#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333631.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_4333631
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     'Tb2 Mn3 Cu9 P7'
_chemical_formula_sum            'Cu9 Mn3 P7 Tb2'
_chemical_formula_weight         1271.31
_chemical_name_common
;
 terbium manganese copper phosphide (2/3/9/7)
;
_chemical_name_systematic
;
 terbium 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                   9.6016(7)
_cell_length_b                   9.6016(7)
_cell_length_c                   3.7867(3)
_cell_measurement_reflns_used    4365
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.45
_cell_volume                     302.33(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0161
_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        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    30.877
_exptl_absorpt_correction_T_max  0.5267
_exptl_absorpt_correction_T_min  0.1061
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.983
_exptl_crystal_description       needle
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.997
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.334
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_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      1.151
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+0.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                845
_reflns_number_total             861
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_08.cif
_cod_data_source_block           tb2mn3cu9p7
_cod_database_code               4333631
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
Tb1 Tb 0.3333 0.6667 0.0000 0.00611(11) Uani 1 6 d S
Tb2 Tb 0.6667 0.3333 0.5000 0.00690(11) Uani 1 6 d S
Cu1 Cu 0.42625(11) 0.04651(12) 0.0000 0.00867(18) Uani 1 2 d S
Cu2 Cu 0.16692(9) 0.28243(10) 0.0000 0.00760(14) Uani 1 2 d S
Cu3 Cu 0.38845(12) 0.42841(11) 0.5000 0.00795(17) Uani 1 2 d S
Mn4 Mn 0.22309(14) 0.09235(13) 0.5000 0.0136(2) Uani 1 2 d S
P1 P 0.4213(2) 0.2925(2) 0.0000 0.0069(3) Uani 1 2 d S
P2 P 0.1290(2) 0.4180(2) 0.5000 0.0057(3) Uani 1 2 d S
P3 P 0.0000 0.0000 0.0000 0.0069(4) 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'
Tb Tb -0.1723 4.1537 '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 Tb1 P2 81.29(5) 3_565 3_564
P2 Tb1 P2 135.411(17) 3_565 1_554
P2 Tb1 P2 82.16(4) 3_564 1_554
P2 Tb1 P2 82.16(4) 3_565 2_665
P2 Tb1 P2 135.411(17) 3_564 2_665
P2 Tb1 P2 135.411(17) 1_554 2_665
P2 Tb1 P2 82.16(4) 3_565 .
P2 Tb1 P2 135.411(17) 3_564 .
P2 Tb1 P2 81.29(5) 1_554 .
P2 Tb1 P2 82.16(4) 2_665 .
P2 Tb1 P2 135.411(17) 3_565 2_664
P2 Tb1 P2 82.16(4) 3_564 2_664
P2 Tb1 P2 82.16(4) 1_554 2_664
P2 Tb1 P2 81.29(5) 2_665 2_664
P2 Tb1 P2 135.411(17) . 2_664
P2 Tb1 Cu2 93.95(4) 3_565 2_665
P2 Tb1 Cu2 93.95(4) 3_564 2_665
P2 Tb1 Cu2 128.31(4) 1_554 2_665
P2 Tb1 Cu2 46.47(3) 2_665 2_665
P2 Tb1 Cu2 128.31(4) . 2_665
P2 Tb1 Cu2 46.47(3) 2_664 2_665
P2 Tb1 Cu2 128.31(4) 3_565 .
P2 Tb1 Cu2 128.31(4) 3_564 .
P2 Tb1 Cu2 46.46(3) 1_554 .
P2 Tb1 Cu2 93.95(4) 2_665 .
P2 Tb1 Cu2 46.47(3) . .
P2 Tb1 Cu2 93.95(4) 2_664 .
Cu2 Tb1 Cu2 120.0 2_665 .
