 5_755 ?
Mn4 Ni1 Mn4 180.0 . 5_755 ?
Mn4 Ni1 Mn4 59.649(9) 5_756 5_755 ?
Mn4 Ni1 Mn4 120.351(9) 1_554 5_755 ?
O4 Ni2 O4 87.20(11) . 5_655 ?
O4 Ni2 O4 92.80(11) . 1_556 ?
O4 Ni2 O4 180.00(14) 5_655 1_556 ?
O4 Ni2 O4 180.0 . 5_656 ?
O4 Ni2 O4 92.80(11) 5_655 5_656 ?
O4 Ni2 O4 87.20(11) 1_556 5_656 ?
O4 Ni2 O5 83.29(9) . 7_566 ?
O4 Ni2 O5 96.71(9) 5_655 7_566 ?
O4 Ni2 O5 83.29(9) 1_556 7_566 ?
O4 Ni2 O5 96.71(9) 5_656 7_566 ?
O4 Ni2 O5 96.71(9) . 3_645 ?
O4 Ni2 O5 83.29(9) 5_655 3_645 ?
O4 Ni2 O5 96.71(9) 1_556 3_645 ?
O4 Ni2 O5 83.29(9) 5_656 3_645 ?
O5 Ni2 O5 180.0 7_566 3_645 ?
O4 Ni2 Mn4 47.74(6) . . ?
O4 Ni2 Mn4 132.26(6) 5_655 . ?
O4 Ni2 Mn4 47.74(6) 1_556 . ?
O4 Ni2 Mn4 132.26(6) 5_656 . ?
O5 Ni2 Mn4 93.05(7) 7_566 . ?
O5 Ni2 Mn4 86.95(7) 3_645 . ?
O4 Ni2 Mn4 132.26(6) . 5_656 ?
O4 Ni2 Mn4 47.74(6) 5_655 5_656 ?
O4 Ni2 Mn4 132.26(6) 1_556 5_656 ?
O4 Ni2 Mn4 47.74(6) 5_656 5_656 ?
O5 Ni2 Mn4 86.95(7) 7_566 5_656 ?
O5 Ni2 Mn4 93.05(7) 3_645 5_656 ?
Mn4 Ni2 Mn4 180.0 . 5_656 ?
O1 Ni3 O4 178.05(11) . 7_665 ?
O1 Ni3 O2 95.43(9) . 7_665 ?
O4 Ni3 O2 83.21(9) 7_665 7_665 ?
O1 Ni3 O2 95.43(9) . 7_664 ?
O4 Ni3 O2 83.21(9) 7_665 7_664 ?
O2 Ni3 O2 91.21(10) 7_665 7_664 ?
O1 Ni3 O5 97.47(9) . . ?
O4 Ni3 O5 83.90(9) 7_665 . ?
O2 Ni3 O5 167.10(11) 7_665 . ?
O2 Ni3 O5 87.84(7) 7_664 . ?
O1 Ni3 O5 97.47(9) . 1_556 ?
O4 Ni3 O5 83.90(9) 7_665 1_556 ?
O2 Ni3 O5 87.84(7) 7_665 1_556 ?
O2 Ni3 O5 167.10(11) 7_664 1_556 ?
O5 Ni3 O5 90.21(10) . 1_556 ?
O1 Ni3 Cu3 90.0 . 1_554 ?
O4 Ni3 Cu3 90.0 7_665 1_554 ?
O2 Ni3 Cu3 135.60(5) 7_665 1_554 ?
O2 Ni3 Cu3 44.39(5) 7_664 1_554 ?
O5 Ni3 Cu3 44.89(5) . 1_554 ?
O5 Ni3 Cu3 135.11(5) 1_556 1_554 ?
O1 Ni3 Cu3 90.0 . 1_556 ?
O4 Ni3 Cu3 90.0 7_665 1_556 ?
O2 Ni3 Cu3 44.39(5) 7_665 1_556 ?
O2 Ni3 Cu3 135.61(5) 7_664 1_556 ?
O5 Ni3 Cu3 135.11(5) . 1_556 ?
O5 Ni3 Cu3 44.89(5) 1_556 1_556 ?
Cu3 Ni3 Cu3 180.0 1_554 1_556 ?
O1 Ni3 Mn4 137.73(6) . 7_665 ?
O4 Ni3 Mn4 40.93(5) 7_665 7_665 ?
O2 Ni3 Mn4 42.30(7) 7_665 7_665 ?
O2 Ni3 Mn4 87.13(7) 7_664 7_665 ?
O5 Ni3 Mn4 124.80(7) . 7_665 ?
O5 Ni3 Mn4 83.51(7) 1_556 7_665 ?
