#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4333634
loop_
_publ_author_name
'Stanislav S. Stoyko'
'Krishna K. Ramachandran'
'C. Scott Mullen'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Rare-Earth Manganese Copper Pnictides RE2Mn3Cu9Pn7 (Pn = P, As):
 Quaternary Ordered Variants of the Zr2Fe12P7-Type Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1040
_journal_page_last               1046
_journal_paper_doi               10.1021/ic3023375
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Nd2 Mn3 Cu9 As7'
_chemical_formula_sum            'As7 Cu9 Mn3 Nd2'
_chemical_formula_weight         1549.60
_chemical_name_common
;
 neodymium manganese copper arsenide (2/3/9/7)
;
_chemical_name_systematic
;
 neodymium manganese copper arsenide (2/3/9/7)
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.9130(3)
_cell_length_b                   9.9130(3)
_cell_length_c                   3.96110(10)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.20
_cell_measurement_theta_min      2.37
_cell_volume                     337.098(17)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4797
_diffrn_reflns_theta_full        33.23
_diffrn_reflns_theta_max         33.23
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    41.122
_exptl_absorpt_correction_T_max  0.2646
_exptl_absorpt_correction_T_min  0.0309
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.633
_exptl_crystal_description       needle
_exptl_crystal_F_000             687
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.072
_refine_diff_density_min         -3.893
_refine_diff_density_rms         1.449
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_coef       0.0378(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                960
_reflns_number_total             962
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_11.cif
_cod_data_source_block           nd2mn3cu9as7
_cod_database_code               4333634
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.3333 0.6667 0.0000 0.00581(12) Uani 1 6 d S
Nd2 Nd 0.6667 0.3333 0.5000 0.00674(12) Uani 1 6 d S
Cu1 Cu 0.42415(9) 0.04738(9) 0.0000 0.00909(16) Uani 1 2 d S
Cu2 Cu 0.16376(9) 0.28374(9) 0.0000 0.00803(14) Uani 1 2 d S
Cu3 Cu 0.38240(10) 0.42522(10) 0.5000 0.00909(16) Uani 1 2 d S
Mn4 Mn 0.22023(13) 0.09749(13) 0.5000 0.0126(2) Uani 1 2 d S
As1 As 0.41950(7) 0.29492(8) 0.0000 0.00591(13) Uani 1 2 d S
As2 As 0.12355(7) 0.41631(7) 0.5000 0.00603(12) Uani 1 2 d S
As3 As 0.0000 0.0000 0.0000 0.00607(18) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
As2 Nd1 As2 82.160(11) . 3_565
As2 Nd1 As2 135.409(6) . 3_564
As2 Nd1 As2 81.289(15) 3_565 3_564
As2 Nd1 As2 81.289(15) . 1_554
As2 Nd1 As2 135.409(5) 3_565 1_554
As2 Nd1 As2 82.160(11) 3_564 1_554
As2 Nd1 As2 82.160(11) . 2_665
As2 Nd1 As2 82.160(12) 3_565 2_665
As2 Nd1 As2 135.409(5) 3_564 2_665
As2 Nd1 As2 135.409(5) 1_554 2_665
As2 Nd1 As2 135.409(5) . 2_664
As2 Nd1 As2 135.409(6) 3_565 2_664
As2 Nd1 As2 82.160(11) 3_564 2_664
As2 Nd1 As2 82.160(11) 1_554 2_664
As2 Nd1 As2 81.289(15) 2_665 2_664
As2 Nd1 Cu2 93.720(16) . 3_565
As2 Nd1 Cu2 46.596(11) 3_565 3_565
As2 Nd1 Cu2 46.596(11) 3_564 3_565
As2 Nd1 Cu2 93.720(16) 1_554 3_565
As2 Nd1 Cu2 128.482(12) 2_665 3_565
As2 Nd1 Cu2 128.482(12) 2_664 3_565
As2 Nd1 Cu2 128.482(12) . 2_665
As2 Nd1 Cu2 93.720(16) 3_565 2_665
As2 Nd1 Cu2 93.720(16) 3_564 2_665
As2 Nd1 Cu2 128.482(12) 1_554 2_665
As2 Nd1 Cu2 46.596(11) 2_665 2_665
As2 Nd1 Cu2 46.596(11) 2_664 2_665
Cu2 Nd1 Cu2 120.0 3_565 2_665
As2 Nd1 Cu2 46.596(11) . .
As2 Nd1 Cu2 128.482(12) 3_565 .
As2 Nd1 Cu2 128.482(12) 3_564 .
As2 Nd1 Cu2 46.596(11) 1_554 .
As2 Nd1 Cu2 93.719(16) 2_665 .
As2 Nd1 Cu2 93.719(16) 2_664 .
Cu2 Nd1 Cu2 120.0 3_565 .
Cu2 Nd1 Cu2 120.0 2_665 .