P2 Tb1 Cu2 46.47(3) 3_565 3_565
P2 Tb1 Cu2 46.47(3) 3_564 3_565
P2 Tb1 Cu2 93.95(4) 1_554 3_565
P2 Tb1 Cu2 128.31(4) 2_665 3_565
P2 Tb1 Cu2 93.95(4) . 3_565
P2 Tb1 Cu2 128.31(4) 2_664 3_565
Cu2 Tb1 Cu2 120.0 2_665 3_565
Cu2 Tb1 Cu2 120.0 . 3_565
P2 Tb1 Cu3 94.76(4) 3_565 3_564
P2 Tb1 Cu3 46.74(4) 3_564 3_564
P2 Tb1 Cu3 45.92(4) 1_554 3_564
P2 Tb1 Cu3 175.47(3) 2_665 3_564
P2 Tb1 Cu3 94.16(4) . 3_564
P2 Tb1 Cu3 103.22(3) 2_664 3_564
Cu2 Tb1 Cu3 137.428(15) 2_665 3_564
Cu2 Tb1 Cu3 85.35(2) . 3_564
Cu2 Tb1 Cu3 49.055(16) 3_565 3_564
P2 Tb1 Cu3 45.92(4) 3_565 2_665
P2 Tb1 Cu3 94.16(4) 3_564 2_665
P2 Tb1 Cu3 175.47(3) 1_554 2_665
P2 Tb1 Cu3 46.74(4) 2_665 2_665
P2 Tb1 Cu3 103.22(3) . 2_665
P2 Tb1 Cu3 94.76(4) 2_664 2_665
Cu2 Tb1 Cu3 49.054(16) 2_665 2_665
Cu2 Tb1 Cu3 137.428(15) . 2_665
Cu2 Tb1 Cu3 85.35(2) 3_565 2_665
Cu3 Tb1 Cu3 132.367(6) 3_564 2_665
P2 Tb1 Cu3 46.74(4) 3_565 3_565
P2 Tb1 Cu3 94.76(4) 3_564 3_565
P2 Tb1 Cu3 94.16(4) 1_554 3_565
P2 Tb1 Cu3 103.22(3) 2_665 3_565
P2 Tb1 Cu3 45.92(4) . 3_565
P2 Tb1 Cu3 175.47(3) 2_664 3_565
Cu2 Tb1 Cu3 137.428(15) 2_665 3_565
Cu2 Tb1 Cu3 85.35(2) . 3_565
Cu2 Tb1 Cu3 49.055(16) 3_565 3_565
Cu3 Tb1 Cu3 72.27(2) 3_564 3_565
Cu3 Tb1 Cu3 88.761(14) 2_665 3_565
P1 Tb2 P1 81.79(5) 2_655 2_656
P1 Tb2 P1 135.586(18) 2_655 3_666
P1 Tb2 P1 81.78(4) 2_656 3_666
P1 Tb2 P1 81.78(4) 2_655 3_665
P1 Tb2 P1 135.586(18) 2_656 3_665
P1 Tb2 P1 81.79(5) 3_666 3_665
P1 Tb2 P1 135.586(18) 2_655 1_556
P1 Tb2 P1 81.78(4) 2_656 1_556
P1 Tb2 P1 81.78(4) 3_666 1_556
P1 Tb2 P1 135.586(18) 3_665 1_556
P1 Tb2 P1 81.78(4) 2_655 .
P1 Tb2 P1 135.586(18) 2_656 .
P1 Tb2 P1 135.585(18) 3_666 .
P1 Tb2 P1 81.78(4) 3_665 .
P1 Tb2 P1 81.79(5) 1_556 .
P1 Tb2 Cu1 175.58(3) 2_655 3_666
P1 Tb2 Cu1 102.62(3) 2_656 3_666
P1 Tb2 Cu1 45.92(4) 3_666 3_666
P1 Tb2 Cu1 94.75(4) 3_665 3_666
P1 Tb2 Cu1 46.32(4) 1_556 3_666
P1 Tb2 Cu1 95.04(4) . 3_666
P1 Tb2 Cu1 102.62(3) 2_655 3_665
P1 Tb2 Cu1 175.58(3) 2_656 3_665
P1 Tb2 Cu1 94.75(4) 3_666 3_665
P1 Tb2 Cu1 45.92(4) 3_665 3_665
P1 Tb2 Cu1 95.04(4) 1_556 3_665
P1 Tb2 Cu1 46.32(4) . 3_665
Cu1 Tb2 Cu1 72.96(2) 3_666 3_665
P1 Tb2 Cu1 46.32(4) 2_655 .
P1 Tb2 Cu1 95.04(4) 2_656 .
P1 Tb2 Cu1 175.58(3) 3_666 .
P1 Tb2 Cu1 102.62(3) 3_665 .
P1 Tb2 Cu1 94.75(4) 1_556 .
P1 Tb2 Cu1 45.92(4) . .
Cu1 Tb2 Cu1 132.591(7) 3_666 .
Cu1 Tb2 Cu1 88.266(15) 3_665 .
