#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:05:52 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333629.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_4333629
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     'Sm2 Mn3 Cu9 P7'
_chemical_formula_sum            'Cu9 Mn3 P7 Sm2'
_chemical_formula_weight         1254.17
_chemical_name_common
;
 samarium manganese copper phosphide (2/3/9/7)
;
_chemical_name_systematic
;
 samarium 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                   9.6356(2)
_cell_length_b                   9.6356(2)
_cell_length_c                   3.8188(2)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.86
_cell_measurement_theta_min      2.44
_cell_volume                     307.054(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0135
_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            4266
_diffrn_reflns_theta_full        33.05
_diffrn_reflns_theta_max         33.05
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    28.448
_exptl_absorpt_correction_T_max  0.4263
_exptl_absorpt_correction_T_min  0.1329
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.783
_exptl_crystal_description       needle
_exptl_crystal_F_000             565
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.501(17)
_refine_ls_extinction_coef       0.0104(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0124
_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)+(0.0117P)²+0.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0278
_reflns_number_gt                856
_reflns_number_total             861
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_06.cif
_cod_data_source_block           sm2mn3cu9p7
_cod_database_code               4333629
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
Sm1 Sm 0.3333 0.6667 0.0000 0.00529(8) Uani 1 6 d S
Sm2 Sm 0.6667 0.3333 0.5000 0.00662(8) Uani 1 6 d S
Cu1 Cu 0.42549(7) 0.04761(7) 0.0000 0.00763(11) Uani 1 2 d S
Cu2 Cu 0.16506(6) 0.28196(6) 0.0000 0.00677(9) Uani 1 2 d S
Cu3 Cu 0.38737(7) 0.42845(7) 0.5000 0.00742(11) Uani 1 2 d S
Mn4 Mn 0.22155(8) 0.09423(8) 0.5000 0.00811(12) Uani 1 2 d S
P1 P 0.41995(14) 0.29355(14) 0.0000 0.00530(18) Uani 1 2 d S
P2 P 0.12639(15) 0.41675(14) 0.5000 0.00580(18) Uani 1 2 d S
P3 P 0.0000 0.0000 0.0000 0.0056(3) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 P2 82.27(2) . 3_565
P2 Sm1 P2 135.356(11) . 3_564
P2 Sm1 P2 81.14(3) 3_565 3_564
P2 Sm1 P2 81.14(3) . 1_554
P2 Sm1 P2 135.357(11) 3_565 1_554
P2 Sm1 P2 82.27(2) 3_564 1_554
P2 Sm1 P2 82.27(2) . 2_665
P2 Sm1 P2 82.27(2) 3_565 2_665
P2 Sm1 P2 135.357(11) 3_564 2_665
P2 Sm1 P2 135.357(11) 1_554 2_665
P2 Sm1 P2 135.357(11) . 2_664
P2 Sm1 P2 135.357(11) 3_565 2_664
P2 Sm1 P2 82.27(2) 3_564 2_664
P2 Sm1 P2 82.27(2) 1_554 2_664
P2 Sm1 P2 81.14(3) 2_665 2_664
P2 Sm1 Cu2 93.89(3) . 3_565
P2 Sm1 Cu2 46.441(19) 3_565 3_565
P2 Sm1 Cu2 46.440(19) 3_564 3_565
P2 Sm1 Cu2 93.89(3) 1_554 3_565
P2 Sm1 Cu2 128.41(2) 2_665 3_565
P2 Sm1 Cu2 128.41(2) 2_664 3_565
P2 Sm1 Cu2 128.41(2) . 2_665
P2 Sm1 Cu2 93.89(3) 3_565 2_665
P2 Sm1 Cu2 93.89(3) 3_564 2_665
P2 Sm1 Cu2 128.41(2) 1_554 2_665
P2 Sm1 Cu2 46.440(19) 2_665 2_665
P2 Sm1 Cu2 46.441(19) 2_664 2_665
Cu2 Sm1 Cu2 120.0 3_565 2_665
P2 Sm1 Cu2 46.441(19) . .
P2 Sm1 Cu2 128.41(2) 3_565 .
P2 Sm1 Cu2 128.41(2) 3_564 .
P2 Sm1 Cu2 46.441(19) 1_554 .
P2 Sm1 Cu2 93.89(3) 2_665 .
P2 Sm1 Cu2 93.89(3) 2_664 .
Cu2 Sm1 Cu2 120.0 3_565 .
Cu2 Sm1 Cu2 120.0 2_665 .