As2 Nd1 Cu3 94.571(14) . 3_564
As2 Nd1 Cu3 94.991(16) 3_565 3_564
As2 Nd1 Cu3 46.442(18) 3_564 3_564
As2 Nd1 Cu3 45.860(19) 1_554 3_564
As2 Nd1 Cu3 175.910(12) 2_665 3_564
As2 Nd1 Cu3 102.789(10) 2_664 3_564
Cu2 Nd1 Cu3 49.044(15) 3_565 3_564
Cu2 Nd1 Cu3 136.861(11) 2_665 3_564
Cu2 Nd1 Cu3 85.744(17) . 3_564
As2 Nd1 Cu3 102.788(10) . 2_665
As2 Nd1 Cu3 45.860(19) 3_565 2_665
As2 Nd1 Cu3 94.571(14) 3_564 2_665
As2 Nd1 Cu3 175.910(12) 1_554 2_665
As2 Nd1 Cu3 46.442(18) 2_665 2_665
As2 Nd1 Cu3 94.991(16) 2_664 2_665
Cu2 Nd1 Cu3 85.744(17) 3_565 2_665
Cu2 Nd1 Cu3 49.044(15) 2_665 2_665
Cu2 Nd1 Cu3 136.861(11) . 2_665
Cu3 Nd1 Cu3 132.646(5) 3_564 2_665
As2 Nd1 Cu3 45.861(19) . 3_565
As2 Nd1 Cu3 46.442(18) 3_565 3_565
As2 Nd1 Cu3 94.991(16) 3_564 3_565
As2 Nd1 Cu3 94.571(14) 1_554 3_565
As2 Nd1 Cu3 102.789(10) 2_665 3_565
As2 Nd1 Cu3 175.910(12) 2_664 3_565
Cu2 Nd1 Cu3 49.044(15) 3_565 3_565
Cu2 Nd1 Cu3 136.861(11) 2_665 3_565
Cu2 Nd1 Cu3 85.744(17) . 3_565
Cu3 Nd1 Cu3 73.133(16) 3_564 3_565
Cu3 Nd1 Cu3 88.144(11) 2_665 3_565
As1 Nd2 As1 81.868(16) 2_655 2_656
As1 Nd2 As1 81.726(12) 2_655 .
As1 Nd2 As1 135.613(6) 2_656 .
As1 Nd2 As1 135.613(6) 2_655 3_666
As1 Nd2 As1 81.726(12) 2_656 3_666
As1 Nd2 As1 135.614(6) . 3_666
As1 Nd2 As1 81.726(12) 2_655 3_665
As1 Nd2 As1 135.613(6) 2_656 3_665
As1 Nd2 As1 81.727(12) . 3_665
As1 Nd2 As1 81.868(16) 3_666 3_665
As1 Nd2 As1 135.613(6) 2_655 1_556
As1 Nd2 As1 81.726(12) 2_656 1_556
As1 Nd2 As1 81.868(16) . 1_556
As1 Nd2 As1 81.726(12) 3_666 1_556
As1 Nd2 As1 135.613(6) 3_665 1_556
As1 Nd2 Cu1 95.072(15) 2_655 2_656
As1 Nd2 Cu1 45.825(18) 2_656 2_656
As1 Nd2 Cu1 175.881(12) . 2_656
As1 Nd2 Cu1 46.116(18) 3_666 2_656
As1 Nd2 Cu1 95.283(15) 3_665 2_656
As1 Nd2 Cu1 102.249(11) 1_556 2_656
As1 Nd2 Cu1 45.825(18) 2_655 2_655
As1 Nd2 Cu1 95.072(15) 2_656 2_655
As1 Nd2 Cu1 102.249(11) . 2_655
As1 Nd2 Cu1 95.283(15) 3_666 2_655
As1 Nd2 Cu1 46.116(18) 3_665 2_655
As1 Nd2 Cu1 175.881(12) 1_556 2_655
Cu1 Nd2 Cu1 73.635(16) 2_656 2_655
As1 Nd2 Cu1 95.283(15) 2_655 1_556
As1 Nd2 Cu1 46.117(18) 2_656 1_556
As1 Nd2 Cu1 95.072(15) . 1_556
As1 Nd2 Cu1 102.249(11) 3_666 1_556
As1 Nd2 Cu1 175.881(12) 3_665 1_556
As1 Nd2 Cu1 45.825(18) 1_556 1_556
Cu1 Nd2 Cu1 87.783(12) 2_656 1_556
Cu1 Nd2 Cu1 132.809(5) 2_655 1_556
As1 Nd2 Cu1 175.881(12) 2_655 3_666
As1 Nd2 Cu1 102.249(11) 2_656 3_666
As1 Nd2 Cu1 95.283(15) . 3_666
As1 Nd2 Cu1 45.825(18) 3_666 3_666
As1 Nd2 Cu1 95.072(15) 3_665 3_666
As1 Nd2 Cu1 46.117(18) 1_556 3_666
Cu1 Nd2 Cu1 87.783(12) 2_656 3_666
Cu1 Nd2 Cu1 132.809(5) 2_655 3_666
Cu1 Nd2 Cu1 87.783(12) 1_556 3_666
As1 Nd2 Cu1 102.249(11) 2_655 3_665
As1 Nd2 Cu1 175.881(12) 2_656 3_665
As1 Nd2 Cu1 46.117(18) . 3_665
As1 Nd2 Cu1 95.072(15) 3_666 3_665
As1 Nd2 Cu1 45.825(18) 3_665 3_665
As1 Nd2 Cu1 95.283(15) 1_556 3_665
Cu1 Nd2 Cu1 132.809(5) 2_656 3_665
Cu1 Nd2 Cu1 87.783(12) 2_655 3_665
Cu1 Nd2 Cu1 132.809(5) 1_556 3_665
Cu1 Nd2 Cu1 73.635(16) 3_666 3_665
As1 Nd2 Cu1 46.116(18) 2_655 .
