#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333626.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_4333626
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     'Ce2 Mn3 Cu9 P7'
_chemical_formula_sum            'Ce2 Cu9 Mn3 P7'
_chemical_formula_weight         1233.71
_chemical_name_common
;
 cerium manganese copper phosphide (2/3/9/7)
;
_chemical_name_systematic
;
 cerium 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                   9.6592(3)
_cell_length_b                   9.6592(3)
_cell_length_c                   3.86860(10)
_cell_measurement_reflns_used    6932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.43
_cell_volume                     312.584(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0152
_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            4411
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    25.833
_exptl_absorpt_correction_T_max  0.4522
_exptl_absorpt_correction_T_min  0.0479
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.554
_exptl_crystal_description       needle
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.554
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.492(16)
_refine_ls_extinction_coef       0.0154(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0132
_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)+(0.0143P)²+0.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0288
_reflns_number_gt                878
_reflns_number_total             884
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_03.cif
_cod_data_source_block           ce2mn3cu9p7
_cod_database_code               4333626
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
Ce1 Ce 0.3333 0.6667 0.0000 0.00518(7) Uani 1 6 d S
Ce2 Ce 0.6667 0.3333 0.5000 0.00635(7) Uani 1 6 d S
Cu1 Cu 0.42357(6) 0.04915(6) 0.0000 0.00823(9) Uani 1 2 d S
Cu2 Cu 0.16185(5) 0.28057(5) 0.0000 0.00711(8) Uani 1 2 d S
Cu3 Cu 0.38380(6) 0.42646(5) 0.5000 0.00779(9) Uani 1 2 d S
Mn4 Mn 0.21991(7) 0.09579(7) 0.5000 0.00919(11) Uani 1 2 d S
P1 P 0.41743(12) 0.29666(12) 0.0000 0.00566(15) Uani 1 2 d S
P2 P 0.12097(12) 0.41315(12) 0.5000 0.00602(15) Uani 1 2 d S
P3 P 0.0000 0.0000 0.0000 0.0059(2) 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'
Ce Ce -0.2486 2.6331 '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 Ce1 P2 80.72(3) 3_565 3_564
P2 Ce1 P2 135.208(9) 3_565 1_554
P2 Ce1 P2 82.589(19) 3_564 1_554
P2 Ce1 P2 82.589(19) 3_565 2_665
P2 Ce1 P2 135.208(9) 3_564 2_665
P2 Ce1 P2 135.208(9) 1_554 2_665
P2 Ce1 P2 135.208(9) 3_565 2_664
P2 Ce1 P2 82.589(19) 3_564 2_664
P2 Ce1 P2 82.589(19) 1_554 2_664
P2 Ce1 P2 80.72(3) 2_665 2_664
P2 Ce1 P2 82.589(19) 3_565 .
P2 Ce1 P2 135.207(9) 3_564 .
P2 Ce1 P2 80.71(3) 1_554 .
P2 Ce1 P2 82.589(19) 2_665 .
P2 Ce1 P2 135.208(9) 2_664 .
P2 Ce1 Cu2 46.316(16) 3_565 3_565
P2 Ce1 Cu2 46.316(16) 3_564 3_565
P2 Ce1 Cu2 93.82(2) 1_554 3_565
P2 Ce1 Cu2 128.619(18) 2_665 3_565
P2 Ce1 Cu2 128.619(18) 2_664 3_565
P2 Ce1 Cu2 93.82(2) . 3_565
P2 Ce1 Cu2 93.82(2) 3_565 2_665
P2 Ce1 Cu2 93.82(2) 3_564 2_665
P2 Ce1 Cu2 128.619(18) 1_554 2_665
P2 Ce1 Cu2 46.316(16) 2_665 2_665
P2 Ce1 Cu2 46.316(16) 2_664 2_665
P2 Ce1 Cu2 128.619(18) . 2_665
Cu2 Ce1 Cu2 120.0 3_565 2_665
P2 Ce1 Cu2 128.619(18) 3_565 .
P2 Ce1 Cu2 128.619(18) 3_564 .
P2 Ce1 Cu2 46.316(16) 1_554 .
P2 Ce1 Cu2 93.82(2) 2_665 .
P2 Ce1 Cu2 93.82(2) 2_664 .
P2 Ce1 Cu2 46.316(16) . .
Cu2 Ce1 Cu2 120.0 3_565 .
Cu2 Ce1 Cu2 120.0 2_665 .
P2 Ce1 Cu3 102.976(13) 3_565 .
P2 Ce1 Cu3 176.272(14) 3_564 .
P2 Ce1 Cu3 94.995(18) 1_554 .
P2 Ce1 Cu3 45.71(2) 2_665 .
P2 Ce1 Cu3 94.304(18) 2_664 .
P2 Ce1 Cu3 46.67(2) . .
Cu2 Ce1 Cu3 136.958(7) 3_565 .