P1 Tb2 Cu1 95.04(4) 2_655 1_556
P1 Tb2 Cu1 46.32(4) 2_656 1_556
P1 Tb2 Cu1 102.62(3) 3_666 1_556
P1 Tb2 Cu1 175.58(3) 3_665 1_556
P1 Tb2 Cu1 45.92(4) 1_556 1_556
P1 Tb2 Cu1 94.75(4) . 1_556
Cu1 Tb2 Cu1 88.266(15) 3_666 1_556
Cu1 Tb2 Cu1 132.592(7) 3_665 1_556
Cu1 Tb2 Cu1 72.96(2) . 1_556
P1 Tb2 Cu1 94.75(4) 2_655 2_656
P1 Tb2 Cu1 45.92(4) 2_656 2_656
P1 Tb2 Cu1 46.32(4) 3_666 2_656
P1 Tb2 Cu1 95.04(4) 3_665 2_656
P1 Tb2 Cu1 102.62(3) 1_556 2_656
P1 Tb2 Cu1 175.58(3) . 2_656
Cu1 Tb2 Cu1 88.266(15) 3_666 2_656
Cu1 Tb2 Cu1 132.591(7) 3_665 2_656
Cu1 Tb2 Cu1 132.590(7) . 2_656
Cu1 Tb2 Cu1 88.265(15) 1_556 2_656
P1 Tb2 Cu1 45.92(4) 2_655 2_655
P1 Tb2 Cu1 94.75(4) 2_656 2_655
P1 Tb2 Cu1 95.04(4) 3_666 2_655
P1 Tb2 Cu1 46.32(4) 3_665 2_655
P1 Tb2 Cu1 175.58(3) 1_556 2_655
P1 Tb2 Cu1 102.62(3) . 2_655
Cu1 Tb2 Cu1 132.591(7) 3_666 2_655
Cu1 Tb2 Cu1 88.266(15) 3_665 2_655
Cu1 Tb2 Cu1 88.266(15) . 2_655
Cu1 Tb2 Cu1 132.589(7) 1_556 2_655
Cu1 Tb2 Cu1 72.96(2) 2_656 2_655
P1 Cu1 P1 104.45(9) . 2_655
P1 Cu1 P2 114.40(4) . 3_554
P1 Cu1 P2 110.93(6) 2_655 3_554
P1 Cu1 P2 114.40(4) . 3
P1 Cu1 P2 110.93(6) 2_655 3
P2 Cu1 P2 101.93(8) 3_554 3
P1 Cu1 Cu2 101.19(6) . 3
P1 Cu1 Cu2 154.36(6) 2_655 3
P2 Cu1 Cu2 56.87(5) 3_554 3
P2 Cu1 Cu2 56.87(5) 3 3
P1 Cu1 Cu3 124.75(3) . 2_655
P1 Cu1 Cu3 55.70(3) 2_655 2_655
P2 Cu1 Cu3 120.84(5) 3_554 2_655
P2 Cu1 Cu3 55.25(5) 3 2_655
Cu2 Cu1 Cu3 108.43(3) 3 2_655
P1 Cu1 Cu3 124.75(3) . 2_654
P1 Cu1 Cu3 55.70(3) 2_655 2_654
P2 Cu1 Cu3 55.25(5) 3_554 2_654
P2 Cu1 Cu3 120.84(5) 3 2_654
Cu2 Cu1 Cu3 108.43(3) 3 2_654
Cu3 Cu1 Cu3 88.36(3) 2_655 2_654
P1 Cu1 Mn4 60.20(4) . 1_554
P1 Cu1 Mn4 132.75(3) 2_655 1_554
P2 Cu1 Mn4 55.03(5) 3_554 1_554
P2 Cu1 Mn4 116.05(6) 3 1_554
Cu2 Cu1 Mn4 62.25(3) 3 1_554
Cu3 Cu1 Mn4 170.68(4) 2_655 1_554
Cu3 Cu1 Mn4 94.50(2) 2_654 1_554
P1 Cu1 Mn4 60.20(4) . .
P1 Cu1 Mn4 132.75(3) 2_655 .
P2 Cu1 Mn4 116.05(6) 3_554 .
P2 Cu1 Mn4 55.03(5) 3 .
Cu2 Cu1 Mn4 62.25(3) 3 .
Cu3 Cu1 Mn4 94.50(2) 2_655 .
Cu3 Cu1 Mn4 170.68(4) 2_654 .
Mn4 Cu1 Mn4 81.33(4) 1_554 .