As1 Nd2 Cu1 95.282(15) 2_656 .
As1 Nd2 Cu1 45.825(18) . .
As1 Nd2 Cu1 175.880(12) 3_666 .
As1 Nd2 Cu1 102.249(11) 3_665 .
As1 Nd2 Cu1 95.072(15) 1_556 .
Cu1 Nd2 Cu1 132.809(5) 2_656 .
Cu1 Nd2 Cu1 87.783(12) 2_655 .
Cu1 Nd2 Cu1 73.634(17) 1_556 .
Cu1 Nd2 Cu1 132.810(5) 3_666 .
Cu1 Nd2 Cu1 87.784(12) 3_665 .
As1 Cu1 As1 105.50(4) . 2_655
As1 Cu1 As2 114.13(3) . 3_554
As1 Cu1 As2 109.32(3) 2_655 3_554
As1 Cu1 As2 114.13(3) . 3
As1 Cu1 As2 109.32(3) 2_655 3
As2 Cu1 As2 104.40(4) 3_554 3
As1 Cu1 Cu2 101.71(4) . 3
As1 Cu1 Cu2 152.79(4) 2_655 3
As2 Cu1 Cu2 57.99(2) 3_554 3
As2 Cu1 Cu2 57.99(2) 3 3
As1 Cu1 Cu3 125.25(2) . 2_655
As1 Cu1 Cu3 54.68(2) 2_655 2_655
As2 Cu1 Cu3 120.57(3) 3_554 2_655
As2 Cu1 Cu3 54.64(2) 3 2_655
Cu2 Cu1 Cu3 108.28(2) 3 2_655
As1 Cu1 Cu3 125.25(2) . 2_654
As1 Cu1 Cu3 54.68(2) 2_655 2_654
As2 Cu1 Cu3 54.64(2) 3_554 2_654
As2 Cu1 Cu3 120.57(3) 3 2_654
Cu2 Cu1 Cu3 108.28(2) 3 2_654
Cu3 Cu1 Cu3 86.95(3) 2_655 2_654
As1 Cu1 Mn4 59.70(3) . 1_554
As1 Cu1 Mn4 132.96(2) 2_655 1_554
As2 Cu1 Mn4 55.46(3) 3_554 1_554
As2 Cu1 Mn4 117.49(4) 3 1_554
Cu2 Cu1 Mn4 63.06(3) 3 1_554
Cu3 Cu1 Mn4 171.33(3) 2_655 1_554
Cu3 Cu1 Mn4 95.335(19) 2_654 1_554
As1 Cu1 Mn4 59.69(3) . .
As1 Cu1 Mn4 132.96(2) 2_655 .
As2 Cu1 Mn4 117.49(4) 3_554 .
As2 Cu1 Mn4 55.46(3) 3 .
Cu2 Cu1 Mn4 63.06(3) 3 .
Cu3 Cu1 Mn4 95.335(19) 2_655 .
Cu3 Cu1 Mn4 171.33(3) 2_654 .
Mn4 Cu1 Mn4 81.21(3) 1_554 .
As1 Cu1 Nd2 61.067(19) . .
As1 Cu1 Nd2 60.963(19) 2_655 .
As2 Cu1 Nd2 164.27(3) 3_554 .
As2 Cu1 Nd2 90.890(14) 3 .
Cu2 Cu1 Nd2 136.28(2) 3 .
Cu3 Cu1 Nd2 65.560(17) 2_655 .
Cu3 Cu1 Nd2 114.26(3) 2_654 .
Mn4 Cu1 Nd2 120.51(3) 1_554 .
Mn4 Cu1 Nd2 74.20(2) . .