P2 Sm1 Cu3 94.16(2) . 3_564
P2 Sm1 Cu3 94.96(2) 3_565 3_564
P2 Sm1 Cu3 46.81(3) 3_564 3_564
P2 Sm1 Cu3 45.71(3) 1_554 3_564
P2 Sm1 Cu3 175.733(16) 2_665 3_564
P2 Sm1 Cu3 103.082(17) 2_664 3_564
Cu2 Sm1 Cu3 49.256(10) 3_565 3_564
Cu2 Sm1 Cu3 137.316(9) 2_665 3_564
Cu2 Sm1 Cu3 85.273(13) . 3_564
P2 Sm1 Cu3 45.71(3) . 3_565
P2 Sm1 Cu3 46.81(3) 3_565 3_565
P2 Sm1 Cu3 94.96(2) 3_564 3_565
P2 Sm1 Cu3 94.16(2) 1_554 3_565
P2 Sm1 Cu3 103.082(17) 2_665 3_565
P2 Sm1 Cu3 175.733(16) 2_664 3_565
Cu2 Sm1 Cu3 49.256(10) 3_565 3_565
Cu2 Sm1 Cu3 137.316(9) 2_665 3_565
Cu2 Sm1 Cu3 85.273(13) . 3_565
Cu3 Sm1 Cu3 72.689(12) 3_564 3_565
P2 Sm1 Cu3 103.083(17) . 2_665
P2 Sm1 Cu3 45.71(3) 3_565 2_665
P2 Sm1 Cu3 94.16(2) 3_564 2_665
P2 Sm1 Cu3 175.733(16) 1_554 2_665
P2 Sm1 Cu3 46.81(3) 2_665 2_665
P2 Sm1 Cu3 94.96(2) 2_664 2_665
Cu2 Sm1 Cu3 85.274(13) 3_565 2_665
Cu2 Sm1 Cu3 49.254(10) 2_665 2_665
Cu2 Sm1 Cu3 137.315(9) . 2_665
Cu3 Sm1 Cu3 132.503(4) 3_564 2_665
Cu3 Sm1 Cu3 88.464(9) 3_565 2_665
P1 Sm2 P1 81.64(3) 2_655 2_656
P1 Sm2 P1 135.532(11) 2_655 3_666
P1 Sm2 P1 81.90(2) 2_656 3_666
P1 Sm2 P1 81.90(2) 2_655 3_665
P1 Sm2 P1 135.532(11) 2_656 3_665
P1 Sm2 P1 81.64(3) 3_666 3_665
P1 Sm2 P1 135.532(11) 2_655 1_556
P1 Sm2 P1 81.90(2) 2_656 1_556
P1 Sm2 P1 81.90(2) 3_666 1_556
P1 Sm2 P1 135.532(11) 3_665 1_556
P1 Sm2 P1 81.90(2) 2_655 .
P1 Sm2 P1 135.532(11) 2_656 .
P1 Sm2 P1 135.531(11) 3_666 .
P1 Sm2 P1 81.90(2) 3_665 .
P1 Sm2 P1 81.64(3) 1_556 .
P1 Sm2 Cu1 46.29(3) 2_655 .
P1 Sm2 Cu1 95.14(2) 2_656 .
P1 Sm2 Cu1 175.833(16) 3_666 .
P1 Sm2 Cu1 102.523(17) 3_665 .
P1 Sm2 Cu1 94.81(2) 1_556 .
P1 Sm2 Cu1 45.84(3) . .
P1 Sm2 Cu1 94.81(2) 2_655 2_656
P1 Sm2 Cu1 45.84(3) 2_656 2_656
P1 Sm2 Cu1 46.29(3) 3_666 2_656
P1 Sm2 Cu1 95.14(2) 3_665 2_656
P1 Sm2 Cu1 102.523(17) 1_556 2_656
P1 Sm2 Cu1 175.833(16) . 2_656
Cu1 Sm2 Cu1 132.706(4) . 2_656
P1 Sm2 Cu1 45.84(3) 2_655 2_655
P1 Sm2 Cu1 94.81(2) 2_656 2_655
P1 Sm2 Cu1 95.14(2) 3_666 2_655
P1 Sm2 Cu1 46.29(3) 3_665 2_655
P1 Sm2 Cu1 175.833(16) 1_556 2_655
P1 Sm2 Cu1 102.524(17) . 2_655
Cu1 Sm2 Cu1 88.013(9) . 2_655
Cu1 Sm2 Cu1 73.316(13) 2_656 2_655
P1 Sm2 Cu1 95.14(2) 2_655 1_556
P1 Sm2 Cu1 46.29(3) 2_656 1_556
P1 Sm2 Cu1 102.523(17) 3_666 1_556