P1 Cu1 Tb2 60.56(4) . .
P1 Cu1 Tb2 60.42(4) 2_655 .
P2 Cu1 Tb2 165.32(5) 3_554 .
P2 Cu1 Tb2 92.50(4) 3 .
Cu2 Cu1 Tb2 136.02(2) 3 .
Cu3 Cu1 Tb2 65.728(19) 2_655 .
Cu3 Cu1 Tb2 114.69(3) 2_654 .
Mn4 Cu1 Tb2 120.51(4) 1_554 .
Mn4 Cu1 Tb2 74.50(2) . .
P1 Cu1 Tb2 60.56(4) . 1_554
P1 Cu1 Tb2 60.42(4) 2_655 1_554
P2 Cu1 Tb2 92.50(4) 3_554 1_554
P2 Cu1 Tb2 165.32(5) 3 1_554
Cu2 Cu1 Tb2 136.02(2) 3 1_554
Cu3 Cu1 Tb2 114.69(3) 2_655 1_554
Cu3 Cu1 Tb2 65.729(19) 2_654 1_554
Mn4 Cu1 Tb2 74.50(2) 1_554 1_554
Mn4 Cu1 Tb2 120.51(4) . 1_554
Tb2 Cu1 Tb2 72.96(2) . 1_554
P1 Cu1 Tb1 165.45(5) . 1_545
P1 Cu1 Tb1 90.11(5) 2_655 1_545
P2 Cu1 Tb1 58.71(4) 3_554 1_545
P2 Cu1 Tb1 58.71(4) 3 1_545
Cu2 Cu1 Tb1 64.26(3) 3 1_545
Cu3 Cu1 Tb1 63.741(19) 2_655 1_545
Cu3 Cu1 Tb1 63.741(19) 2_654 1_545
Mn4 Cu1 Tb1 109.70(3) 1_554 1_545
Mn4 Cu1 Tb1 109.70(3) . 1_545
Tb2 Cu1 Tb1 129.47(2) . 1_545
Tb2 Cu1 Tb1 129.47(2) 1_554 1_545
P3 Cu2 P1 98.00(5) . .
P3 Cu2 P2 114.74(5) . 1_554
P1 Cu2 P2 113.69(7) . 1_554
P3 Cu2 P2 114.74(5) . .
P1 Cu2 P2 113.69(7) . .
P2 Cu2 P2 102.59(8) 1_554 .
P3 Cu2 Cu1 101.83(3) . 2
P1 Cu2 Cu1 160.17(7) . 2
P2 Cu2 Cu1 57.29(5) 1_554 2
P2 Cu2 Cu1 57.29(5) . 2
P3 Cu2 Cu3 120.62(3) . 1_554
P1 Cu2 Cu3 56.56(4) . 1_554
P2 Cu2 Cu3 57.13(5) 1_554 1_554
P2 Cu2 Cu3 124.54(6) . 1_554
Cu1 Cu2 Cu3 111.73(4) 2 1_554
P3 Cu2 Cu3 120.62(3) . .
P1 Cu2 Cu3 56.56(4) . .
P2 Cu2 Cu3 124.54(6) 1_554 .
P2 Cu2 Cu3 57.13(5) . .
Cu1 Cu2 Cu3 111.73(4) 2 .
Cu3 Cu2 Cu3 90.62(4) 1_554 .
P3 Cu2 Mn4 60.25(2) . .
P1 Cu2 Mn4 60.81(4) . .
P2 Cu2 Mn4 170.11(5) 1_554 .
P2 Cu2 Mn4 87.28(4) . .
Cu1 Cu2 Mn4 130.69(3) 2 .
Cu3 Cu2 Mn4 116.77(4) 1_554 .
Cu3 Cu2 Mn4 60.64(3) . .