As1 Cu1 Nd2 61.066(19) . 1_554
As1 Cu1 Nd2 60.964(19) 2_655 1_554
As2 Cu1 Nd2 90.891(14) 3_554 1_554
As2 Cu1 Nd2 164.27(3) 3 1_554
Cu2 Cu1 Nd2 136.28(2) 3 1_554
Cu3 Cu1 Nd2 114.26(3) 2_655 1_554
Cu3 Cu1 Nd2 65.561(17) 2_654 1_554
Mn4 Cu1 Nd2 74.20(2) 1_554 1_554
Mn4 Cu1 Nd2 120.51(3) . 1_554
Nd2 Cu1 Nd2 73.634(16) . 1_554
As1 Cu1 Nd1 165.88(4) . 1_545
As1 Cu1 Nd1 88.63(3) 2_655 1_545
As2 Cu1 Nd1 59.47(2) 3_554 1_545
As2 Cu1 Nd1 59.47(2) 3 1_545
Cu2 Cu1 Nd1 64.17(2) 3 1_545
Cu3 Cu1 Nd1 63.108(17) 2_655 1_545
Cu3 Cu1 Nd1 63.108(17) 2_654 1_545
Mn4 Cu1 Nd1 110.54(3) 1_554 1_545
Mn4 Cu1 Nd1 110.55(3) . 1_545
Nd2 Cu1 Nd1 128.668(18) . 1_545
Nd2 Cu1 Nd1 128.668(18) 1_554 1_545
As3 Cu2 As1 97.31(3) . .
As3 Cu2 As2 114.41(2) . .
As1 Cu2 As2 113.69(2) . .
As3 Cu2 As2 114.41(2) . 1_554
As1 Cu2 As2 113.69(2) . 1_554
As2 Cu2 As2 103.82(4) . 1_554
As3 Cu2 Cu1 102.27(3) . 2
As1 Cu2 Cu1 160.42(4) . 2
As2 Cu2 Cu1 57.63(2) . 2
As2 Cu2 Cu1 57.63(2) 1_554 2
As3 Cu2 Cu3 119.19(2) . .
As1 Cu2 Cu3 56.607(18) . .
As2 Cu2 Cu3 57.08(2) . .
As2 Cu2 Cu3 126.25(4) 1_554 .
Cu1 Cu2 Cu3 112.17(3) 2 .
As3 Cu2 Cu3 119.19(2) . 1_554
As1 Cu2 Cu3 56.607(18) . 1_554
As2 Cu2 Cu3 126.25(4) . 1_554
As2 Cu2 Cu3 57.08(2) 1_554 1_554
Cu1 Cu2 Cu3 112.17(3) 2 1_554
Cu3 Cu2 Cu3 92.26(3) . 1_554
As3 Cu2 Mn4 60.27(2) . .
As1 Cu2 Mn4 61.18(3) . .
As2 Cu2 Mn4 85.845(19) . .
As2 Cu2 Mn4 170.34(3) 1_554 .
Cu1 Cu2 Mn4 129.97(2) 2 .
Cu3 Cu2 Mn4 59.11(3) . .
Cu3 Cu2 Mn4 117.13(3) 1_554 .
As3 Cu2 Mn4 60.27(2) . 1_554
As1 Cu2 Mn4 61.18(3) . 1_554
As2 Cu2 Mn4 170.34(3) . 1_554
As2 Cu2 Mn4 85.845(19) 1_554 1_554
Cu1 Cu2 Mn4 129.97(2) 2 1_554
Cu3 Cu2 Mn4 117.13(3) . 1_554
Cu3 Cu2 Mn4 59.11(3) 1_554 1_554
Mn4 Cu2 Mn4 84.49(4) . 1_554
As3 Cu2 Mn4 59.29(2) . 2_554
As1 Cu2 Mn4 127.82(2) . 2_554
As2 Cu2 Mn4 118.44(4) . 2_554
As2 Cu2 Mn4 55.91(2) 1_554 2_554
Cu1 Cu2 Mn4 64.44(3) 2 2_554
Cu3 Cu2 Mn4 174.86(3) . 2_554
Cu3 Cu2 Mn4 92.659(18) 1_554 2_554
Mn4 Cu2 Mn4 119.55(3) . 2_554
Mn4 Cu2 Mn4 66.90(4) 1_554 2_554
As3 Cu2 Mn4 59.29(2) . 2
As1 Cu2 Mn4 127.82(2) . 2
As2 Cu2 Mn4 55.91(2) . 2
As2 Cu2 Mn4 118.44(4) 1_554 2
Cu1 Cu2 Mn4 64.44(3) 2 2
Cu3 Cu2 Mn4 92.659(18) . 2
Cu3 Cu2 Mn4 174.86(3) 1_554 2
Mn4 Cu2 Mn4 66.90(4) . 2
Mn4 Cu2 Mn4 119.55(3) 1_554 2
Mn4 Cu2 Mn4 82.39(4) 2_554 2
As3 Cu2 Nd1 171.13(3) . .
As1 Cu2 Nd1 91.56(3) . .
As2 Cu2 Nd1 61.38(2) . .
As2 Cu2 Nd1 61.38(2) 1_554 .
Cu1 Cu2 Nd1 68.86(2) 2 .
Cu3 Cu2 Nd1 66.05(2) . .