P1 Sm2 Cu1 175.833(16) 3_665 1_556
P1 Sm2 Cu1 45.84(3) 1_556 1_556
P1 Sm2 Cu1 94.81(2) . 1_556
Cu1 Sm2 Cu1 73.316(13) . 1_556
Cu1 Sm2 Cu1 88.013(9) 2_656 1_556
Cu1 Sm2 Cu1 132.705(4) 2_655 1_556
P1 Sm2 Cu1 175.833(16) 2_655 3_666
P1 Sm2 Cu1 102.523(17) 2_656 3_666
P1 Sm2 Cu1 45.84(3) 3_666 3_666
P1 Sm2 Cu1 94.81(2) 3_665 3_666
P1 Sm2 Cu1 46.29(3) 1_556 3_666
P1 Sm2 Cu1 95.14(2) . 3_666
Cu1 Sm2 Cu1 132.705(4) . 3_666
Cu1 Sm2 Cu1 88.013(9) 2_656 3_666
Cu1 Sm2 Cu1 132.705(4) 2_655 3_666
Cu1 Sm2 Cu1 88.013(9) 1_556 3_666
P1 Sm2 Cu1 102.523(17) 2_655 3_665
P1 Sm2 Cu1 175.833(16) 2_656 3_665
P1 Sm2 Cu1 94.81(2) 3_666 3_665
P1 Sm2 Cu1 45.84(3) 3_665 3_665
P1 Sm2 Cu1 95.14(2) 1_556 3_665
P1 Sm2 Cu1 46.29(3) . 3_665
Cu1 Sm2 Cu1 88.012(9) . 3_665
Cu1 Sm2 Cu1 132.705(4) 2_656 3_665
Cu1 Sm2 Cu1 88.013(9) 2_655 3_665
Cu1 Sm2 Cu1 132.705(4) 1_556 3_665
Cu1 Sm2 Cu1 73.316(13) 3_666 3_665
P1 Cu1 P1 105.33(5) . 2_655
P1 Cu1 P2 114.25(3) . 3_554
P1 Cu1 P2 110.13(4) 2_655 3_554
P1 Cu1 P2 114.25(3) . 3
P1 Cu1 P2 110.13(4) 2_655 3
P2 Cu1 P2 102.80(5) 3_554 3
P1 Cu1 Cu2 101.22(3) . 3
P1 Cu1 Cu2 153.45(4) 2_655 3
P2 Cu1 Cu2 57.28(3) 3_554 3
P2 Cu1 Cu2 57.28(3) 3 3
P1 Cu1 Cu3 125.11(2) . 2_655
P1 Cu1 Cu3 55.321(19) 2_655 2_655
P2 Cu1 Cu3 120.63(3) 3_554 2_655
P2 Cu1 Cu3 54.83(3) 3 2_655
Cu2 Cu1 Cu3 108.188(17) 3 2_655
P1 Cu1 Cu3 125.11(2) . 2_654
P1 Cu1 Cu3 55.321(19) 2_655 2_654
P2 Cu1 Cu3 54.83(3) 3_554 2_654
P2 Cu1 Cu3 120.63(3) 3 2_654
Cu2 Cu1 Cu3 108.188(17) 3 2_654
Cu3 Cu1 Cu3 87.969(17) 2_655 2_654
P1 Cu1 Mn4 60.03(2) . 1_554
P1 Cu1 Mn4 133.06(2) 2_655 1_554
P2 Cu1 Mn4 55.11(3) 3_554 1_554
P2 Cu1 Mn4 116.50(4) 3 1_554
Cu2 Cu1 Mn4 62.421(19) 3 1_554
Cu3 Cu1 Mn4 170.60(2) 2_655 1_554
Cu3 Cu1 Mn4 94.694(13) 2_654 1_554
P1 Cu1 Mn4 60.03(2) . .
P1 Cu1 Mn4 133.06(2) 2_655 .
P2 Cu1 Mn4 116.50(4) 3_554 .
P2 Cu1 Mn4 55.11(3) 3 .
Cu2 Cu1 Mn4 62.420(19) 3 .
Cu3 Cu1 Mn4 94.694(13) 2_655 .
Cu3 Cu1 Mn4 170.60(2) 2_654 .
Mn4 Cu1 Mn4 81.30(2) 1_554 .
P1 Cu1 Sm2 60.97(2) . .
P1 Cu1 Sm2 60.81(2) 2_655 .
P2 Cu1 Sm2 164.99(3) 3_554 .
P2 Cu1 Sm2 91.87(2) 3 .
Cu2 Cu1 Sm2 136.134(13) 3 .
Cu3 Cu1 Sm2 65.695(12) 2_655 .
Cu3 Cu1 Sm2 114.686(17) 2_654 .
Mn4 Cu1 Sm2 120.75(2) 1_554 .
Mn4 Cu1 Sm2 74.539(14) . .