Cu3 Ni3 Mn4 118.851(6) 1_554 7_665 ?
Cu3 Ni3 Mn4 61.149(6) 1_556 7_665 ?
O1 Ni3 Mn4 137.73(6) . 7_664 ?
O4 Ni3 Mn4 40.93(5) 7_665 7_664 ?
O2 Ni3 Mn4 87.13(7) 7_665 7_664 ?
O2 Ni3 Mn4 42.30(7) 7_664 7_664 ?
O5 Ni3 Mn4 83.51(7) . 7_664 ?
O5 Ni3 Mn4 124.80(7) 1_556 7_664 ?
Cu3 Ni3 Mn4 61.149(6) 1_554 7_664 ?
Cu3 Ni3 Mn4 118.851(6) 1_556 7_664 ?
Mn4 Ni3 Mn4 57.702(11) 7_665 7_664 ?
O1 Mn4 O1 99.50(13) 1_556 . ?
O1 Mn4 O4 176.55(8) 1_556 . ?
O1 Mn4 O4 83.62(9) . . ?
O1 Mn4 O4 83.62(9) 1_556 1_556 ?
O1 Mn4 O4 176.55(8) . 1_556 ?
O4 Mn4 O4 93.22(11) . 1_556 ?
O1 Mn4 O2 98.98(9) 1_556 . ?
O1 Mn4 O2 98.98(9) . . ?
O4 Mn4 O2 81.90(9) . . ?
O4 Mn4 O2 81.90(9) 1_556 . ?
O1 Mn4 O3 84.92(9) 1_556 . ?
O1 Mn4 O3 84.92(9) . . ?
O4 Mn4 O3 93.93(9) . . ?
O4 Mn4 O3 93.93(9) 1_556 . ?
O2 Mn4 O3 173.89(10) . . ?
O1 Mn4 Ni2 128.61(6) 1_556 . ?
O1 Mn4 Ni2 128.61(6) . . ?
O4 Mn4 Ni2 47.96(6) . . ?
O4 Mn4 Ni2 47.96(6) 1_556 . ?
O2 Mn4 Ni2 91.06(7) . . ?
O3 Mn4 Ni2 82.83(7) . . ?
O1 Mn4 Mn4 40.25(7) 1_556 1_556 ?
O1 Mn4 Mn4 139.75(7) . 1_556 ?
O4 Mn4 Mn4 136.61(6) . 1_556 ?
O4 Mn4 Mn4 43.39(6) 1_556 1_556 ?
O2 Mn4 Mn4 90.0 . 1_556 ?
O3 Mn4 Mn4 90.0 . 1_556 ?
Ni2 Mn4 Mn4 90.0 . 1_556 ?
O1 Mn4 Mn4 139.75(7) 1_556 1_554 ?
O1 Mn4 Mn4 40.25(7) . 1_554 ?
O4 Mn4 Mn4 43.39(6) . 1_554 ?
O4 Mn4 Mn4 136.61(6) 1_556 1_554 ?
O2 Mn4 Mn4 90.0 . 1_554 ?
O3 Mn4 Mn4 90.0 . 1_554 ?
Ni2 Mn4 Mn4 90.0 . 1_554 ?
Mn4 Mn4 Mn4 180.0 1_556 1_554 ?
O1 Mn4 Ni1 41.33(7) 1_556 1_556 ?
O1 Mn4 Ni1 90.48(7) . 1_556 ?
O4 Mn4 Ni1 137.66(8) . 1_556 ?
O4 Mn4 Ni1 90.93(7) 1_556 1_556 ?
O2 Mn4 Ni1 140.31(5) . 1_556 ?
O3 Mn4 Ni1 43.74(5) . 1_556 ?
Ni2 Mn4 Ni1 112.719(14) . 1_556 ?
Mn4 Mn4 Ni1 60.176(5) 1_556 1_556 ?
Mn4 Mn4 Ni1 119.825(5) 1_554 1_556 ?
O1 Mn4 Ni1 90.48(7) 1_556 . ?
O1 Mn4 Ni1 41.33(7) . . ?
O4 Mn4 Ni1 90.93(7) . . ?
O4 Mn4 Ni1 137.66(8) 1_556 . ?
O2 Mn4 Ni1 140.31(5) . . ?
O3 Mn4 Ni1 43.74(5) . . ?
Ni2 Mn4 Ni1 112.719(14) . . ?
Mn4 Mn4 Ni1 119.825(5) 1_556 . ?
Mn4 Mn4 Ni1 60.176(5) 1_554 . ?
Ni1 Mn4 Ni1 59.649(9) 1_556 . ?