Cu3 Cu2 Nd1 66.05(2) 1_554 .
Mn4 Cu2 Nd1 125.08(2) . .
Mn4 Cu2 Nd1 125.08(2) 1_554 .
Mn4 Cu2 Nd1 114.80(3) 2_554 .
Mn4 Cu2 Nd1 114.80(3) 2 .
As1 Cu3 As1 105.37(4) 1_556 .
As1 Cu3 As2 109.79(3) 1_556 2_665
As1 Cu3 As2 109.79(3) . 2_665
As1 Cu3 As2 113.16(3) 1_556 .
As1 Cu3 As2 113.16(3) . .
As2 Cu3 As2 105.60(4) 2_665 .
As1 Cu3 Cu2 126.30(4) 1_556 .
As1 Cu3 Cu2 56.31(2) . .
As2 Cu3 Cu2 123.86(3) 2_665 .
As2 Cu3 Cu2 56.85(2) . .
As1 Cu3 Cu2 56.31(2) 1_556 1_556
As1 Cu3 Cu2 126.30(4) . 1_556
As2 Cu3 Cu2 123.86(3) 2_665 1_556
As2 Cu3 Cu2 56.85(2) . 1_556
Cu2 Cu3 Cu2 92.26(3) . 1_556
As1 Cu3 Mn4 63.15(3) 1_556 .
As1 Cu3 Mn4 63.15(3) . .
As2 Cu3 Mn4 165.80(4) 2_665 .
As2 Cu3 Mn4 88.60(4) . .
Cu2 Cu3 Mn4 63.96(3) . .
Cu2 Cu3 Mn4 63.96(3) 1_556 .
As1 Cu3 Cu1 54.73(2) 1_556 3_666
As1 Cu3 Cu1 121.13(3) . 3_666
As2 Cu3 Cu1 55.061(19) 2_665 3_666
As2 Cu3 Cu1 125.68(2) . 3_666
Cu2 Cu3 Cu1 177.16(3) . 3_666
Cu2 Cu3 Cu1 90.389(15) 1_556 3_666
Mn4 Cu3 Cu1 116.48(3) . 3_666
As1 Cu3 Cu1 121.13(3) 1_556 3_665
As1 Cu3 Cu1 54.73(2) . 3_665
As2 Cu3 Cu1 55.061(19) 2_665 3_665
As2 Cu3 Cu1 125.68(2) . 3_665
Cu2 Cu3 Cu1 90.389(15) . 3_665
Cu2 Cu3 Cu1 177.16(3) 1_556 3_665
Mn4 Cu3 Cu1 116.48(3) . 3_665
Cu1 Cu3 Cu1 86.95(3) 3_666 3_665
As1 Cu3 Nd1 90.706(14) 1_556 1_556
As1 Cu3 Nd1 163.73(3) . 1_556
As2 Cu3 Nd1 61.05(2) 2_665 1_556
As2 Cu3 Nd1 60.846(19) . 1_556
Cu2 Cu3 Nd1 115.78(3) . 1_556
Cu2 Cu3 Nd1 64.911(19) 1_556 1_556
Mn4 Cu3 Nd1 128.79(2) . 1_556
Cu1 Cu3 Nd1 66.334(16) 3_666 1_556
Cu1 Cu3 Nd1 114.73(3) 3_665 1_556
As1 Cu3 Nd1 163.73(3) 1_556 .
As1 Cu3 Nd1 90.707(14) . .
As2 Cu3 Nd1 61.05(2) 2_665 .
As2 Cu3 Nd1 60.845(19) . .
Cu2 Cu3 Nd1 64.911(19) . .
Cu2 Cu3 Nd1 115.78(3) 1_556 .
Mn4 Cu3 Nd1 128.79(2) . .
Cu1 Cu3 Nd1 114.73(3) 3_666 .
Cu1 Cu3 Nd1 66.334(16) 3_665 .
Nd1 Cu3 Nd1 73.133(16) 1_556 .
As1 Cu3 Nd2 59.94(2) 1_556 .
As1 Cu3 Nd2 59.94(2) . .
As2 Cu3 Nd2 89.69(3) 2_665 .
As2 Cu3 Nd2 164.71(4) . .
Cu2 Cu3 Nd2 114.53(2) . .
Cu2 Cu3 Nd2 114.53(2) 1_556 .
Mn4 Cu3 Nd2 76.11(3) . .
Cu1 Cu3 Nd2 63.330(19) 3_666 .
Cu1 Cu3 Nd2 63.330(19) 3_665 .
Nd1 Cu3 Nd2 129.663(19) 1_556 .
Nd1 Cu3 Nd2 129.664(18) . .
As2 Mn4 As3 102.00(3) 3 .
As2 Mn4 As3 102.00(3) 3 1_556
As3 Mn4 As3 92.54(3) . 1_556
As2 Mn4 As1 101.07(3) 3 .
As3 Mn4 As1 83.926(12) . .
