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#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333627.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_4333627
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     'Pr2 Mn3 Cu9 P7'
_chemical_formula_sum            'Cu9 Mn3 P7 Pr2'
_chemical_formula_weight         1235.29
_chemical_name_common
;
 praseodymium manganese copper phosphide (2/3/9/7)
;
_chemical_name_systematic
;
 praseodymium manganese copper phosphide (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                   9.6468(4)
_cell_length_b                   9.6468(4)
_cell_length_c                   3.8508(2)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.93
_cell_measurement_theta_min      2.44
_cell_volume                     310.35(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4339
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    26.535
_exptl_absorpt_correction_T_max  0.5576
_exptl_absorpt_correction_T_min  0.1786
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.610
_exptl_crystal_description       needle
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.876
_refine_diff_density_rms         1.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.76(3)
_refine_ls_extinction_coef       0.0174(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                843
_reflns_number_total             871
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_04.cif
_cod_data_source_block           pr2mn3cu9p7
_cod_database_code               4333627
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
Pr1 Pr 0.3333 0.6667 0.0000 0.00551(15) Uani 1 6 d S
Pr2 Pr 0.6667 0.3333 0.5000 0.00739(15) Uani 1 6 d S
Cu1 Cu 0.42455(12) 0.04897(12) 0.0000 0.0084(2) Uani 1 2 d S
Cu2 Cu 0.16265(10) 0.28114(11) 0.0000 0.00754(17) Uani 1 2 d S
Cu3 Cu 0.38521(13) 0.42749(11) 0.5000 0.00794(19) Uani 1 2 d S
Mn4 Mn 0.22111(14) 0.09602(14) 0.5000 0.0077(2) Uani 1 2 d S
P1 P 0.4181(2) 0.2954(2) 0.0000 0.0054(3) Uani 1 2 d S
P2 P 0.1221(3) 0.4137(2) 0.5000 0.0054(3) Uani 1 2 d S
P3 P 0.0000 0.0000 0.0000 0.0055(5) 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
P P 0.1023 0.0942 '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'
Pr Pr -0.2180 2.8214 '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
P2 Pr1 P2 80.70(5) 3_565 3_564
P2 Pr1 P2 135.203(19) 3_565 1_554
P2 Pr1 P2 82.60(4) 3_564 1_554
P2 Pr1 P2 82.60(4) 3_565 2_665
P2 Pr1 P2 135.203(19) 3_564 2_665
P2 Pr1 P2 135.203(18) 1_554 2_665
P2 Pr1 P2 135.203(19) 3_565 2_664
P2 Pr1 P2 82.60(4) 3_564 2_664
P2 Pr1 P2 82.60(4) 1_554 2_664
P2 Pr1 P2 80.70(5) 2_665 2_664
P2 Pr1 P2 82.60(4) 3_565 .
P2 Pr1 P2 135.202(19) 3_564 .
P2 Pr1 P2 80.70(5) 1_554 .
P2 Pr1 P2 82.60(4) 2_665 .
P2 Pr1 P2 135.203(18) 2_664 .
P2 Pr1 Cu3 103.06(3) 3_565 .
P2 Pr1 Cu3 176.19(3) 3_564 .
P2 Pr1 Cu3 94.99(4) 1_554 .
P2 Pr1 Cu3 45.66(4) 2_665 .
P2 Pr1 Cu3 94.18(4) 2_664 .
P2 Pr1 Cu3 46.78(4) . .