P3 Cu2 Mn4 60.25(2) . 1_554
P1 Cu2 Mn4 60.81(4) . 1_554
P2 Cu2 Mn4 87.28(4) 1_554 1_554
P2 Cu2 Mn4 170.11(5) . 1_554
Cu1 Cu2 Mn4 130.69(3) 2 1_554
Cu3 Cu2 Mn4 60.64(3) 1_554 1_554
Cu3 Cu2 Mn4 116.77(4) . 1_554
Mn4 Cu2 Mn4 82.84(4) . 1_554
P3 Cu2 Mn4 60.00(2) . 2_554
P1 Cu2 Mn4 128.84(3) . 2_554
P2 Cu2 Mn4 55.54(5) 1_554 2_554
P2 Cu2 Mn4 117.47(6) . 2_554
Cu1 Cu2 Mn4 63.35(3) 2 2_554
Cu3 Cu2 Mn4 93.43(2) 1_554 2_554
Cu3 Cu2 Mn4 174.57(4) . 2_554
Mn4 Cu2 Mn4 120.25(4) . 2_554
Mn4 Cu2 Mn4 68.47(4) 1_554 2_554
P3 Cu2 Mn4 60.00(2) . 2
P1 Cu2 Mn4 128.84(3) . 2
P2 Cu2 Mn4 117.47(6) 1_554 2
P2 Cu2 Mn4 55.54(5) . 2
Cu1 Cu2 Mn4 63.35(3) 2 2
Cu3 Cu2 Mn4 174.57(4) 1_554 2
Cu3 Cu2 Mn4 93.43(2) . 2
Mn4 Cu2 Mn4 68.47(4) . 2
Mn4 Cu2 Mn4 120.25(4) 1_554 2
Mn4 Cu2 Mn4 82.31(4) 2_554 2
P3 Cu2 Tb1 169.58(3) . .
P1 Cu2 Tb1 92.41(5) . .
P2 Cu2 Tb1 60.29(4) 1_554 .
P2 Cu2 Tb1 60.29(4) . .
Cu1 Cu2 Tb1 67.76(3) 2 .
Cu3 Cu2 Tb1 65.59(2) 1_554 .
Cu3 Cu2 Tb1 65.59(2) . .
Mn4 Cu2 Tb1 126.13(2) . .
Mn4 Cu2 Tb1 126.14(2) 1_554 .
Mn4 Cu2 Tb1 112.95(3) 2_554 .
Mn4 Cu2 Tb1 112.95(3) 2 .
P2 Cu3 P1 112.03(6) 2_665 .
P2 Cu3 P1 112.03(6) 2_665 1_556
P1 Cu3 P1 103.66(9) . 1_556
P2 Cu3 P2 104.07(9) 2_665 .
P1 Cu3 P2 112.66(4) . .
P1 Cu3 P2 112.66(4) 1_556 .
P2 Cu3 Cu2 123.88(4) 2_665 .
P1 Cu3 Cu2 56.11(5) . .
P1 Cu3 Cu2 124.08(6) 1_556 .
P2 Cu3 Cu2 56.54(3) . .
P2 Cu3 Cu2 123.88(4) 2_665 1_556
P1 Cu3 Cu2 124.08(6) . 1_556
P1 Cu3 Cu2 56.11(5) 1_556 1_556
P2 Cu3 Cu2 56.54(3) . 1_556
Cu2 Cu3 Cu2 90.62(4) . 1_556
P2 Cu3 Cu1 56.47(3) 2_665 3_666
P1 Cu3 Cu1 122.04(5) . 3_666
P1 Cu3 Cu1 55.58(5) 1_556 3_666
P2 Cu3 Cu1 125.30(3) . 3_666
Cu2 Cu3 Cu1 178.15(4) . 3_666
Cu2 Cu3 Cu1 90.488(19) 1_556 3_666
P2 Cu3 Cu1 56.47(3) 2_665 3_665
P1 Cu3 Cu1 55.58(5) . 3_665
P1 Cu3 Cu1 122.04(5) 1_556 3_665
P2 Cu3 Cu1 125.30(3) . 3_665
Cu2 Cu3 Cu1 90.488(19) . 3_665
Cu2 Cu3 Cu1 178.15(4) 1_556 3_665
Cu1 Cu3 Cu1 88.36(3) 3_666 3_665
P2 Cu3 Mn4 167.43(6) 2_665 .
P1 Cu3 Mn4 61.77(5) . .
P1 Cu3 Mn4 61.77(5) 1_556 .
P2 Cu3 Mn4 88.50(5) . .
Cu2 Cu3 Mn4 63.20(3) . .
Cu2 Cu3 Mn4 63.20(3) 1_556 .
Cu1 Cu3 Mn4 116.08(3) 3_666 .
Cu1 Cu3 Mn4 116.08(3) 3_665 .