As3 Mn4 As1 156.89(4) 1_556 .
As2 Mn4 As1 101.07(3) 3 1_556
As3 Mn4 As1 156.89(4) . 1_556
As3 Mn4 As1 83.926(12) 1_556 1_556
As1 Mn4 As1 90.41(4) . 1_556
As2 Mn4 Cu3 136.62(5) 3 .
As3 Mn4 Cu3 107.56(3) . .
As3 Mn4 Cu3 107.56(3) 1_556 .
As1 Mn4 Cu3 52.76(2) . .
As1 Mn4 Cu3 52.76(2) 1_556 .
As2 Mn4 Cu2 137.746(18) 3 .
As3 Mn4 Cu2 50.783(17) . .
As3 Mn4 Cu2 109.84(4) 1_556 .
As1 Mn4 Cu2 51.18(2) . .
As1 Mn4 Cu2 109.10(4) 1_556 .
Cu3 Mn4 Cu2 56.92(2) . .
As2 Mn4 Cu2 137.747(18) 3 1_556
As3 Mn4 Cu2 109.84(4) . 1_556
As3 Mn4 Cu2 50.782(17) 1_556 1_556
As1 Mn4 Cu2 109.10(4) . 1_556
As1 Mn4 Cu2 51.18(2) 1_556 1_556
Cu3 Mn4 Cu2 56.92(2) . 1_556
Cu2 Mn4 Cu2 84.49(4) . 1_556
As2 Mn4 Cu2 52.54(2) 3 3
As3 Mn4 Cu2 50.095(17) . 3
As3 Mn4 Cu2 108.08(4) 1_556 3
As1 Mn4 Cu2 87.122(19) . 3
As1 Mn4 Cu2 152.20(4) 1_556 3
Cu3 Mn4 Cu2 138.278(19) . 3
Cu2 Mn4 Cu2 90.71(2) . 3
Cu2 Mn4 Cu2 153.89(4) 1_556 3
As2 Mn4 Cu2 52.54(2) 3 3_556
As3 Mn4 Cu2 108.08(4) . 3_556
As3 Mn4 Cu2 50.095(17) 1_556 3_556
As1 Mn4 Cu2 152.19(4) . 3_556
As1 Mn4 Cu2 87.122(19) 1_556 3_556
Cu3 Mn4 Cu2 138.278(19) . 3_556
Cu2 Mn4 Cu2 153.89(4) . 3_556
Cu2 Mn4 Cu2 90.71(2) 1_556 3_556
Cu2 Mn4 Cu2 82.39(4) 3 3_556
As2 Mn4 Cu1 51.85(2) 3 1_556
As3 Mn4 Cu1 152.84(4) . 1_556
As3 Mn4 Cu1 87.085(15) 1_556 1_556
As1 Mn4 Cu1 106.34(4) . 1_556
As1 Mn4 Cu1 50.03(2) 1_556 1_556
Cu3 Mn4 Cu1 98.38(3) . 1_556
Cu2 Mn4 Cu1 152.85(4) . 1_556
Cu2 Mn4 Cu1 90.839(19) 1_556 1_556
Cu2 Mn4 Cu1 104.39(4) 3 1_556
Cu2 Mn4 Cu1 52.50(2) 3_556 1_556
As2 Mn4 Cu1 51.85(2) 3 .
As3 Mn4 Cu1 87.085(15) . .
As3 Mn4 Cu1 152.84(4) 1_556 .
As1 Mn4 Cu1 50.03(2) . .
As1 Mn4 Cu1 106.34(4) 1_556 .
Cu3 Mn4 Cu1 98.38(3) . .
Cu2 Mn4 Cu1 90.839(19) . .
Cu2 Mn4 Cu1 152.85(4) 1_556 .
Cu2 Mn4 Cu1 52.50(2) 3 .
Cu2 Mn4 Cu1 104.39(4) 3_556 .
Cu1 Mn4 Cu1 81.21(3) 1_556 .
Cu1 As1 Cu2 118.71(4) . .
Cu1 As1 Cu3 126.48(2) . .
Cu2 As1 Cu3 67.09(2) . .
Cu1 As1 Cu3 126.48(2) . 1_554
Cu2 As1 Cu3 67.09(2) . 1_554
Cu3 As1 Cu3 105.37(4) . 1_554
Cu1 As1 Cu1 134.50(4) . 3_665
Cu2 As1 Cu1 106.79(3) . 3_665
Cu3 As1 Cu1 70.59(3) . 3_665
Cu3 As1 Cu1 70.59(3) 1_554 3_665
Cu1 As1 Mn4 70.28(3) . 1_554
Cu2 As1 Mn4 67.64(3) . 1_554
Cu3 As1 Mn4 133.78(4) . 1_554
Cu3 As1 Mn4 64.09(3) 1_554 1_554
Cu1 As1 Mn4 132.66(2) 3_665 1_554
Cu1 As1 Mn4 70.28(3) . .