P2 Pr1 Cu3 94.99(4) 3_565 3_564
P2 Pr1 Cu3 46.78(4) 3_564 3_564
P2 Pr1 Cu3 45.66(4) 1_554 3_564
P2 Pr1 Cu3 176.19(3) 2_665 3_564
P2 Pr1 Cu3 103.06(3) 2_664 3_564
P2 Pr1 Cu3 94.18(4) . 3_564
Cu3 Pr1 Cu3 132.657(6) . 3_564
P2 Pr1 Cu3 45.66(4) 3_565 2_665
P2 Pr1 Cu3 94.18(4) 3_564 2_665
P2 Pr1 Cu3 176.19(3) 1_554 2_665
P2 Pr1 Cu3 46.78(4) 2_665 2_665
P2 Pr1 Cu3 94.99(4) 2_664 2_665
P2 Pr1 Cu3 103.06(3) . 2_665
Cu3 Pr1 Cu3 88.118(14) . 2_665
Cu3 Pr1 Cu3 132.657(6) 3_564 2_665
P2 Pr1 Cu3 46.78(4) 3_565 3_565
P2 Pr1 Cu3 94.99(4) 3_564 3_565
P2 Pr1 Cu3 94.18(4) 1_554 3_565
P2 Pr1 Cu3 103.06(3) 2_665 3_565
P2 Pr1 Cu3 176.19(3) 2_664 3_565
P2 Pr1 Cu3 45.66(4) . 3_565
Cu3 Pr1 Cu3 88.118(14) . 3_565
Cu3 Pr1 Cu3 73.169(19) 3_564 3_565
Cu3 Pr1 Cu3 88.118(14) 2_665 3_565
P2 Pr1 Cu3 94.18(4) 3_565 2_664
P2 Pr1 Cu3 45.66(4) 3_564 2_664
P2 Pr1 Cu3 103.06(3) 1_554 2_664
P2 Pr1 Cu3 94.99(4) 2_665 2_664
P2 Pr1 Cu3 46.78(4) 2_664 2_664
P2 Pr1 Cu3 176.19(3) . 2_664
Cu3 Pr1 Cu3 132.658(6) . 2_664
Cu3 Pr1 Cu3 88.118(14) 3_564 2_664
Cu3 Pr1 Cu3 73.169(19) 2_665 2_664
Cu3 Pr1 Cu3 132.657(6) 3_565 2_664
P2 Pr1 Cu3 176.19(3) 3_565 1_554
P2 Pr1 Cu3 103.06(3) 3_564 1_554
P2 Pr1 Cu3 46.78(4) 1_554 1_554
P2 Pr1 Cu3 94.18(4) 2_665 1_554
P2 Pr1 Cu3 45.66(4) 2_664 1_554
P2 Pr1 Cu3 94.99(4) . 1_554
Cu3 Pr1 Cu3 73.169(19) . 1_554
Cu3 Pr1 Cu3 88.118(14) 3_564 1_554
Cu3 Pr1 Cu3 132.657(6) 2_665 1_554
Cu3 Pr1 Cu3 132.657(6) 3_565 1_554
Cu3 Pr1 Cu3 88.118(14) 2_664 1_554
P1 Pr2 P1 81.42(5) 2_655 2_656
P1 Pr2 P1 135.454(18) 2_655 3_666
P1 Pr2 P1 82.06(4) 2_656 3_666
P1 Pr2 P1 82.06(4) 2_655 3_665
P1 Pr2 P1 135.454(18) 2_656 3_665
P1 Pr2 P1 81.42(5) 3_666 3_665
P1 Pr2 P1 135.454(18) 2_655 1_556
P1 Pr2 P1 82.06(4) 2_656 1_556
P1 Pr2 P1 82.06(4) 3_666 1_556
P1 Pr2 P1 135.454(18) 3_665 1_556
P1 Pr2 P1 82.06(4) 2_655 .
P1 Pr2 P1 135.454(18) 2_656 .
P1 Pr2 P1 135.454(18) 3_666 .
P1 Pr2 P1 82.06(4) 3_665 .
P1 Pr2 P1 81.42(5) 1_556 .
P1 Pr2 Cu1 94.96(4) 2_655 2_656
P1 Pr2 Cu1 45.83(4) 2_656 2_656
P1 Pr2 Cu1 46.16(4) 3_666 2_656
P1 Pr2 Cu1 95.20(4) 3_665 2_656
P1 Pr2 Cu1 102.39(3) 1_556 2_656
P1 Pr2 Cu1 176.19(3) . 2_656
P1 Pr2 Cu1 45.83(4) 2_655 2_655
P1 Pr2 Cu1 94.96(4) 2_656 2_655
P1 Pr2 Cu1 95.20(4) 3_666 2_655
P1 Pr2 Cu1 46.16(4) 3_665 2_655
P1 Pr2 Cu1 176.19(3) 1_556 2_655
P1 Pr2 Cu1 102.39(3) . 2_655
Cu1 Pr2 Cu1 73.81(2) 2_656 2_655
P1 Pr2 Cu1 95.20(4) 2_655 1_556
P1 Pr2 Cu1 46.16(4) 2_656 1_556
P1 Pr2 Cu1 102.39(3) 3_666 1_556
P1 Pr2 Cu1 176.19(3) 3_665 1_556
P1 Pr2 Cu1 45.83(4) 1_556 1_556
P1 Pr2 Cu1 94.96(4) . 1_556
Cu1 Pr2 Cu1 87.655(16) 2_656 1_556
Cu1 Pr2 Cu1 132.867(7) 2_655 1_556
P1 Pr2 Cu1 46.16(4) 2_655 .
P1 Pr2 Cu1 95.20(4) 2_656 .
P1 Pr2 Cu1 176.19(3) 3_666 .
P1 Pr2 Cu1 102.39(3) 3_665 .
P1 Pr2 Cu1 94.96(4) 1_556 .
P1 Pr2 Cu1 45.82(4) . .
Cu1 Pr2 Cu1 132.868(7) 2_656 .
Cu1 Pr2 Cu1 87.655(16) 2_655 .
Cu1 Pr2 Cu1 73.81(2) 1_556 .