Cu2 Ce1 Cu3 85.462(10) 2_665 .
Cu2 Ce1 Cu3 49.327(8) . .
P2 Ce1 Cu3 94.995(18) 3_565 3_564
P2 Ce1 Cu3 46.67(2) 3_564 3_564
P2 Ce1 Cu3 45.71(2) 1_554 3_564
P2 Ce1 Cu3 176.271(14) 2_665 3_564
P2 Ce1 Cu3 102.976(13) 2_664 3_564
P2 Ce1 Cu3 94.303(18) . 3_564
Cu2 Ce1 Cu3 49.327(8) 3_565 3_564
Cu2 Ce1 Cu3 136.958(7) 2_665 3_564
Cu2 Ce1 Cu3 85.462(10) . 3_564
Cu3 Ce1 Cu3 132.709(3) . 3_564
P2 Ce1 Cu3 45.71(2) 3_565 2_665
P2 Ce1 Cu3 94.304(18) 3_564 2_665
P2 Ce1 Cu3 176.271(14) 1_554 2_665
P2 Ce1 Cu3 46.67(2) 2_665 2_665
P2 Ce1 Cu3 94.995(18) 2_664 2_665
P2 Ce1 Cu3 102.977(13) . 2_665
Cu2 Ce1 Cu3 85.462(10) 3_565 2_665
Cu2 Ce1 Cu3 49.327(8) 2_665 2_665
Cu2 Ce1 Cu3 136.958(7) . 2_665
Cu3 Ce1 Cu3 88.004(7) . 2_665
Cu3 Ce1 Cu3 132.709(3) 3_564 2_665
P1 Ce2 P1 81.34(2) 2_655 2_656
P1 Ce2 P1 135.426(8) 2_655 3_666
P1 Ce2 P1 82.124(18) 2_656 3_666
P1 Ce2 P1 82.124(18) 2_655 3_665
P1 Ce2 P1 135.426(8) 2_656 3_665
P1 Ce2 P1 81.34(2) 3_666 3_665
P1 Ce2 P1 135.426(9) 2_655 1_556
P1 Ce2 P1 82.124(18) 2_656 1_556
P1 Ce2 P1 82.124(18) 3_666 1_556
P1 Ce2 P1 135.426(9) 3_665 1_556
P1 Ce2 P1 82.124(18) 2_655 .
P1 Ce2 P1 135.426(9) 2_656 .
P1 Ce2 P1 135.426(9) 3_666 .
P1 Ce2 P1 82.124(18) 3_665 .
P1 Ce2 P1 81.34(2) 1_556 .
P1 Ce2 Cu1 95.026(18) 2_655 2_656
P1 Ce2 Cu1 45.87(2) 2_656 2_656
P1 Ce2 Cu1 46.08(2) 3_666 2_656
P1 Ce2 Cu1 95.178(17) 3_665 2_656
P1 Ce2 Cu1 102.361(13) 1_556 2_656
P1 Ce2 Cu1 176.301(13) . 2_656
P1 Ce2 Cu1 45.87(2) 2_655 2_655
P1 Ce2 Cu1 95.026(18) 2_656 2_655
P1 Ce2 Cu1 95.178(17) 3_666 2_655
P1 Ce2 Cu1 46.08(2) 3_665 2_655
P1 Ce2 Cu1 176.301(13) 1_556 2_655
P1 Ce2 Cu1 102.361(13) . 2_655
Cu1 Ce2 Cu1 73.942(10) 2_656 2_655
P1 Ce2 Cu1 95.178(17) 2_655 1_556
P1 Ce2 Cu1 46.08(2) 2_656 1_556
P1 Ce2 Cu1 102.361(13) 3_666 1_556
P1 Ce2 Cu1 176.301(13) 3_665 1_556
P1 Ce2 Cu1 45.87(2) 1_556 1_556
P1 Ce2 Cu1 95.026(18) . 1_556
Cu1 Ce2 Cu1 87.562(8) 2_656 1_556
Cu1 Ce2 Cu1 132.910(3) 2_655 1_556
P1 Ce2 Cu1 46.08(2) 2_655 .
P1 Ce2 Cu1 95.178(17) 2_656 .
P1 Ce2 Cu1 176.301(13) 3_666 .
P1 Ce2 Cu1 102.361(13) 3_665 .
P1 Ce2 Cu1 95.026(18) 1_556 .
P1 Ce2 Cu1 45.87(2) . .
Cu1 Ce2 Cu1 132.910(3) 2_656 .
Cu1 Ce2 Cu1 87.562(7) 2_655 .
Cu1 Ce2 Cu1 73.941(10) 1_556 .