P1 Cu1 Sm2 60.97(2) . 1_554
P1 Cu1 Sm2 60.81(2) 2_655 1_554
P2 Cu1 Sm2 91.87(2) 3_554 1_554
P2 Cu1 Sm2 164.99(3) 3 1_554
Cu2 Cu1 Sm2 136.134(13) 3 1_554
Cu3 Cu1 Sm2 114.687(17) 2_655 1_554
Cu3 Cu1 Sm2 65.696(12) 2_654 1_554
Mn4 Cu1 Sm2 74.538(14) 1_554 1_554
Mn4 Cu1 Sm2 120.75(2) . 1_554
Sm2 Cu1 Sm2 73.316(13) . 1_554
P1 Cu1 Sm1 165.49(3) . 1_545
P1 Cu1 Sm1 89.18(3) 2_655 1_545
P2 Cu1 Sm1 58.98(3) 3_554 1_545
P2 Cu1 Sm1 58.98(3) 3 1_545
Cu2 Cu1 Sm1 64.273(17) 3 1_545
Cu3 Cu1 Sm1 63.349(12) 2_655 1_545
Cu3 Cu1 Sm1 63.349(12) 2_654 1_545
Mn4 Cu1 Sm1 109.910(19) 1_554 1_545
Mn4 Cu1 Sm1 109.910(19) . 1_545
Sm2 Cu1 Sm1 129.041(13) . 1_545
Sm2 Cu1 Sm1 129.041(13) 1_554 1_545
P3 Cu2 P1 97.94(3) . .
P3 Cu2 P2 114.68(3) . 1_554
P1 Cu2 P2 113.57(4) . 1_554
P3 Cu2 P2 114.68(3) . .
P1 Cu2 P2 113.57(4) . .
P2 Cu2 P2 102.96(5) 1_554 .
P3 Cu2 Cu1 102.05(2) . 2
P1 Cu2 Cu1 160.01(4) . 2
P2 Cu2 Cu1 57.38(3) 1_554 2
P2 Cu2 Cu1 57.38(3) . 2
P3 Cu2 Cu3 120.385(19) . .
P1 Cu2 Cu3 56.42(2) . .
P2 Cu2 Cu3 124.81(4) 1_554 .
P2 Cu2 Cu3 57.15(3) . .
Cu1 Cu2 Cu3 111.81(2) 2 .
P3 Cu2 Cu3 120.385(19) . 1_554
P1 Cu2 Cu3 56.42(2) . 1_554
P2 Cu2 Cu3 57.15(3) 1_554 1_554
P2 Cu2 Cu3 124.81(4) . 1_554
Cu1 Cu2 Cu3 111.81(2) 2 1_554
Cu3 Cu2 Cu3 90.70(2) . 1_554
P3 Cu2 Mn4 60.344(15) . 1_554
P1 Cu2 Mn4 61.08(3) . 1_554
P2 Cu2 Mn4 86.69(2) 1_554 1_554
P2 Cu2 Mn4 170.34(3) . 1_554
Cu1 Cu2 Mn4 130.406(15) 2 1_554
Cu3 Cu2 Mn4 116.93(3) . 1_554
Cu3 Cu2 Mn4 60.264(18) 1_554 1_554
P3 Cu2 Mn4 60.343(15) . .
P1 Cu2 Mn4 61.08(3) . .
P2 Cu2 Mn4 170.34(3) 1_554 .
P2 Cu2 Mn4 86.69(2) . .
Cu1 Cu2 Mn4 130.406(15) 2 .
Cu3 Cu2 Mn4 60.265(18) . .
Cu3 Cu2 Mn4 116.93(3) 1_554 .
Mn4 Cu2 Mn4 83.65(2) 1_554 .
P3 Cu2 Mn4 59.808(14) . 2_554
P1 Cu2 Mn4 128.53(2) . 2_554
P2 Cu2 Mn4 55.66(3) 1_554 2_554
P2 Cu2 Mn4 117.88(4) . 2_554
Cu1 Cu2 Mn4 63.794(19) 2 2_554
Cu3 Cu2 Mn4 174.95(2) . 2_554
Cu3 Cu2 Mn4 93.320(12) 1_554 2_554
Mn4 Cu2 Mn4 67.84(2) 1_554 2_554
Mn4 Cu2 Mn4 120.15(2) . 2_554
P3 Cu2 Mn4 59.808(14) . 2
P1 Cu2 Mn4 128.53(2) . 2
P2 Cu2 Mn4 117.88(4) 1_554 2
P2 Cu2 Mn4 55.66(3) . 2
Cu1 Cu2 Mn4 63.794(19) 2 2
Cu3 Cu2 Mn4 93.320(12) . 2
Cu3 Cu2 Mn4 174.95(2) 1_554 2
Mn4 Cu2 Mn4 120.15(2) 1_554 2
Mn4 Cu2 Mn4 67.84(2) . 2
Mn4 Cu2 Mn4 82.50(2) 2_554 2
P3 Cu2 Sm1 170.23(2) . .
P1 Cu2 Sm1 91.83(3) . .
P2 Cu2 Sm1 60.67(3) 1_554 .
P2 Cu2 Sm1 60.67(3) . .
Cu1 Cu2 Sm1 68.186(17) 2 .
Cu3 Cu2 Sm1 65.436(15) . .
Cu3 Cu2 Sm1 65.437(15) 1_554 .
Mn4 Cu2 Sm1 125.603(14) 1_554 .