O1 Mn4 Cu3 141.01(8) 1_556 7_565 ?
O1 Mn4 Cu3 92.34(7) . 7_565 ?
O4 Mn4 Cu3 39.68(8) . 7_565 ?
O4 Mn4 Cu3 86.08(7) 1_556 7_565 ?
O2 Mn4 Cu3 42.24(5) . 7_565 ?
O3 Mn4 Cu3 133.34(6) . 7_565 ?
Ni2 Mn4 Cu3 62.985(12) . 7_565 ?
Mn4 Mn4 Cu3 118.851(6) 1_556 7_565 ?
Mn4 Mn4 Cu3 61.149(6) 1_554 7_565 ?
Ni1 Mn4 Cu3 175.702(19) 1_556 7_565 ?
Ni1 Mn4 Cu3 121.146(4) . 7_565 ?
O3 B O2 119.0(3) 3_656 . ?
O3 B O5 122.1(3) 3_656 1_556 ?
O2 B O5 118.8(3) . 1_556 ?
Ni3 O1 Mn4 117.35(9) . 1_554 ?
Ni3 O1 Mn4 117.36(9) . . ?
Mn4 O1 Mn4 99.50(13) 1_554 . ?
Ni3 O1 Ni1 121.37(15) . . ?
Mn4 O1 Ni1 98.55(9) 1_554 . ?
Mn4 O1 Ni1 98.55(9) . . ?
B O2 Mn4 119.9(2) . . ?
B O2 Cu3 123.59(13) . 7_565 ?
Mn4 O2 Cu3 95.46(9) . 7_565 ?
B O2 Ni3 123.59(13) . 7_565 ?
Mn4 O2 Ni3 95.46(9) . 7_565 ?
Cu3 O2 Ni3 0.0 7_565 7_565 ?
B O2 Cu3 123.59(13) . 7_566 ?
Mn4 O2 Cu3 95.46(9) . 7_566 ?
Cu3 O2 Cu3 91.21(10) 7_565 7_566 ?
Ni3 O2 Cu3 91.21(10) 7_565 7_566 ?
B O2 Ni3 123.59(13) . 7_566 ?
Mn4 O2 Ni3 95.46(9) . 7_566 ?
Cu3 O2 Ni3 91.2 7_565 7_566 ?
Ni3 O2 Ni3 91.21(10) 7_565 7_566 ?
Cu3 O2 Ni3 0.0 7_566 7_566 ?
B O3 Ni1 122.89(13) 3_646 1_556 ?
B O3 Ni1 122.89(13) 3_646 . ?
Ni1 O3 Ni1 91.94(10) 1_556 . ?
B O3 Mn4 125.9(2) 3_646 . ?
Ni1 O3 Mn4 91.91(9) 1_556 . ?
Ni1 O3 Mn4 91.91(9) . . ?
Cu3 O4 Ni3 0.0 7_565 7_565 ?
Cu3 O4 Mn4 99.39(10) 7_565 . ?
Ni3 O4 Mn4 99.39(10) 7_565 . ?
Cu3 O4 Mn4 99.39(10) 7_565 1_554 ?
Ni3 O4 Mn4 99.39(10) 7_565 1_554 ?
Mn4 O4 Mn4 93.22(11) . 1_554 ?
Cu3 O4 Ni2 98.21(10) 7_565 1_554 ?
Ni3 O4 Ni2 98.21(10) 7_565 1_554 ?
Mn4 O4 Ni2 162.39(16) . 1_554 ?
Mn4 O4 Ni2 84.30(2) 1_554 1_554 ?
Cu3 O4 Ni2 98.21(10) 7_565 . ?
Ni3 O4 Ni2 98.21(10) 7_565 . ?
Mn4 O4 Ni2 84.30(2) . . ?
Mn4 O4 Ni2 162.39(16) 1_554 . ?
Ni2 O4 Ni2 92.80(11) 1_554 . ?
B O5 Ni2 122.2(2) 1_554 3_655 ?
B O5 Ni3 123.44(13) 1_554 . ?
Ni2 O5 Ni3 94.56(9) 3_655 . ?
B O5 Ni3 123.44(13) 1_554 1_554 ?
Ni2 O5 Ni3 94.56(9) 3_655 1_554 ?
Ni3 O5 Ni3 90.21(10) . 1_554 ?
B O5 Cu3 123.44(13) 1_554 1_554 ?
Ni2 O5 Cu3 94.56(9) 3_655 1_554 ?
Ni3 O5 Cu3 90.2 . 1_554 ?
Ni3 O5 Cu3 0.000(19) 1_554 1_554 ?

_refine_diff_density_max         3.999
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.372