P1 Ce2 Cu1 176.301(13) 2_655 3_666
P1 Ce2 Cu1 102.361(13) 2_656 3_666
P1 Ce2 Cu1 45.87(2) 3_666 3_666
P1 Ce2 Cu1 95.026(18) 3_665 3_666
P1 Ce2 Cu1 46.08(2) 1_556 3_666
P1 Ce2 Cu1 95.178(17) . 3_666
Cu1 Ce2 Cu1 87.562(7) 2_656 3_666
Cu1 Ce2 Cu1 132.910(3) 2_655 3_666
Cu1 Ce2 Cu1 87.562(7) 1_556 3_666
Cu1 Ce2 Cu1 132.910(4) . 3_666
P1 Ce2 Cu1 102.361(13) 2_655 3_665
P1 Ce2 Cu1 176.301(13) 2_656 3_665
P1 Ce2 Cu1 95.026(18) 3_666 3_665
P1 Ce2 Cu1 45.87(2) 3_665 3_665
P1 Ce2 Cu1 95.178(17) 1_556 3_665
P1 Ce2 Cu1 46.08(2) . 3_665
Cu1 Ce2 Cu1 132.910(3) 2_656 3_665
Cu1 Ce2 Cu1 87.562(7) 2_655 3_665
Cu1 Ce2 Cu1 132.910(3) 1_556 3_665
Cu1 Ce2 Cu1 87.562(8) . 3_665
Cu1 Ce2 Cu1 73.942(10) 3_666 3_665
P1 Cu1 P1 106.95(5) . 2_655
P1 Cu1 P2 113.78(3) . 3_554
P1 Cu1 P2 108.73(3) 2_655 3_554
P1 Cu1 P2 113.78(3) . 3
P1 Cu1 P2 108.73(3) 2_655 3
P2 Cu1 P2 104.72(4) 3_554 3
P1 Cu1 Cu2 101.29(3) . 3
P1 Cu1 Cu2 151.76(3) 2_655 3
P2 Cu1 Cu2 58.08(2) 3_554 3
P2 Cu1 Cu2 58.08(2) 3 3
P1 Cu1 Cu3 125.601(18) . 2_655
P1 Cu1 Cu3 54.222(16) 2_655 2_655
P2 Cu1 Cu3 120.58(3) 3_554 2_655
P2 Cu1 Cu3 54.52(3) 3 2_655
Cu2 Cu1 Cu3 108.142(15) 3 2_655
P1 Cu1 Cu3 125.601(18) . 2_654
P1 Cu1 Cu3 54.222(16) 2_655 2_654
P2 Cu1 Cu3 54.52(3) 3_554 2_654
P2 Cu1 Cu3 120.58(3) 3 2_654
Cu2 Cu1 Cu3 108.142(15) 3 2_654
Cu3 Cu1 Cu3 86.902(15) 2_655 2_654
P1 Cu1 Mn4 60.11(2) . 1_554
P1 Cu1 Mn4 133.455(16) 2_655 1_554
P2 Cu1 Mn4 54.66(3) 3_554 1_554
P2 Cu1 Mn4 117.39(3) 3 1_554
Cu2 Cu1 Mn4 62.705(16) 3 1_554
Cu3 Cu1 Mn4 170.78(2) 2_655 1_554
Cu3 Cu1 Mn4 94.883(11) 2_654 1_554
P1 Cu1 Mn4 60.11(2) . .
P1 Cu1 Mn4 133.455(16) 2_655 .
P2 Cu1 Mn4 117.39(3) 3_554 .
P2 Cu1 Mn4 54.66(3) 3 .
Cu2 Cu1 Mn4 62.705(16) 3 .
Cu3 Cu1 Mn4 94.883(11) 2_655 .
Cu3 Cu1 Mn4 170.78(2) 2_654 .
Mn4 Cu1 Mn4 81.955(19) 1_554 .
P1 Cu1 Ce2 61.65(2) . .
P1 Cu1 Ce2 61.570(19) 2_655 .
P2 Cu1 Ce2 164.24(2) 3_554 .
P2 Cu1 Ce2 90.57(2) 3 .
Cu2 Cu1 Ce2 136.305(11) 3 .
Cu3 Cu1 Ce2 65.428(10) 2_655 .
Cu3 Cu1 Ce2 114.292(15) 2_654 .
Mn4 Cu1 Ce2 121.471(18) 1_554 .
Mn4 Cu1 Ce2 74.533(12) . .