Mn4 Cu2 Sm1 125.603(14) . .
Mn4 Cu2 Sm1 113.628(16) 2_554 .
Mn4 Cu2 Sm1 113.628(16) 2 .
P2 Cu3 P1 111.46(4) 2_665 .
P2 Cu3 P1 111.46(4) 2_665 1_556
P1 Cu3 P1 104.37(5) . 1_556
P2 Cu3 P2 105.07(6) 2_665 .
P1 Cu3 P2 112.33(3) . .
P1 Cu3 P2 112.33(3) 1_556 .
P2 Cu3 Cu2 124.24(2) 2_665 .
P1 Cu3 Cu2 55.89(3) . .
P1 Cu3 Cu2 124.28(4) 1_556 .
P2 Cu3 Cu2 56.44(2) . .
P2 Cu3 Cu2 124.24(2) 2_665 1_556
P1 Cu3 Cu2 124.28(4) . 1_556
P1 Cu3 Cu2 55.89(3) 1_556 1_556
P2 Cu3 Cu2 56.44(2) . 1_556
Cu2 Cu3 Cu2 90.70(2) . 1_556
P2 Cu3 Cu1 56.10(2) 2_665 3_666
P1 Cu3 Cu1 121.94(3) . 3_666
P1 Cu3 Cu1 55.38(3) 1_556 3_666
P2 Cu3 Cu1 125.725(19) . 3_666
Cu2 Cu3 Cu1 177.83(2) . 3_666
Cu2 Cu3 Cu1 90.638(12) 1_556 3_666
P2 Cu3 Cu1 56.10(2) 2_665 3_665
P1 Cu3 Cu1 55.38(3) . 3_665
P1 Cu3 Cu1 121.94(3) 1_556 3_665
P2 Cu3 Cu1 125.725(19) . 3_665
Cu2 Cu3 Cu1 90.638(11) . 3_665
Cu2 Cu3 Cu1 177.83(2) 1_556 3_665
Cu1 Cu3 Cu1 87.971(18) 3_666 3_665
P2 Cu3 Mn4 166.95(4) 2_665 .
P1 Cu3 Mn4 62.13(3) . .
P1 Cu3 Mn4 62.13(3) 1_556 .
P2 Cu3 Mn4 87.98(3) . .
Cu2 Cu3 Mn4 63.057(19) . .
Cu2 Cu3 Mn4 63.058(19) 1_556 .
Cu1 Cu3 Mn4 116.152(18) 3_666 .
Cu1 Cu3 Mn4 116.152(18) 3_665 .
P2 Cu3 Sm1 60.86(2) 2_665 1_556
P1 Cu3 Sm1 164.16(3) . 1_556
P1 Cu3 Sm1 91.47(2) 1_556 1_556
P2 Cu3 Sm1 60.47(2) . 1_556
Cu2 Cu3 Sm1 115.18(2) . 1_556
Cu2 Cu3 Sm1 65.309(14) 1_556 1_556
Cu1 Cu3 Sm1 66.946(12) 3_666 1_556
Cu1 Cu3 Sm1 115.566(17) 3_665 1_556
Mn4 Cu3 Sm1 128.263(17) . 1_556
P2 Cu3 Sm1 60.86(2) 2_665 .
P1 Cu3 Sm1 91.47(2) . .
P1 Cu3 Sm1 164.16(3) 1_556 .
P2 Cu3 Sm1 60.47(2) . .
Cu2 Cu3 Sm1 65.309(14) . .
Cu2 Cu3 Sm1 115.18(2) 1_556 .
Cu1 Cu3 Sm1 115.566(17) 3_666 .
Cu1 Cu3 Sm1 66.947(12) 3_665 .
Mn4 Cu3 Sm1 128.263(17) . .
Sm1 Cu3 Sm1 72.689(12) 1_556 .
P2 Cu3 Sm2 91.35(4) 2_665 .
P1 Cu3 Sm2 59.97(3) . .
P1 Cu3 Sm2 59.97(3) 1_556 .
P2 Cu3 Sm2 163.58(3) . .
Cu2 Cu3 Sm2 114.055(19) . .
Cu2 Cu3 Sm2 114.056(19) 1_556 .
Cu1 Cu3 Sm2 63.818(13) 3_666 .
Cu1 Cu3 Sm2 63.818(13) 3_665 .
Mn4 Cu3 Sm2 75.599(19) . .
Sm1 Cu3 Sm2 130.760(14) 1_556 .
Sm1 Cu3 Sm2 130.761(14) . .
P2 Mn4 P3 102.49(2) 3 .
P2 Mn4 P3 102.49(2) 3 1_556
P3 Mn4 P3 91.64(2) . 1_556
P2 Mn4 P1 102.01(4) 3 .
P3 Mn4 P1 84.11(2) . .
P3 Mn4 P1 155.48(4) 1_556 .