P1 Pr2 Cu1 176.19(3) 2_655 3_666
P1 Pr2 Cu1 102.39(3) 2_656 3_666
P1 Pr2 Cu1 45.83(4) 3_666 3_666
P1 Pr2 Cu1 94.96(4) 3_665 3_666
P1 Pr2 Cu1 46.16(4) 1_556 3_666
P1 Pr2 Cu1 95.20(4) . 3_666
Cu1 Pr2 Cu1 87.655(16) 2_656 3_666
Cu1 Pr2 Cu1 132.867(7) 2_655 3_666
Cu1 Pr2 Cu1 87.655(16) 1_556 3_666
Cu1 Pr2 Cu1 132.867(7) . 3_666
P1 Pr2 Cu1 102.39(3) 2_655 3_665
P1 Pr2 Cu1 176.19(3) 2_656 3_665
P1 Pr2 Cu1 94.96(4) 3_666 3_665
P1 Pr2 Cu1 45.83(4) 3_665 3_665
P1 Pr2 Cu1 95.20(4) 1_556 3_665
P1 Pr2 Cu1 46.16(4) . 3_665
Cu1 Pr2 Cu1 132.867(7) 2_656 3_665
Cu1 Pr2 Cu1 87.655(16) 2_655 3_665
Cu1 Pr2 Cu1 132.867(7) 1_556 3_665
Cu1 Pr2 Cu1 87.655(16) . 3_665
Cu1 Pr2 Cu1 73.81(2) 3_666 3_665
P1 Cu1 P1 106.59(10) . 2_655
P1 Cu1 P2 113.76(5) . 3_554
P1 Cu1 P2 109.27(6) 2_655 3_554
P1 Cu1 P2 113.76(5) . 3
P1 Cu1 P2 109.27(6) 2_655 3
P2 Cu1 P2 104.13(9) 3_554 3
P1 Cu1 Cu2 101.17(6) . 3
P1 Cu1 Cu2 152.24(7) 2_655 3
P2 Cu1 Cu2 57.75(5) 3_554 3
P2 Cu1 Cu2 57.75(5) 3 3
P1 Cu1 Cu3 125.55(4) . 2_655
P1 Cu1 Cu3 54.66(3) 2_655 2_655
P2 Cu1 Cu3 120.67(6) 3_554 2_655
P2 Cu1 Cu3 54.62(5) 3 2_655
Cu2 Cu1 Cu3 108.03(3) 3 2_655
P1 Cu1 Cu3 125.55(4) . 2_654
P1 Cu1 Cu3 54.66(3) 2_655 2_654
P2 Cu1 Cu3 54.62(5) 3_554 2_654
P2 Cu1 Cu3 120.67(6) 3 2_654
Cu2 Cu1 Cu3 108.03(3) 3 2_654
Cu3 Cu1 Cu3 87.34(3) 2_655 2_654
P1 Cu1 Mn4 59.95(4) . 1_554
P1 Cu1 Mn4 133.31(4) 2_655 1_554
P2 Cu1 Mn4 54.72(5) 3_554 1_554
P2 Cu1 Mn4 117.05(6) 3 1_554
Cu2 Cu1 Mn4 62.69(3) 3 1_554
Cu3 Cu1 Mn4 170.68(4) 2_655 1_554
Cu3 Cu1 Mn4 94.76(2) 2_654 1_554
P1 Cu1 Mn4 59.95(4) . .
P1 Cu1 Mn4 133.31(4) 2_655 .
P2 Cu1 Mn4 117.05(6) 3_554 .
P2 Cu1 Mn4 54.72(5) 3 .
Cu2 Cu1 Mn4 62.69(3) 3 .
Cu3 Cu1 Mn4 94.76(2) 2_655 .
Cu3 Cu1 Mn4 170.68(4) 2_654 .
Mn4 Cu1 Mn4 81.76(4) 1_554 .
P1 Cu1 Pr2 61.51(4) . .
P1 Cu1 Pr2 61.39(4) 2_655 .
P2 Cu1 Pr2 164.54(5) 3_554 .
P2 Cu1 Pr2 90.95(4) 3 .
Cu2 Cu1 Pr2 136.22(2) 3 .
Cu3 Cu1 Pr2 65.58(2) 2_655 .
Cu3 Cu1 Pr2 114.57(3) 2_654 .
Mn4 Cu1 Pr2 121.18(4) 1_554 .
Mn4 Cu1 Pr2 74.44(2) . .