P1 Cu1 Ce2 61.65(2) . 1_554
P1 Cu1 Ce2 61.570(19) 2_655 1_554
P2 Cu1 Ce2 90.57(2) 3_554 1_554
P2 Cu1 Ce2 164.24(2) 3 1_554
Cu2 Cu1 Ce2 136.305(11) 3 1_554
Cu3 Cu1 Ce2 114.292(15) 2_655 1_554
Cu3 Cu1 Ce2 65.429(10) 2_654 1_554
Mn4 Cu1 Ce2 74.532(12) 1_554 1_554
Mn4 Cu1 Ce2 121.471(18) . 1_554
Ce2 Cu1 Ce2 73.941(10) . 1_554
P1 Cu1 Ce1 165.74(3) . 1_545
P1 Cu1 Ce1 87.31(3) 2_655 1_545
P2 Cu1 Ce1 59.75(2) 3_554 1_545
P2 Cu1 Ce1 59.75(2) 3 1_545
Cu2 Cu1 Ce1 64.449(14) 3 1_545
Cu3 Cu1 Ce1 62.783(10) 2_655 1_545
Cu3 Cu1 Ce1 62.783(10) 2_654 1_545
Mn4 Cu1 Ce1 110.079(15) 1_554 1_545
Mn4 Cu1 Ce1 110.078(15) . 1_545
Ce2 Cu1 Ce1 128.208(11) . 1_545
Ce2 Cu1 Ce1 128.209(11) 1_554 1_545
P3 Cu2 P1 98.29(3) . .
P3 Cu2 P2 114.34(2) . 1_554
P1 Cu2 P2 113.27(3) . 1_554
P3 Cu2 P2 114.34(2) . .
P1 Cu2 P2 113.27(3) . .
P2 Cu2 P2 103.79(4) 1_554 .
P3 Cu2 Cu1 102.420(19) . 2
P1 Cu2 Cu1 159.29(3) . 2
P2 Cu2 Cu1 57.51(2) 1_554 2
P2 Cu2 Cu1 57.50(2) . 2
P3 Cu2 Cu3 119.797(15) . .
P1 Cu2 Cu3 56.141(17) . .
P2 Cu2 Cu3 125.72(3) 1_554 .
P2 Cu2 Cu3 57.13(2) . .
Cu1 Cu2 Cu3 111.854(17) 2 .
P3 Cu2 Cu3 119.797(15) . 1_554
P1 Cu2 Cu3 56.140(17) . 1_554
P2 Cu2 Cu3 57.13(2) 1_554 1_554
P2 Cu2 Cu3 125.72(3) . 1_554
Cu1 Cu2 Cu3 111.855(17) 2 1_554
Cu3 Cu2 Cu3 91.417(19) . 1_554
P3 Cu2 Mn4 60.558(13) . 1_554
P1 Cu2 Mn4 61.63(2) . 1_554
P2 Cu2 Mn4 85.75(2) 1_554 1_554
P2 Cu2 Mn4 170.46(3) . 1_554
Cu1 Cu2 Mn4 130.135(13) 2 1_554
Cu3 Cu2 Mn4 117.12(2) . 1_554
Cu3 Cu2 Mn4 59.422(15) 1_554 1_554
P3 Cu2 Mn4 60.558(13) . .
P1 Cu2 Mn4 61.63(2) . .
P2 Cu2 Mn4 170.46(3) 1_554 .
P2 Cu2 Mn4 85.75(2) . .
Cu1 Cu2 Mn4 130.135(13) 2 .
Cu3 Cu2 Mn4 59.422(15) . .
Cu3 Cu2 Mn4 117.12(2) 1_554 .
Mn4 Cu2 Mn4 84.71(2) 1_554 .
P3 Cu2 Mn4 59.939(12) . 2_554
P1 Cu2 Mn4 128.335(18) . 2_554
P2 Cu2 Mn4 55.16(2) 1_554 2_554
P2 Cu2 Mn4 118.39(3) . 2_554
Cu1 Cu2 Mn4 64.336(17) 2 2_554
Cu3 Cu2 Mn4 175.352(18) . 2_554
Cu3 Cu2 Mn4 92.552(10) 1_554 2_554
Mn4 Cu2 Mn4 67.12(2) 1_554 2_554
Mn4 Cu2 Mn4 120.495(19) . 2_554
P3 Cu2 Mn4 59.939(12) . 2
P1 Cu2 Mn4 128.335(18) . 2
P2 Cu2 Mn4 118.39(3) 1_554 2
P2 Cu2 Mn4 55.16(2) . 2
Cu1 Cu2 Mn4 64.336(17) 2 2
Cu3 Cu2 Mn4 92.552(10) . 2
Cu3 Cu2 Mn4 175.353(18) 1_554 2
Mn4 Cu2 Mn4 120.495(19) 1_554 2
Mn4 Cu2 Mn4 67.12(2) . 2
Mn4 Cu2 Mn4 83.384(19) 2_554 2
P3 Cu2 Ce1 171.238(18) . .
P1 Cu2 Ce1 90.47(3) . .
P2 Cu2 Ce1 61.49(2) 1_554 .
P2 Cu2 Ce1 61.49(2) . .
Cu1 Cu2 Ce1 68.818(14) 2 .
Cu3 Cu2 Ce1 65.393(12) . .
Cu3 Cu2 Ce1 65.393(12) 1_554 .
Mn4 Cu2 Ce1 124.740(13) 1_554 .