P2 Mn4 P1 102.01(4) 3 1_556
P3 Mn4 P1 155.48(4) . 1_556
P3 Mn4 P1 84.11(2) 1_556 1_556
P1 Mn4 P1 89.80(4) . 1_556
P2 Mn4 Cu3 137.10(4) 3 .
P3 Mn4 Cu3 107.008(18) . .
P3 Mn4 Cu3 107.008(18) 1_556 .
P1 Mn4 Cu3 52.17(3) . .
P1 Mn4 Cu3 52.17(3) 1_556 .
P2 Mn4 Cu2 138.174(12) 3 .
P3 Mn4 Cu2 50.503(11) . .
P3 Mn4 Cu2 108.69(2) 1_556 .
P1 Mn4 Cu2 51.01(3) . .
P1 Mn4 Cu2 108.20(3) 1_556 .
Cu3 Mn4 Cu2 56.677(15) . .
P2 Mn4 Cu2 138.175(12) 3 1_556
P3 Mn4 Cu2 108.69(2) . 1_556
P3 Mn4 Cu2 50.503(11) 1_556 1_556
P1 Mn4 Cu2 108.20(3) . 1_556
P1 Mn4 Cu2 51.01(3) 1_556 1_556
Cu3 Mn4 Cu2 56.677(15) . 1_556
Cu2 Mn4 Cu2 83.65(2) . 1_556
P2 Mn4 Cu2 52.99(2) 3 3
P3 Mn4 Cu2 50.132(12) . 3
P3 Mn4 Cu2 107.74(2) 1_556 3
P1 Mn4 Cu2 87.98(2) . 3
P1 Mn4 Cu2 153.59(4) 1_556 3
Cu3 Mn4 Cu2 138.379(12) . 3
Cu2 Mn4 Cu2 90.640(15) . 3
Cu2 Mn4 Cu2 152.95(3) 1_556 3
P2 Mn4 Cu2 52.99(2) 3 3_556
P3 Mn4 Cu2 107.74(2) . 3_556
P3 Mn4 Cu2 50.132(12) 1_556 3_556
P1 Mn4 Cu2 153.59(4) . 3_556
P1 Mn4 Cu2 87.98(2) 1_556 3_556
Cu3 Mn4 Cu2 138.379(12) . 3_556
Cu2 Mn4 Cu2 152.95(3) . 3_556
Cu2 Mn4 Cu2 90.640(15) 1_556 3_556
Cu2 Mn4 Cu2 82.50(2) 3 3_556
P2 Mn4 Cu1 52.57(2) 3 .
P3 Mn4 Cu1 88.008(10) . .
P3 Mn4 Cu1 154.10(3) 1_556 .
P1 Mn4 Cu1 50.14(3) . .
P1 Mn4 Cu1 106.18(3) 1_556 .
Cu3 Mn4 Cu1 97.82(2) . .
Cu2 Mn4 Cu1 90.927(13) . .
Cu2 Mn4 Cu1 152.25(3) 1_556 .
Cu2 Mn4 Cu1 53.785(16) 3 .
Cu2 Mn4 Cu1 105.56(2) 3_556 .
P2 Mn4 Cu1 52.57(2) 3 1_556
P3 Mn4 Cu1 154.10(3) . 1_556
P3 Mn4 Cu1 88.008(10) 1_556 1_556
P1 Mn4 Cu1 106.18(3) . 1_556
P1 Mn4 Cu1 50.14(3) 1_556 1_556
Cu3 Mn4 Cu1 97.82(2) . 1_556
Cu2 Mn4 Cu1 152.25(3) . 1_556
Cu2 Mn4 Cu1 90.928(13) 1_556 1_556
Cu2 Mn4 Cu1 105.56(2) 3 1_556
Cu2 Mn4 Cu1 53.785(16) 3_556 1_556
Cu1 Mn4 Cu1 81.29(2) . 1_556
Cu1 P1 Cu2 118.80(5) . .
Cu1 P1 Cu3 127.21(3) . 1_554
Cu2 P1 Cu3 67.69(3) . 1_554
Cu1 P1 Cu3 127.21(3) . .
Cu2 P1 Cu3 67.69(3) . .
Cu3 P1 Cu3 104.37(5) 1_554 .
Cu1 P1 Cu1 134.67(5) . 3_665
Cu2 P1 Cu1 106.53(5) . 3_665
Cu3 P1 Cu1 69.30(3) 1_554 3_665
Cu3 P1 Cu1 69.30(3) . 3_665
Cu1 P1 Mn4 69.83(3) . 1_554
Cu2 P1 Mn4 67.90(3) . 1_554
Cu3 P1 Mn4 65.70(2) 1_554 1_554
Cu3 P1 Mn4 134.73(5) . 1_554
Cu1 P1 Mn4 133.03(3) 3_665 1_554
Cu1 P1 Mn4 69.83(3) . .
Cu2 P1 Mn4 67.90(3) . .