P1 Cu1 Pr2 61.51(4) . 1_554
P1 Cu1 Pr2 61.39(4) 2_655 1_554
P2 Cu1 Pr2 90.95(4) 3_554 1_554
P2 Cu1 Pr2 164.54(5) 3 1_554
Cu2 Cu1 Pr2 136.22(2) 3 1_554
Cu3 Cu1 Pr2 114.57(3) 2_655 1_554
Cu3 Cu1 Pr2 65.58(2) 2_654 1_554
Mn4 Cu1 Pr2 74.44(2) 1_554 1_554
Mn4 Cu1 Pr2 121.18(4) . 1_554
Pr2 Cu1 Pr2 73.81(2) . 1_554
P1 Cu1 Pr1 165.51(6) . 1_545
P1 Cu1 Pr1 87.91(6) 2_655 1_545
P2 Cu1 Pr1 59.58(5) 3_554 1_545
P2 Cu1 Pr1 59.58(5) 3 1_545
Cu2 Cu1 Pr1 64.33(3) 3 1_545
Cu3 Cu1 Pr1 62.92(2) 2_655 1_545
Cu3 Cu1 Pr1 62.92(2) 2_654 1_545
Mn4 Cu1 Pr1 110.06(3) 1_554 1_545
Mn4 Cu1 Pr1 110.06(3) . 1_545
Pr2 Cu1 Pr1 128.49(2) . 1_545
Pr2 Cu1 Pr1 128.50(2) 1_554 1_545
P3 Cu2 P1 98.03(6) . .
P3 Cu2 P2 114.35(5) . 1_554
P1 Cu2 P2 113.45(7) . 1_554
P3 Cu2 P2 114.35(5) . .
P1 Cu2 P2 113.45(7) . .
P2 Cu2 P2 103.70(9) 1_554 .
P3 Cu2 Cu1 102.35(4) . 2
P1 Cu2 Cu1 159.62(7) . 2
P2 Cu2 Cu1 57.48(5) 1_554 2
P2 Cu2 Cu1 57.48(5) . 2
P3 Cu2 Cu3 119.97(3) . .
P1 Cu2 Cu3 56.22(4) . .
P2 Cu2 Cu3 125.53(6) 1_554 .
P2 Cu2 Cu3 57.23(5) . .
Cu1 Cu2 Cu3 111.89(4) 2 .
P3 Cu2 Cu3 119.97(3) . 1_554
P1 Cu2 Cu3 56.22(4) . 1_554
P2 Cu2 Cu3 57.23(5) 1_554 1_554
P2 Cu2 Cu3 125.53(6) . 1_554
Cu1 Cu2 Cu3 111.89(4) 2 1_554
Cu3 Cu2 Cu3 91.07(4) . 1_554
P3 Cu2 Mn4 60.58(3) . 1_554
P1 Cu2 Mn4 61.27(4) . 1_554
P2 Cu2 Mn4 85.97(4) 1_554 1_554
P2 Cu2 Mn4 170.33(5) . 1_554
Cu1 Cu2 Mn4 130.32(3) 2 1_554
Cu3 Cu2 Mn4 116.89(4) . 1_554
Cu3 Cu2 Mn4 59.59(3) 1_554 1_554
P3 Cu2 Mn4 60.58(3) . .
P1 Cu2 Mn4 61.27(4) . .
P2 Cu2 Mn4 170.33(5) 1_554 .
P2 Cu2 Mn4 85.97(4) . .
Cu1 Cu2 Mn4 130.32(3) 2 .
Cu3 Cu2 Mn4 59.59(3) . .
Cu3 Cu2 Mn4 116.89(4) 1_554 .
Mn4 Cu2 Mn4 84.37(4) 1_554 .
P3 Cu2 Mn4 59.94(2) . 2_554
P1 Cu2 Mn4 128.41(4) . 2_554
P2 Cu2 Mn4 55.21(5) 1_554 2_554
P2 Cu2 Mn4 118.13(6) . 2_554
Cu1 Cu2 Mn4 64.11(3) 2 2_554
Cu3 Cu2 Mn4 175.23(4) . 2_554
Cu3 Cu2 Mn4 92.91(2) 1_554 2_554
Mn4 Cu2 Mn4 67.53(4) 1_554 2_554
Mn4 Cu2 Mn4 120.51(4) . 2_554
P3 Cu2 Mn4 59.94(2) . 2
P1 Cu2 Mn4 128.41(4) . 2
P2 Cu2 Mn4 118.13(6) 1_554 2
P2 Cu2 Mn4 55.21(5) . 2
Cu1 Cu2 Mn4 64.11(3) 2 2
Cu3 Cu2 Mn4 92.91(2) . 2
Cu3 Cu2 Mn4 175.23(4) 1_554 2
Mn4 Cu2 Mn4 120.51(4) 1_554 2
Mn4 Cu2 Mn4 67.53(4) . 2
Mn4 Cu2 Mn4 83.00(4) 2_554 2
P3 Cu2 Pr1 171.03(4) . .
P1 Cu2 Pr1 90.94(6) . .
P2 Cu2 Pr1 61.38(5) 1_554 .
P2 Cu2 Pr1 61.38(5) . .
Cu1 Cu2 Pr1 68.68(3) 2 .
Cu3 Cu2 Pr1 65.36(3) . .
Cu3 Cu2 Pr1 65.36(3) 1_554 .
Mn4 Cu2 Pr1 124.87(3) 1_554 .