Mn4 Cu2 Ce1 124.740(13) . .
Mn4 Cu2 Ce1 114.250(14) 2_554 .
Mn4 Cu2 Ce1 114.250(14) 2 .
P1 Cu3 P1 106.52(4) 1_556 .
P1 Cu3 P2 109.76(3) 1_556 2_665
P1 Cu3 P2 109.76(3) . 2_665
P1 Cu3 P2 111.94(2) 1_556 .
P1 Cu3 P2 111.94(2) . .
P2 Cu3 P2 106.93(5) 2_665 .
P1 Cu3 Cu2 125.48(3) 1_556 .
P1 Cu3 Cu2 55.47(2) . .
P2 Cu3 Cu2 124.721(18) 2_665 .
P2 Cu3 Cu2 56.470(16) . .
P1 Cu3 Cu2 55.47(2) 1_556 1_556
P1 Cu3 Cu2 125.48(3) . 1_556
P2 Cu3 Cu2 124.721(18) 2_665 1_556
P2 Cu3 Cu2 56.469(16) . 1_556
Cu2 Cu3 Cu2 91.418(19) . 1_556
P1 Cu3 Mn4 63.14(3) 1_556 .
P1 Cu3 Mn4 63.14(3) . .
P2 Cu3 Mn4 165.35(4) 2_665 .
P2 Cu3 Mn4 87.71(3) . .
Cu2 Cu3 Mn4 63.326(16) . .
Cu2 Cu3 Mn4 63.326(16) 1_556 .
P1 Cu3 Cu1 54.81(3) 1_556 3_666
P1 Cu3 Cu1 121.73(3) . 3_666
P2 Cu3 Cu1 54.962(17) 2_665 3_666
P2 Cu3 Cu1 126.319(17) . 3_666
Cu2 Cu3 Cu1 177.173(17) . 3_666
Cu2 Cu3 Cu1 90.815(9) 1_556 3_666
Mn4 Cu3 Cu1 116.303(16) . 3_666
P1 Cu3 Cu1 121.73(3) 1_556 3_665
P1 Cu3 Cu1 54.81(3) . 3_665
P2 Cu3 Cu1 54.962(17) 2_665 3_665
P2 Cu3 Cu1 126.319(17) . 3_665
Cu2 Cu3 Cu1 90.815(9) . 3_665
Cu2 Cu3 Cu1 177.173(17) 1_556 3_665
Mn4 Cu3 Cu1 116.303(15) . 3_665
Cu1 Cu3 Cu1 86.901(15) 3_666 3_665
P1 Cu3 Ce1 90.059(19) 1_556 1_556
P1 Cu3 Ce1 163.35(2) . 1_556
P2 Cu3 Ce1 61.65(2) 2_665 1_556
P2 Cu3 Ce1 61.30(2) . 1_556
Cu2 Cu3 Ce1 115.892(17) . 1_556
Cu2 Cu3 Ce1 65.280(11) 1_556 1_556
Mn4 Cu3 Ce1 128.524(14) . 1_556
Cu1 Cu3 Ce1 66.672(10) 3_666 1_556
Cu1 Cu3 Ce1 115.171(14) 3_665 1_556
P1 Cu3 Ce1 163.35(2) 1_556 .
P1 Cu3 Ce1 90.060(19) . .
P2 Cu3 Ce1 61.65(2) 2_665 .
P2 Cu3 Ce1 61.30(2) . .
Cu2 Cu3 Ce1 65.280(11) . .
Cu2 Cu3 Ce1 115.891(17) 1_556 .
Mn4 Cu3 Ce1 128.524(14) . .
Cu1 Cu3 Ce1 115.171(14) 3_666 .
Cu1 Cu3 Ce1 66.672(10) 3_665 .
Ce1 Cu3 Ce1 73.328(9) 1_556 .
P1 Cu3 Ce2 60.66(2) 1_556 .
P1 Cu3 Ce2 60.66(2) . .
P2 Cu3 Ce2 89.40(3) 2_665 .
P2 Cu3 Ce2 163.67(3) . .
Cu2 Cu3 Ce2 114.201(14) . .
Cu2 Cu3 Ce2 114.202(14) 1_556 .
Mn4 Cu3 Ce2 75.955(16) . .
Cu1 Cu3 Ce2 63.237(11) 3_666 .
Cu1 Cu3 Ce2 63.237(11) 3_665 .
Ce1 Cu3 Ce2 129.905(11) 1_556 .
Ce1 Cu3 Ce2 129.905(11) . .
P2 Mn4 P3 102.42(2) 3 .
P2 Mn4 P3 102.42(2) 3 1_556
P3 Mn4 P3 92.718(19) . 1_556
P2 Mn4 P1 101.86(3) 3 .
P3 Mn4 P1 83.409(16) . .
P3 Mn4 P1 155.69(3) 1_556 .