Cu3 P1 Mn4 134.73(5) 1_554 .
Cu3 P1 Mn4 65.70(2) . .
Cu1 P1 Mn4 133.03(3) 3_665 .
Mn4 P1 Mn4 89.80(4) 1_554 .
Cu1 P1 Sm2 73.19(3) . 1_554
Cu2 P1 Sm2 138.779(16) . 1_554
Cu3 P1 Sm2 74.278(19) 1_554 1_554
Cu3 P1 Sm2 139.62(5) . 1_554
Cu1 P1 Sm2 72.90(3) 3_665 1_554
Mn4 P1 Sm2 82.626(18) 1_554 1_554
Mn4 P1 Sm2 142.60(5) . 1_554
Cu1 P1 Sm2 73.19(3) . .
Cu2 P1 Sm2 138.779(17) . .
Cu3 P1 Sm2 139.62(5) 1_554 .
Cu3 P1 Sm2 74.280(19) . .
Cu1 P1 Sm2 72.90(3) 3_665 .
Mn4 P1 Sm2 142.60(5) 1_554 .
Mn4 P1 Sm2 82.626(18) . .
Sm2 P1 Sm2 81.64(3) 1_554 .
Cu3 P2 Cu2 128.35(3) 3_565 1_556
Cu3 P2 Cu2 128.35(3) 3_565 .
Cu2 P2 Cu2 102.96(5) 1_556 .
Cu3 P2 Cu1 69.07(3) 3_565 2
Cu2 P2 Cu1 143.67(6) 1_556 2
Cu2 P2 Cu1 65.33(2) . 2
Cu3 P2 Cu1 69.07(3) 3_565 2_556
Cu2 P2 Cu1 65.33(2) 1_556 2_556
Cu2 P2 Cu1 143.67(6) . 2_556
Cu1 P2 Cu1 102.80(5) 2 2_556
Cu3 P2 Cu3 134.93(6) 3_565 .
Cu2 P2 Cu3 66.41(3) 1_556 .
Cu2 P2 Cu3 66.41(3) . .
Cu1 P2 Cu3 127.91(3) 2 .
Cu1 P2 Cu3 127.91(3) 2_556 .
Cu3 P2 Mn4 115.94(5) 3_565 2
Cu2 P2 Mn4 71.35(3) 1_556 2
Cu2 P2 Mn4 71.35(3) . 2
Cu1 P2 Mn4 72.32(3) 2 2
Cu1 P2 Mn4 72.32(3) 2_556 2
Cu3 P2 Mn4 109.12(4) . 2
Cu3 P2 Sm1 73.44(3) 3_565 1_556
Cu2 P2 Sm1 72.89(2) 1_556 1_556
Cu2 P2 Sm1 136.35(5) . 1_556
Cu1 P2 Sm1 140.05(5) 2 1_556
Cu1 P2 Sm1 75.525(19) 2_556 1_556
Cu3 P2 Sm1 72.72(3) . 1_556
Mn4 P2 Sm1 139.275(15) 2 1_556
Cu3 P2 Sm1 73.44(3) 3_565 .
Cu2 P2 Sm1 136.35(5) 1_556 .
Cu2 P2 Sm1 72.89(2) . .
Cu1 P2 Sm1 75.525(19) 2 .
Cu1 P2 Sm1 140.05(5) 2_556 .
Cu3 P2 Sm1 72.72(3) . .
Mn4 P2 Sm1 139.275(15) 2 .
Sm1 P2 Sm1 81.14(3) 1_556 .
Cu2 P3 Cu2 120.0 . 2
Cu2 P3 Cu2 120.0 . 3
Cu2 P3 Cu2 120.0 2 3
Cu2 P3 Mn4 69.154(16) . .
Cu2 P3 Mn4 134.177(11) 2 .
Cu2 P3 Mn4 70.061(16) 3 .
Cu2 P3 Mn4 134.177(11) . 3_554
Cu2 P3 Mn4 70.061(16) 2 3_554
Cu2 P3 Mn4 69.154(16) 3 3_554
Mn4 P3 Mn4 139.213(8) . 3_554
Cu2 P3 Mn4 70.061(16) . 2
Cu2 P3 Mn4 69.154(16) 2 2
Cu2 P3 Mn4 134.177(11) 3 2
Mn4 P3 Mn4 74.251(17) . 2
Mn4 P3 Mn4 139.213(8) 3_554 2
Cu2 P3 Mn4 70.061(16) . 2_554
Cu2 P3 Mn4 69.154(16) 2 2_554
Cu2 P3 Mn4 134.177(11) 3 2_554
Mn4 P3 Mn4 139.213(8) . 2_554
Mn4 P3 Mn4 74.251(17) 3_554 2_554
Mn4 P3 Mn4 91.64(2) 2 2_554
Cu2 P3 Mn4 134.177(11) . 3
Cu2 P3 Mn4 70.061(16) 2 3
Cu2 P3 Mn4 69.154(16) 3 3
Mn4 P3 Mn4 74.251(17) . 3
Mn4 P3 Mn4 91.64(2) 3_554 3
Mn4 P3 Mn4 74.251(17) 2 3
Mn4 P3 Mn4 139.213(8) 2_554 3
Cu2 P3 Mn4 69.153(16) . 1_554
Cu2 P3 Mn4 134.177(11) 2 1_554
Cu2 P3 Mn4 70.061(16) 3 1_554
Mn4 P3 Mn4 91.64(2) . 1_554
Mn4 P3 Mn4 74.251(17) 3_554 1_554
Mn4 P3 Mn4 139.213(8) 2 1_554
Mn4 P3 Mn4 74.251(17) 2_554 1_554
Mn4 P3 Mn4 139.213(8) 3 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 P2 2.9358(9) .