Mn4 Cu2 Pr1 124.87(3) . .
Mn4 Cu2 Pr1 114.08(3) 2_554 .
Mn4 Cu2 Pr1 114.08(3) 2 .
P1 Cu3 P1 105.70(9) 1_556 .
P1 Cu3 P2 110.35(6) 1_556 2_665
P1 Cu3 P2 110.35(6) . 2_665
P1 Cu3 P2 111.91(5) 1_556 .
P1 Cu3 P2 111.91(5) . .
P2 Cu3 P2 106.68(10) 2_665 .
P1 Cu3 Cu2 124.94(7) 1_556 .
P1 Cu3 Cu2 55.60(5) . .
P2 Cu3 Cu2 124.68(4) 2_665 .
P2 Cu3 Cu2 56.31(4) . .
P1 Cu3 Cu2 55.60(5) 1_556 1_556
P1 Cu3 Cu2 124.94(7) . 1_556
P2 Cu3 Cu2 124.68(4) 2_665 1_556
P2 Cu3 Cu2 56.31(4) . 1_556
Cu2 Cu3 Cu2 91.07(4) . 1_556
P1 Cu3 Mn4 62.67(5) 1_556 .
P1 Cu3 Mn4 62.67(5) . .
P2 Cu3 Mn4 165.67(7) 2_665 .
P2 Cu3 Mn4 87.65(6) . .
Cu2 Cu3 Mn4 63.25(3) . .
Cu2 Cu3 Mn4 63.25(3) 1_556 .
P1 Cu3 Cu1 55.00(5) 1_556 3_666
P1 Cu3 Cu1 121.81(6) . 3_666
P2 Cu3 Cu1 55.36(4) 2_665 3_666
P2 Cu3 Cu1 126.28(3) . 3_666
Cu2 Cu3 Cu1 177.41(4) . 3_666
Cu2 Cu3 Cu1 90.77(2) 1_556 3_666
Mn4 Cu3 Cu1 116.11(3) . 3_666
P1 Cu3 Cu1 121.81(6) 1_556 3_665
P1 Cu3 Cu1 55.00(5) . 3_665
P2 Cu3 Cu1 55.36(4) 2_665 3_665
P2 Cu3 Cu1 126.28(3) . 3_665
Cu2 Cu3 Cu1 90.77(2) . 3_665
Cu2 Cu3 Cu1 177.41(4) 1_556 3_665
Mn4 Cu3 Cu1 116.11(3) . 3_665
Cu1 Cu3 Cu1 87.34(3) 3_666 3_665
P1 Cu3 Pr1 90.56(4) 1_556 1_556
P1 Cu3 Pr1 163.71(5) . 1_556
P2 Cu3 Pr1 61.56(4) 2_665 1_556
P2 Cu3 Pr1 61.15(4) . 1_556
Cu2 Cu3 Pr1 115.61(4) . 1_556
Cu2 Cu3 Pr1 65.26(2) 1_556 1_556
Mn4 Cu3 Pr1 128.42(3) . 1_556
Cu1 Cu3 Pr1 66.86(2) 3_666 1_556
Cu1 Cu3 Pr1 115.47(3) 3_665 1_556
P1 Cu3 Pr1 163.71(5) 1_556 .
P1 Cu3 Pr1 90.56(4) . .
P2 Cu3 Pr1 61.56(4) 2_665 .
P2 Cu3 Pr1 61.15(4) . .
Cu2 Cu3 Pr1 65.26(2) . .
Cu2 Cu3 Pr1 115.60(4) 1_556 .
Mn4 Cu3 Pr1 128.42(3) . .
Cu1 Cu3 Pr1 115.47(3) 3_666 .
Cu1 Cu3 Pr1 66.86(2) 3_665 .
Pr1 Cu3 Pr1 73.170(19) 1_556 .
P1 Cu3 Pr2 60.44(5) 1_556 .
P1 Cu3 Pr2 60.44(5) . .
P2 Cu3 Pr2 89.94(6) 2_665 .
P2 Cu3 Pr2 163.38(6) . .
Cu2 Cu3 Pr2 114.16(3) . .
Cu2 Cu3 Pr2 114.16(3) 1_556 .
Mn4 Cu3 Pr2 75.73(3) . .
Cu1 Cu3 Pr2 63.38(2) 3_666 .
Cu1 Cu3 Pr2 63.38(2) 3_665 .
Pr1 Cu3 Pr2 130.24(2) 1_556 .
Pr1 Cu3 Pr2 130.24(2) . .
P2 Mn4 P3 102.29(4) 3 .
P2 Mn4 P3 102.29(4) 3 1_556
P3 Mn4 P3 92.21(4) . 1_556
P2 Mn4 P1 101.93(7) 3 .
P3 Mn4 P1 83.63(3) . .
P3 Mn4 P1 155.75(6) 1_556 .