P2 Mn4 P1 101.86(3) 3 1_556
P3 Mn4 P1 155.69(3) . 1_556
P3 Mn4 P1 83.409(16) 1_556 1_556
P1 Mn4 P1 90.30(4) . 1_556
P2 Mn4 Cu3 136.39(3) 3 .
P3 Mn4 Cu3 107.256(16) . .
P3 Mn4 Cu3 107.256(16) 1_556 .
P1 Mn4 Cu3 52.11(2) . .
P1 Mn4 Cu3 52.11(2) 1_556 .
P2 Mn4 Cu2 137.640(10) 3 .
P3 Mn4 Cu2 50.147(9) . .
P3 Mn4 Cu2 109.53(2) 1_556 .
P1 Mn4 Cu2 50.56(2) . .
P1 Mn4 Cu2 108.66(3) 1_556 .
Cu3 Mn4 Cu2 57.252(13) . .
P2 Mn4 Cu2 137.640(10) 3 1_556
P3 Mn4 Cu2 109.53(2) . 1_556
P3 Mn4 Cu2 50.147(9) 1_556 1_556
P1 Mn4 Cu2 108.66(3) . 1_556
P1 Mn4 Cu2 50.56(2) 1_556 1_556
Cu3 Mn4 Cu2 57.252(13) . 1_556
Cu2 Mn4 Cu2 84.71(2) . 1_556
P2 Mn4 Cu2 53.301(17) 3 3
P3 Mn4 Cu2 49.726(10) . 3
P3 Mn4 Cu2 108.44(2) 1_556 3
P1 Mn4 Cu2 87.324(18) . 3
P1 Mn4 Cu2 153.69(3) 1_556 3
Cu3 Mn4 Cu2 137.861(11) . 3
Cu2 Mn4 Cu2 89.847(13) . 3
Cu2 Mn4 Cu2 153.32(2) 1_556 3
P2 Mn4 Cu2 53.301(17) 3 3_556
P3 Mn4 Cu2 108.44(2) . 3_556
P3 Mn4 Cu2 49.726(10) 1_556 3_556
P1 Mn4 Cu2 153.69(3) . 3_556
P1 Mn4 Cu2 87.324(18) 1_556 3_556
Cu3 Mn4 Cu2 137.861(11) . 3_556
Cu2 Mn4 Cu2 153.32(2) . 3_556
Cu2 Mn4 Cu2 89.847(13) 1_556 3_556
Cu2 Mn4 Cu2 83.384(19) 3 3_556
P2 Mn4 Cu1 52.359(18) 3 .
P3 Mn4 Cu1 87.010(8) . .
P3 Mn4 Cu1 153.76(2) 1_556 .
P1 Mn4 Cu1 50.29(2) . .
P1 Mn4 Cu1 106.91(3) 1_556 .
Cu3 Mn4 Cu1 97.82(2) . .
Cu2 Mn4 Cu1 90.323(11) . .
Cu2 Mn4 Cu1 152.78(2) 1_556 .
Cu2 Mn4 Cu1 52.958(14) 3 .
Cu2 Mn4 Cu1 105.66(2) 3_556 .
P2 Mn4 Cu1 52.359(18) 3 1_556
P3 Mn4 Cu1 153.76(2) . 1_556
P3 Mn4 Cu1 87.010(8) 1_556 1_556
P1 Mn4 Cu1 106.91(3) . 1_556
P1 Mn4 Cu1 50.29(2) 1_556 1_556
Cu3 Mn4 Cu1 97.82(2) . 1_556
Cu2 Mn4 Cu1 152.78(2) . 1_556
Cu2 Mn4 Cu1 90.323(11) 1_556 1_556
Cu2 Mn4 Cu1 105.66(2) 3 1_556
Cu2 Mn4 Cu1 52.959(14) 3_556 1_556
Cu1 Mn4 Cu1 81.954(19) . 1_556
Cu2 P1 Cu3 68.39(3) . 1_554
Cu2 P1 Cu3 68.39(3) . .
Cu3 P1 Cu3 106.52(4) 1_554 .
Cu2 P1 Cu1 118.00(4) . .
Cu3 P1 Cu1 126.09(2) 1_554 .
Cu3 P1 Cu1 126.09(2) . .
Cu2 P1 Cu1 108.96(4) . 3_665
Cu3 P1 Cu1 70.97(3) 1_554 3_665
Cu3 P1 Cu1 70.97(3) . 3_665
Cu1 P1 Cu1 133.05(5) . 3_665
Cu2 P1 Mn4 67.81(3) . 1_554
Cu3 P1 Mn4 64.748(18) 1_554 1_554
Cu3 P1 Mn4 135.21(4) . 1_554
Cu1 P1 Mn4 69.60(3) . 1_554
Cu1 P1 Mn4 133.31(2) 3_665 1_554
Cu2 P1 Mn4 67.81(3) . .