Cu2 As1 Mn4 67.64(3) . .
Cu3 As1 Mn4 64.09(3) . .
Cu3 As1 Mn4 133.78(4) 1_554 .
Cu1 As1 Mn4 132.66(2) 3_665 .
Mn4 As1 Mn4 90.41(4) 1_554 .
Cu1 As1 Nd2 73.11(2) . 1_554
Cu2 As1 Nd2 138.695(8) . 1_554
Cu3 As1 Nd2 140.93(3) . 1_554
Cu3 As1 Nd2 74.583(18) 1_554 1_554
Cu1 As1 Nd2 72.92(2) 3_665 1_554
Mn4 As1 Nd2 82.43(2) 1_554 1_554
Mn4 As1 Nd2 142.96(3) . 1_554
Cu1 As1 Nd2 73.11(2) . .
Cu2 As1 Nd2 138.695(8) . .
Cu3 As1 Nd2 74.584(18) . .
Cu3 As1 Nd2 140.93(3) 1_554 .
Cu1 As1 Nd2 72.92(2) 3_665 .
Mn4 As1 Nd2 142.96(3) 1_554 .
Mn4 As1 Nd2 82.43(2) . .
Nd2 As1 Nd2 81.868(16) 1_554 .
Cu3 As2 Cu1 70.30(3) 3_565 2
Cu3 As2 Cu1 70.30(3) 3_565 2_556
Cu1 As2 Cu1 104.40(4) 2 2_556
Cu3 As2 Cu2 128.017(18) 3_565 1_556
Cu1 As2 Cu2 144.23(4) 2 1_556
Cu1 As2 Cu2 64.38(2) 2_556 1_556
Cu3 As2 Cu2 128.017(18) 3_565 .
Cu1 As2 Cu2 64.38(2) 2 .
Cu1 As2 Cu2 144.23(4) 2_556 .
Cu2 As2 Cu2 103.82(4) 1_556 .
Cu3 As2 Cu3 134.40(4) 3_565 .
Cu1 As2 Cu3 126.985(19) 2 .
Cu1 As2 Cu3 126.985(19) 2_556 .
Cu2 As2 Cu3 66.07(2) 1_556 .
Cu2 As2 Cu3 66.07(2) . .
Cu3 As2 Mn4 117.58(4) 3_565 2
Cu1 As2 Mn4 72.69(3) 2 2
Cu1 As2 Mn4 72.69(3) 2_556 2
Cu2 As2 Mn4 71.55(3) 1_556 2
Cu2 As2 Mn4 71.55(3) . 2
Cu3 As2 Mn4 108.02(4) . 2
Cu3 As2 Nd1 73.09(2) 3_565 1_556
Cu1 As2 Nd1 140.83(3) 2 1_556
Cu1 As2 Nd1 75.284(19) 2_556 1_556
Cu2 As2 Nd1 72.020(17) 1_556 1_556
Cu2 As2 Nd1 135.77(3) . 1_556
Cu3 As2 Nd1 72.71(2) . 1_556
Mn4 As2 Nd1 139.098(8) 2 1_556
Cu3 As2 Nd1 73.09(2) 3_565 .
Cu1 As2 Nd1 75.283(19) 2 .
Cu1 As2 Nd1 140.83(3) 2_556 .
Cu2 As2 Nd1 135.78(3) 1_556 .
Cu2 As2 Nd1 72.021(17) . .
Cu3 As2 Nd1 72.71(2) . .
Mn4 As2 Nd1 139.098(8) 2 .
Nd1 As2 Nd1 81.289(15) 1_556 .
Cu2 As3 Cu2 120.0 . 2
Cu2 As3 Cu2 120.0 . 3
Cu2 As3 Cu2 120.0 2 3
Cu2 As3 Mn4 70.61(2) . 2
Cu2 As3 Mn4 68.95(3) 2 2
Cu2 As3 Mn4 133.717(17) 3 2
Cu2 As3 Mn4 70.61(2) . 2_554
Cu2 As3 Mn4 68.95(3) 2 2_554
Cu2 As3 Mn4 133.717(17) 3 2_554
Mn4 As3 Mn4 92.54(3) 2 2_554
Cu2 As3 Mn4 68.95(3) . .
Cu2 As3 Mn4 133.718(17) 2 .
Cu2 As3 Mn4 70.61(2) 3 .
Mn4 As3 Mn4 73.55(3) 2 .
Mn4 As3 Mn4 139.558(13) 2_554 .