P2 Mn4 P1 101.93(7) 3 1_556
P3 Mn4 P1 155.75(6) . 1_556
P3 Mn4 P1 83.63(3) 1_556 1_556
P1 Mn4 P1 90.41(7) . 1_556
P2 Mn4 Cu3 136.79(7) 3 .
P3 Mn4 Cu3 107.26(3) . .
P3 Mn4 Cu3 107.26(3) 1_556 .
P1 Mn4 Cu3 52.27(4) . .
P1 Mn4 Cu3 52.27(4) 1_556 .
P2 Mn4 Cu2 137.82(2) 3 .
P3 Mn4 Cu2 50.245(19) . .
P3 Mn4 Cu2 109.16(4) 1_556 .
P1 Mn4 Cu2 50.81(5) . .
P1 Mn4 Cu2 108.73(6) 1_556 .
Cu3 Mn4 Cu2 57.16(3) . .
P2 Mn4 Cu2 137.82(2) 3 1_556
P3 Mn4 Cu2 109.16(4) . 1_556
P3 Mn4 Cu2 50.245(19) 1_556 1_556
P1 Mn4 Cu2 108.73(6) . 1_556
P1 Mn4 Cu2 50.81(5) 1_556 1_556
Cu3 Mn4 Cu2 57.16(3) . 1_556
Cu2 Mn4 Cu2 84.36(4) . 1_556
P2 Mn4 Cu2 53.12(3) 3 3
P3 Mn4 Cu2 49.81(2) . 3
P3 Mn4 Cu2 108.04(4) 1_556 3
P1 Mn4 Cu2 87.46(4) . 3
P1 Mn4 Cu2 153.65(6) 1_556 3
Cu3 Mn4 Cu2 138.09(2) . 3
Cu2 Mn4 Cu2 90.07(3) . 3
Cu2 Mn4 Cu2 153.01(5) 1_556 3
P2 Mn4 Cu2 53.12(3) 3 3_556
P3 Mn4 Cu2 108.04(4) . 3_556
P3 Mn4 Cu2 49.81(2) 1_556 3_556
P1 Mn4 Cu2 153.65(6) . 3_556
P1 Mn4 Cu2 87.46(4) 1_556 3_556
Cu3 Mn4 Cu2 138.09(2) . 3_556
Cu2 Mn4 Cu2 153.02(5) . 3_556
Cu2 Mn4 Cu2 90.07(3) 1_556 3_556
Cu2 Mn4 Cu2 83.00(4) 3 3_556
P2 Mn4 Cu1 52.45(4) 3 .
P3 Mn4 Cu1 87.329(18) . .
P3 Mn4 Cu1 153.72(5) 1_556 .
P1 Mn4 Cu1 50.23(4) . .
P1 Mn4 Cu1 106.80(5) 1_556 .
Cu3 Mn4 Cu1 97.92(4) . .
Cu2 Mn4 Cu1 90.61(2) . .
Cu2 Mn4 Cu1 152.83(5) 1_556 .
Cu2 Mn4 Cu1 53.20(3) 3 .
Cu2 Mn4 Cu1 105.56(4) 3_556 .
P2 Mn4 Cu1 52.45(4) 3 1_556
P3 Mn4 Cu1 153.72(5) . 1_556
P3 Mn4 Cu1 87.329(18) 1_556 1_556
P1 Mn4 Cu1 106.80(5) . 1_556
P1 Mn4 Cu1 50.23(4) 1_556 1_556
Cu3 Mn4 Cu1 97.92(4) . 1_556
Cu2 Mn4 Cu1 152.83(5) . 1_556
Cu2 Mn4 Cu1 90.61(2) 1_556 1_556
Cu2 Mn4 Cu1 105.56(4) 3 1_556
Cu2 Mn4 Cu1 53.20(3) 3_556 1_556
Cu1 Mn4 Cu1 81.76(4) . 1_556
Cu2 P1 Cu3 68.18(5) . 1_554
Cu2 P1 Cu3 68.17(5) . .
Cu3 P1 Cu3 105.70(9) 1_554 .
Cu2 P1 Cu1 118.45(9) . .
Cu3 P1 Cu1 126.55(5) 1_554 .
Cu3 P1 Cu1 126.55(5) . .
Cu2 P1 Cu1 108.14(9) . 3_665
Cu3 P1 Cu1 70.34(6) 1_554 3_665
Cu3 P1 Cu1 70.34(6) . 3_665
Cu1 P1 Cu1 133.41(10) . 3_665
Cu2 P1 Mn4 67.92(5) . 1_554
Cu3 P1 Mn4 65.06(4) 1_554 1_554
Cu3 P1 Mn4 135.20(9) . 1_554
Cu1 P1 Mn4 69.82(5) . 1_554
Cu1 P1 Mn4 133.11(4) 3_665 1_554
Cu2 P1 Mn4 67.92(5) . .
Cu3 P1 Mn4 135.20(9) 1_554 .