Cu3 P1 Mn4 135.21(4) 1_554 .
Cu3 P1 Mn4 64.748(18) . .
Cu1 P1 Mn4 69.60(3) . .
Cu1 P1 Mn4 133.31(2) 3_665 .
Mn4 P1 Mn4 90.30(4) 1_554 .
Cu2 P1 Ce2 139.116(13) . 1_554
Cu3 P1 Ce2 74.188(16) 1_554 1_554
Cu3 P1 Ce2 140.53(4) . 1_554
Cu1 P1 Ce2 72.48(2) . 1_554
Cu1 P1 Ce2 72.35(2) 3_665 1_554
Mn4 P1 Ce2 81.946(15) 1_554 1_554
Mn4 P1 Ce2 141.62(4) . 1_554
Cu2 P1 Ce2 139.116(13) . .
Cu3 P1 Ce2 140.53(4) 1_554 .
Cu3 P1 Ce2 74.189(16) . .
Cu1 P1 Ce2 72.48(2) . .
Cu1 P1 Ce2 72.35(2) 3_665 .
Mn4 P1 Ce2 141.62(4) 1_554 .
Mn4 P1 Ce2 81.947(15) . .
Ce2 P1 Ce2 81.34(2) 1_554 .
Cu3 P2 Cu1 70.52(3) 3_565 2
Cu3 P2 Cu1 70.52(3) 3_565 2_556
Cu1 P2 Cu1 104.72(4) 2 2_556
Cu3 P2 Cu2 128.06(2) 3_565 1_556
Cu1 P2 Cu2 144.52(5) 2 1_556
Cu1 P2 Cu2 64.414(16) 2_556 1_556
Cu3 P2 Cu2 128.06(2) 3_565 .
Cu1 P2 Cu2 64.414(16) 2 .
Cu1 P2 Cu2 144.52(5) 2_556 .
Cu2 P2 Cu2 103.79(4) 1_556 .
Cu3 P2 Cu3 133.07(5) 3_565 .
Cu1 P2 Cu3 126.98(2) 2 .
Cu1 P2 Cu3 126.98(2) 2_556 .
Cu2 P2 Cu3 66.40(3) 1_556 .
Cu2 P2 Cu3 66.40(3) . .
Cu3 P2 Mn4 118.26(5) 3_565 2
Cu1 P2 Mn4 72.98(3) 2 2
Cu1 P2 Mn4 72.98(3) 2_556 2
Cu2 P2 Mn4 71.54(3) 1_556 2
Cu2 P2 Mn4 71.54(3) . 2
Cu3 P2 Mn4 108.68(4) . 2
Cu3 P2 Ce1 72.64(2) 3_565 1_556
Cu1 P2 Ce1 140.53(4) 2 1_556
Cu1 P2 Ce1 75.309(16) 2_556 1_556
Cu2 P2 Ce1 72.193(17) 1_556 1_556
Cu2 P2 Ce1 135.50(4) . 1_556
Cu3 P2 Ce1 72.03(2) . 1_556
Mn4 P2 Ce1 139.366(13) 2 1_556
Cu3 P2 Ce1 72.64(2) 3_565 .
Cu1 P2 Ce1 75.308(16) 2 .
Cu1 P2 Ce1 140.53(4) 2_556 .
Cu2 P2 Ce1 135.50(4) 1_556 .
Cu2 P2 Ce1 72.193(17) . .
Cu3 P2 Ce1 72.03(2) . .
Mn4 P2 Ce1 139.366(13) 2 .
Ce1 P2 Ce1 80.71(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 69.295(13) . .
Cu2 P3 Mn4 133.635(10) 2 .
Cu2 P3 Mn4 70.336(13) 3 .
Cu2 P3 Mn4 133.635(10) . 3_554
Cu2 P3 Mn4 70.336(13) 2 3_554
Cu2 P3 Mn4 69.295(13) 3 3_554
Mn4 P3 Mn4 139.628(7) . 3_554
Cu2 P3 Mn4 70.336(13) . 2
Cu2 P3 Mn4 69.295(13) 2 2
Cu2 P3 Mn4 133.635(10) 3 2
Mn4 P3 Mn4 73.407(15) . 2
Mn4 P3 Mn4 139.628(7) 3_554 2
Cu2 P3 Mn4 70.336(13) . 2_554
Cu2 P3 Mn4 69.295(13) 2 2_554
Cu2 P3 Mn4 133.635(10) 3 2_554
Mn4 P3 Mn4 139.628(7) . 2_554
Mn4 P3 Mn4 73.407(15) 3_554 2_554
Mn4 P3 Mn4 92.718(19) 2 2_554
Cu2 P3 Mn4 133.635(10) . 3
Cu2 P3 Mn4 70.336(13) 2 3
Cu2 P3 Mn4 69.295(13) 3 3
Mn4 P3 Mn4 73.407(15) . 3
Mn4 P3 Mn4 92.718(19) 3_554 3
Mn4 P3 Mn4 73.407(15) 2 3
Mn4 P3 Mn4 139.628(7) 2_554 3
Cu2 P3 Mn4 69.295(13) . 1_554
Cu2 P3 Mn4 133.635(10) 2 1_554
Cu2 P3 Mn4 70.336(13) 3 1_554
Mn4 P3 Mn4 92.718(19) . 1_554
Mn4 P3 Mn4 73.407(15) 3_554 1_554
Mn4 P3 Mn4 139.628(7) 2 1_554
Mn4 P3 Mn4 73.407(15) 2_554 1_554
Mn4 P3 Mn4 139.628(7) 3 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 P2 2.9871(8) 3_565
Ce1 P2 2.9871(8) 3_564
Ce1 P2 2.9871(8) 1_554
Ce1 P2 2.9871(8) 2_665
Ce1 P2 2.9871(8) 2_664
Ce1 P2 2.9871(8) .