Sm1 P2 2.9358(9) 3_565
Sm1 P2 2.9358(9) 3_564
Sm1 P2 2.9358(9) 1_554
Sm1 P2 2.9358(9) 2_665
Sm1 P2 2.9358(9) 2_664
Sm1 Cu2 3.2186(5) 3_565
Sm1 Cu2 3.2186(5) 2_665
Sm1 Cu2 3.2186(5) .
Sm1 Cu3 3.2219(4) 3_564
Sm1 Cu3 3.2219(4) 3_565
Sm1 Cu3 3.2219(4) 2_665
Sm2 P1 2.9211(9) 2_655
Sm2 P1 2.9211(9) 2_656
Sm2 P1 2.9211(9) 3_666
Sm2 P1 2.9211(9) 3_665
Sm2 P1 2.9211(9) 1_556
Sm2 P1 2.9211(9) .
Sm2 Cu1 3.1981(5) .
Sm2 Cu1 3.1981(5) 2_656
Sm2 Cu1 3.1981(5) 2_655
Sm2 Cu1 3.1981(5) 1_556
Sm2 Cu1 3.1981(5) 3_666
Sm2 Cu1 3.1981(5) 3_665
Cu1 P1 2.3969(14) .
Cu1 P1 2.4187(14) 2_655
Cu1 P2 2.4432(9) 3_554
Cu1 P2 2.4432(9) 3
Cu1 Cu2 2.6358(8) 3
Cu1 Cu3 2.7495(4) 2_655
Cu1 Cu3 2.7495(4) 2_654
Cu1 Mn4 2.9312(7) 1_554
Cu1 Mn4 2.9312(7) .
Cu1 Sm2 3.1981(5) 1_554
Cu1 Sm1 3.3170(6) 1_545
Cu2 P3 2.3643(5) .
Cu2 P1 2.4021(13) .
Cu2 P2 2.4404(8) 1_554
Cu2 P2 2.4404(8) .
Cu2 Cu1 2.6359(8) 2
Cu2 Cu3 2.6839(5) .
Cu2 Cu3 2.6839(5) 1_554
Cu2 Mn4 2.8633(7) 1_554
Cu2 Mn4 2.8633(7) .
Cu2 Mn4 2.8958(7) 2_554
Cu2 Mn4 2.8958(7) 2
Cu3 P2 2.4061(14) 2_665
Cu3 P1 2.4170(9) .
Cu3 P1 2.4171(9) 1_556
Cu3 P2 2.4603(14) .
Cu3 Cu2 2.6839(5) 1_556
Cu3 Cu1 2.7494(4) 3_666
Cu3 Cu1 2.7494(4) 3_665
Cu3 Mn4 2.7890(9) .
Cu3 Sm1 3.2219(4) 1_556
Mn4 P2 2.5235(13) 3
Mn4 P3 2.6625(5) .
Mn4 P3 2.6625(5) 1_556
Mn4 P1 2.7051(10) .
Mn4 P1 2.7051(10) 1_556
Mn4 Cu2 2.8633(7) 1_556
Mn4 Cu2 2.8958(7) 3
Mn4 Cu2 2.8958(7) 3_556
Mn4 Cu1 2.9312(7) 1_556
P1 Cu3 2.4170(9) 1_554
P1 Cu1 2.4187(14) 3_665
P1 Mn4 2.7051(10) 1_554
P1 Sm2 2.9211(9) 1_554
P2 Cu3 2.4060(14) 3_565
P2 Cu2 2.4404(8) 1_556
P2 Cu1 2.4432(9) 2
P2 Cu1 2.4432(9) 2_556
P2 Mn4 2.5235(13) 2
P2 Sm1 2.9358(9) 1_556
P3 Cu2 2.3643(5) 2
P3 Cu2 2.3643(5) 3
P3 Mn4 2.6625(5) 3_554
P3 Mn4 2.6625(5) 2
P3 Mn4 2.6625(5) 2_554
P3 Mn4 2.6625(5) 3
P3 Mn4 2.6625(5) 1_554