Cu3 P1 Mn4 65.06(4) . .
Cu1 P1 Mn4 69.82(5) . .
Cu1 P1 Mn4 133.11(4) 3_665 .
Mn4 P1 Mn4 90.41(7) 1_554 .
Cu2 P1 Pr2 139.01(3) . 1_554
Cu3 P1 Pr2 74.18(3) 1_554 1_554
Cu3 P1 Pr2 140.10(9) . 1_554
Cu1 P1 Pr2 72.66(5) . 1_554
Cu1 P1 Pr2 72.45(5) 3_665 1_554
Mn4 P1 Pr2 82.10(3) 1_554 1_554
Mn4 P1 Pr2 142.02(8) . 1_554
Cu2 P1 Pr2 139.01(3) . .
Cu3 P1 Pr2 140.10(9) 1_554 .
Cu3 P1 Pr2 74.18(3) . .
Cu1 P1 Pr2 72.66(5) . .
Cu1 P1 Pr2 72.45(5) 3_665 .
Mn4 P1 Pr2 142.02(8) 1_554 .
Mn4 P1 Pr2 82.10(3) . .
Pr2 P1 Pr2 81.42(5) 1_554 .
Cu3 P2 Cu1 70.02(6) 3_565 2
Cu3 P2 Cu1 70.02(6) 3_565 2_556
Cu1 P2 Cu1 104.13(9) 2 2_556
Cu3 P2 Cu2 128.09(4) 3_565 1_556
Cu1 P2 Cu2 144.51(10) 2 1_556
Cu1 P2 Cu2 64.76(3) 2_556 1_556
Cu3 P2 Cu2 128.09(4) 3_565 .
Cu1 P2 Cu2 64.77(3) 2 .
Cu1 P2 Cu2 144.51(10) 2_556 .
Cu2 P2 Cu2 103.70(9) 1_556 .
Cu3 P2 Cu3 133.32(10) 3_565 .
Cu1 P2 Cu3 127.31(5) 2 .
Cu1 P2 Cu3 127.31(5) 2_556 .
Cu2 P2 Cu3 66.47(5) 1_556 .
Cu2 P2 Cu3 66.47(5) . .
Cu3 P2 Mn4 117.54(9) 3_565 2
Cu1 P2 Mn4 72.83(6) 2 2
Cu1 P2 Mn4 72.83(6) 2_556 2
Cu2 P2 Mn4 71.68(6) 1_556 2
Cu2 P2 Mn4 71.68(6) . 2
Cu3 P2 Mn4 109.14(8) . 2
Cu3 P2 Pr1 72.78(5) 3_565 1_556
Cu1 P2 Pr1 140.21(9) 2 1_556
Cu1 P2 Pr1 75.35(3) 2_556 1_556
Cu2 P2 Pr1 72.33(4) 1_556 1_556
Cu2 P2 Pr1 135.63(9) . 1_556
Cu3 P2 Pr1 72.07(5) . 1_556
Mn4 P2 Pr1 139.42(3) 2 1_556
Cu3 P2 Pr1 72.78(5) 3_565 .
Cu1 P2 Pr1 75.35(3) 2 .
Cu1 P2 Pr1 140.21(9) 2_556 .
Cu2 P2 Pr1 135.63(9) 1_556 .
Cu2 P2 Pr1 72.34(4) . .
Cu3 P2 Pr1 72.07(5) . .
Mn4 P2 Pr1 139.42(3) 2 .
Pr1 P2 Pr1 80.70(5) 1_556 .
Cu2 P3 Cu2 120.0 . 2
Cu2 P3 Cu2 120.0 . 3
Cu2 P3 Cu2 120.0 2 3
Cu2 P3 Mn4 69.18(3) . .
Cu2 P3 Mn4 133.890(18) 2 .
Cu2 P3 Mn4 70.25(3) 3 .