Ce1 Cu2 3.2364(5) 3_565
Ce1 Cu2 3.2364(5) 2_665
Ce1 Cu2 3.2365(5) .
Ce1 Cu3 3.2394(4) .
Ce1 Cu3 3.2394(4) 3_564
Ce1 Cu3 3.2394(4) 2_665
Ce2 P1 2.9682(7) 2_655
Ce2 P1 2.9682(7) 2_656
Ce2 P1 2.9682(7) 3_666
Ce2 P1 2.9682(7) 3_665
Ce2 P1 2.9682(7) 1_556
Ce2 P1 2.9682(7) .
Ce2 Cu1 3.2163(4) 2_656
Ce2 Cu1 3.2163(4) 2_655
Ce2 Cu1 3.2163(4) 1_556
Ce2 Cu1 3.2163(4) .
Ce2 Cu1 3.2163(4) 3_666
Ce2 Cu1 3.2163(4) 3_665
Cu1 P1 2.4210(11) .
Cu1 P1 2.4314(12) 2_655
Cu1 P2 2.4427(7) 3_554
Cu1 P2 2.4427(7) 3
Cu1 Cu2 2.6121(7) 3
Cu1 Cu3 2.8126(4) 2_655
Cu1 Cu3 2.8126(4) 2_654
Cu1 Mn4 2.9497(6) 1_554
Cu1 Mn4 2.9497(6) .
Cu1 Ce2 3.2163(4) 1_554
Cu1 Ce1 3.3450(5) 1_545
Cu2 P3 2.3562(5) .
Cu2 P1 2.3947(11) .
Cu2 P2 2.4582(7) 1_554
Cu2 P2 2.4583(7) .
Cu2 Cu1 2.6122(7) 2
Cu2 Cu3 2.7023(4) .
Cu2 Cu3 2.7023(4) 1_554
Cu2 Mn4 2.8710(6) 1_554
Cu2 Mn4 2.8710(6) .
Cu2 Mn4 2.9082(5) 2_554
Cu2 Mn4 2.9082(5) 2
Cu3 P1 2.4137(7) 1_556
Cu3 P1 2.4137(7) .
Cu3 P2 2.4295(12) 2_665
Cu3 P2 2.4770(11) .
Cu3 Cu2 2.7023(4) 1_556
Cu3 Mn4 2.7662(7) .
Cu3 Cu1 2.8126(4) 3_666
Cu3 Cu1 2.8126(4) 3_665
Cu3 Ce1 3.2393(4) 1_556
Mn4 P2 2.5164(11) 3
Mn4 P3 2.6729(4) .
Mn4 P3 2.6729(4) 1_556
Mn4 P1 2.7284(9) .
Mn4 P1 2.7284(9) 1_556
Mn4 Cu2 2.8710(6) 1_556
Mn4 Cu2 2.9082(5) 3
Mn4 Cu2 2.9082(5) 3_556
Mn4 Cu1 2.9497(6) 1_556
P1 Cu3 2.4137(7) 1_554
P1 Cu1 2.4314(12) 3_665
P1 Mn4 2.7284(9) 1_554
P1 Ce2 2.9681(7) 1_554
P2 Cu3 2.4295(12) 3_565
P2 Cu1 2.4427(7) 2
P2 Cu1 2.4427(7) 2_556
P2 Cu2 2.4582(7) 1_556
P2 Mn4 2.5164(11) 2
P2 Ce1 2.9871(8) 1_556
P3 Cu2 2.3562(5) 2
P3 Cu2 2.3562(5) 3
P3 Mn4 2.6729(4) 3_554
P3 Mn4 2.6729(4) 2
P3 Mn4 2.6729(4) 2_554
P3 Mn4 2.6729(4) 3
P3 Mn4 2.6729(4) 1_554