Cu2 As3 Mn4 133.718(17) . 3_554
Cu2 As3 Mn4 70.61(2) 2 3_554
Cu2 As3 Mn4 68.95(3) 3 3_554
Mn4 As3 Mn4 139.559(13) 2 3_554
Mn4 As3 Mn4 73.55(3) 2_554 3_554
Mn4 As3 Mn4 139.557(13) . 3_554
Cu2 As3 Mn4 133.718(17) . 3
Cu2 As3 Mn4 70.61(2) 2 3
Cu2 As3 Mn4 68.95(3) 3 3
Mn4 As3 Mn4 73.55(3) 2 3
Mn4 As3 Mn4 139.559(13) 2_554 3
Mn4 As3 Mn4 73.55(3) . 3
Mn4 As3 Mn4 92.54(3) 3_554 3
Cu2 As3 Mn4 68.95(3) . 1_554
Cu2 As3 Mn4 133.718(17) 2 1_554
Cu2 As3 Mn4 70.61(2) 3 1_554
Mn4 As3 Mn4 139.559(13) 2 1_554
Mn4 As3 Mn4 73.55(3) 2_554 1_554
Mn4 As3 Mn4 92.54(3) . 1_554
Mn4 As3 Mn4 73.55(3) 3_554 1_554
Mn4 As3 Mn4 139.556(13) 3 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 As2 3.0406(5) .
Nd1 As2 3.0406(5) 3_565
Nd1 As2 3.0406(5) 3_564
Nd1 As2 3.0406(5) 1_554
Nd1 As2 3.0406(5) 2_665
Nd1 As2 3.0406(5) 2_664
Nd1 Cu2 3.2946(8) 3_565
Nd1 Cu2 3.2946(8) 2_665
Nd1 Cu2 3.2946(8) .
Nd1 Cu3 3.3245(6) 3_564
Nd1 Cu3 3.3245(6) 2_665
Nd1 Cu3 3.3245(6) 3_565
Nd2 As1 3.0229(5) 2_655
Nd2 As1 3.0229(5) 2_656
Nd2 As1 3.0229(5) .
Nd2 As1 3.0229(5) 3_666
Nd2 As1 3.0229(5) 3_665
Nd2 As1 3.0229(5) 1_556
Nd2 Cu1 3.3050(6) 2_656
Nd2 Cu1 3.3050(6) 2_655
Nd2 Cu1 3.3050(6) 1_556
Nd2 Cu1 3.3050(6) 3_666
Nd2 Cu1 3.3050(6) 3_665
Nd2 Cu1 3.3050(6) .
Cu1 As1 2.4773(10) .
Cu1 As1 2.4920(10) 2_655
Cu1 As2 2.5066(6) 3_554
Cu1 As2 2.5066(6) 3
Cu1 Cu2 2.6761(11) 3
Cu1 Cu3 2.8786(7) 2_655
Cu1 Cu3 2.8786(7) 2_654
Cu1 Mn4 3.0430(10) 1_554
Cu1 Mn4 3.0430(10) .
Cu1 Nd2 3.3050(6) 1_554
Cu1 Nd1 3.4141(8) 1_545
Cu2 As3 2.4455(8) .
Cu2 As1 2.4816(10) .
Cu2 As2 2.5165(6) .
Cu2 As2 2.5165(6) 1_554
Cu2 Cu1 2.6761(11) 2
Cu2 Cu3 2.7473(8) .
Cu2 Cu3 2.7473(8) 1_554
Cu2 Mn4 2.9458(10) .
Cu2 Mn4 2.9459(10) 1_554
Cu2 Mn4 3.0072(11) 2_554
Cu2 Mn4 3.0072(11) 2
Cu3 As1 2.4902(6) 1_556
Cu3 As1 2.4902(6) .
Cu3 As2 2.4937(11) 2_665
Cu3 As2 2.5231(10) .
Cu3 Cu2 2.7473(8) 1_556
Cu3 Mn4 2.8136(14) .
Cu3 Cu1 2.8787(7) 3_666
Cu3 Cu1 2.8787(7) 3_665
Cu3 Nd1 3.3244(6) 1_556
Mn4 As2 2.6256(12) 3
Mn4 As3 2.7409(8) .
Mn4 As3 2.7409(8) 1_556
Mn4 As1 2.7909(9) .
Mn4 As1 2.7909(9) 1_556
Mn4 Cu2 2.9459(10) 1_556
Mn4 Cu2 3.0072(11) 3
Mn4 Cu2 3.0072(11) 3_556
Mn4 Cu1 3.0430(10) 1_556
As1 Cu3 2.4902(6) 1_554
As1 Cu1 2.4920(10) 3_665
As1 Mn4 2.7909(9) 1_554
As1 Nd2 3.0228(5) 1_554
As2 Cu3 2.4936(11) 3_565
As2 Cu1 2.5066(6) 2
As2 Cu1 2.5066(6) 2_556
As2 Cu2 2.5165(6) 1_556
As2 Mn4 2.6256(13) 2
As2 Nd1 3.0406(5) 1_556
As3 Cu2 2.4455(8) 2
As3 Cu2 2.4455(8) 3
As3 Mn4 2.7409(8) 2
As3 Mn4 2.7409(8) 2_554
As3 Mn4 2.7409(8) 3_554
As3 Mn4 2.7409(8) 3
As3 Mn4 2.7410(8) 1_554