Cu2 P3 Mn4 133.890(18) . 3_554
Cu2 P3 Mn4 70.25(3) 2 3_554
Cu2 P3 Mn4 69.18(3) 3 3_554
Mn4 P3 Mn4 139.432(14) . 3_554
Cu2 P3 Mn4 70.25(3) . 2
Cu2 P3 Mn4 69.18(3) 2 2
Cu2 P3 Mn4 133.890(18) 3 2
Mn4 P3 Mn4 73.81(3) . 2
Mn4 P3 Mn4 139.432(14) 3_554 2
Cu2 P3 Mn4 70.25(3) . 2_554
Cu2 P3 Mn4 69.18(3) 2 2_554
Cu2 P3 Mn4 133.890(18) 3 2_554
Mn4 P3 Mn4 139.432(14) . 2_554
Mn4 P3 Mn4 73.81(3) 3_554 2_554
Mn4 P3 Mn4 92.21(4) 2 2_554
Cu2 P3 Mn4 133.890(18) . 3
Cu2 P3 Mn4 70.25(3) 2 3
Cu2 P3 Mn4 69.18(3) 3 3
Mn4 P3 Mn4 73.81(3) . 3
Mn4 P3 Mn4 92.21(4) 3_554 3
Mn4 P3 Mn4 73.81(3) 2 3
Mn4 P3 Mn4 139.432(14) 2_554 3
Cu2 P3 Mn4 69.18(3) . 1_554
Cu2 P3 Mn4 133.890(18) 2 1_554
Cu2 P3 Mn4 70.25(3) 3 1_554
Mn4 P3 Mn4 92.21(4) . 1_554
Mn4 P3 Mn4 73.81(3) 3_554 1_554
Mn4 P3 Mn4 139.432(14) 2 1_554
Mn4 P3 Mn4 73.81(3) 2_554 1_554
Mn4 P3 Mn4 139.432(14) 3 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 P2 2.9738(16) 3_565
Pr1 P2 2.9738(16) 3_564
Pr1 P2 2.9738(16) 1_554
Pr1 P2 2.9738(16) 2_665
Pr1 P2 2.9738(16) 2_664
Pr1 P2 2.9738(16) .
Pr1 Cu3 3.2305(7) .
Pr1 Cu3 3.2305(7) 3_564
Pr1 Cu3 3.2305(7) 2_665
Pr1 Cu3 3.2305(7) 3_565
Pr1 Cu3 3.2305(7) 2_664
Pr1 Cu3 3.2305(7) 1_554
Pr2 P1 2.9521(15) 2_655
Pr2 P1 2.9521(15) 2_656
Pr2 P1 2.9521(15) 3_666
Pr2 P1 2.9521(15) 3_665
Pr2 P1 2.9521(15) 1_556
Pr2 P1 2.9521(15) .
Pr2 Cu1 3.2063(8) 2_656
Pr2 Cu1 3.2063(8) 2_655
Pr2 Cu1 3.2063(8) 1_556
Pr2 Cu1 3.2063(8) .
Pr2 Cu1 3.2063(8) 3_666
Pr2 Cu1 3.2063(8) 3_665
Cu1 P1 2.409(2) .
Cu1 P1 2.426(2) 2_655
Cu1 P2 2.4411(15) 3_554
Cu1 P2 2.4411(15) 3
Cu1 Cu2 2.6187(14) 3
Cu1 Cu3 2.7885(8) 2_655
Cu1 Cu3 2.7885(8) 2_654
Cu1 Mn4 2.9420(11) 1_554
Cu1 Mn4 2.9420(11) .
Cu1 Pr2 3.2063(8) 1_554
Cu1 Pr1 3.3363(10) 1_545
Cu2 P3 2.3584(9) .
Cu2 P1 2.398(2) .
Cu2 P2 2.4484(14) 1_554
Cu2 P2 2.4484(14) .
Cu2 Cu1 2.6187(14) 2
Cu2 Cu3 2.6979(9) .
Cu2 Cu3 2.6979(9) 1_554
Cu2 Mn4 2.8673(11) 1_554
Cu2 Mn4 2.8673(11) .
Cu2 Mn4 2.9058(11) 2_554
Cu2 Mn4 2.9058(11) 2
Cu3 P1 2.4156(14) 1_556
Cu3 P1 2.4156(14) .
Cu3 P2 2.419(2) 2_665
Cu3 P2 2.474(2) .
Cu3 Cu2 2.6979(9) 1_556
Cu3 Mn4 2.7693(15) .
Cu3 Cu1 2.7885(8) 3_666
Cu3 Cu1 2.7885(8) 3_665
Cu3 Pr1 3.2304(7) 1_556
Mn4 P2 2.514(2) 3
Mn4 P3 2.6719(8) .
Mn4 P3 2.6719(8) 1_556
Mn4 P1 2.7132(17) .
Mn4 P1 2.7132(17) 1_556
Mn4 Cu2 2.8673(11) 1_556
Mn4 Cu2 2.9058(11) 3
Mn4 Cu2 2.9058(11) 3_556
Mn4 Cu1 2.9420(11) 1_556
P1 Cu3 2.4156(14) 1_554
P1 Cu1 2.426(2) 3_665
P1 Mn4 2.7132(17) 1_554
P1 Pr2 2.9521(15) 1_554
P2 Cu3 2.419(2) 3_565
P2 Cu1 2.4411(15) 2
P2 Cu1 2.4411(15) 2_556
P2 Cu2 2.4484(14) 1_556
P2 Mn4 2.514(2) 2
P2 Pr1 2.9738(16) 1_556
P3 Cu2 2.3584(9) 2
P3 Cu2 2.3584(9) 3
P3 Mn4 2.6719(8) 3_554
P3 Mn4 2.6719(8) 2
P3 Mn4 2.6719(8) 2_554
P3 Mn4 2.6719(8) 3
P3 Mn4 2.6719(8) 1_554