P2 Cu3 Tb1 60.35(4) 2_665 1_556
P1 Cu3 Tb1 164.30(5) . 1_556
P1 Cu3 Tb1 92.03(4) 1_556 1_556
P2 Cu3 Tb1 60.07(4) . 1_556
Cu2 Cu3 Tb1 114.93(4) . 1_556
Cu2 Cu3 Tb1 65.35(2) 1_556 1_556
Cu1 Cu3 Tb1 66.90(2) 3_666 1_556
Cu1 Cu3 Tb1 115.44(3) 3_665 1_556
Mn4 Cu3 Tb1 128.45(3) . 1_556
P2 Cu3 Tb1 60.35(4) 2_665 .
P1 Cu3 Tb1 92.03(4) . .
P1 Cu3 Tb1 164.30(5) 1_556 .
P2 Cu3 Tb1 60.07(4) . .
Cu2 Cu3 Tb1 65.35(2) . .
Cu2 Cu3 Tb1 114.93(4) 1_556 .
Cu1 Cu3 Tb1 115.44(3) 3_666 .
Cu1 Cu3 Tb1 66.90(2) 3_665 .
Mn4 Cu3 Tb1 128.45(3) . .
Tb1 Cu3 Tb1 72.27(2) 1_556 .
P2 Cu3 Tb2 92.14(6) 2_665 .
P1 Cu3 Tb2 59.68(5) . .
P1 Cu3 Tb2 59.68(5) 1_556 .
P2 Cu3 Tb2 163.79(5) . .
Cu2 Cu3 Tb2 114.05(3) . .
Cu2 Cu3 Tb2 114.05(3) 1_556 .
Cu1 Cu3 Tb2 64.13(2) 3_666 .
Cu1 Cu3 Tb2 64.13(2) 3_665 .
Mn4 Cu3 Tb2 75.29(3) . .
Tb1 Cu3 Tb2 131.02(2) 1_556 .
Tb1 Cu3 Tb2 131.02(2) . .
P2 Mn4 P3 102.74(4) 3 .
P2 Mn4 P3 102.74(4) 3 1_556
P3 Mn4 P3 90.89(4) . 1_556
P2 Mn4 P1 102.57(7) 3 1_556
P3 Mn4 P1 154.68(6) . 1_556
P3 Mn4 P1 84.34(3) 1_556 1_556
P2 Mn4 P1 102.57(7) 3 .
P3 Mn4 P1 84.34(3) . .
P3 Mn4 P1 154.68(6) 1_556 .
P1 Mn4 P1 89.42(7) 1_556 .
P2 Mn4 Cu3 137.88(7) 3 .
P3 Mn4 Cu3 106.45(3) . .
P3 Mn4 Cu3 106.45(3) 1_556 .
P1 Mn4 Cu3 52.04(4) 1_556 .
P1 Mn4 Cu3 52.04(4) . .
P2 Mn4 Cu2 138.58(2) 3 .
P3 Mn4 Cu2 50.497(18) . .
P3 Mn4 Cu2 107.86(4) 1_556 .
P1 Mn4 Cu2 107.55(6) 1_556 .
P1 Mn4 Cu2 51.00(4) . .
Cu3 Mn4 Cu2 56.16(2) . .
P2 Mn4 Cu2 138.58(2) 3 1_556
P3 Mn4 Cu2 107.86(4) . 1_556
P3 Mn4 Cu2 50.497(17) 1_556 1_556
P1 Mn4 Cu2 51.00(4) 1_556 1_556
P1 Mn4 Cu2 107.55(6) . 1_556
Cu3 Mn4 Cu2 56.16(2) . 1_556
Cu2 Mn4 Cu2 82.84(4) . 1_556
P2 Mn4 Cu2 53.06(3) 3 3
P3 Mn4 Cu2 50.324(19) . 3
P3 Mn4 Cu2 107.42(4) 1_556 3
P1 Mn4 Cu2 154.24(6) 1_556 3
P1 Mn4 Cu2 88.55(3) . 3
Cu3 Mn4 Cu2 138.59(2) . 3
Cu2 Mn4 Cu2 90.91(2) . 3
Cu2 Mn4 Cu2 152.44(4) 1_556 3
P2 Mn4 Cu2 53.06(3) 3 3_556
P3 Mn4 Cu2 107.42(4) . 3_556
P3 Mn4 Cu2 50.324(19) 1_556 3_556
P1 Mn4 Cu2 88.55(3) 1_556 3_556
P1 Mn4 Cu2 154.24(6) . 3_556
Cu3 Mn4 Cu2 138.59(2) . 3_556
Cu2 Mn4 Cu2 152.44(4) . 3_556
Cu2 Mn4 Cu2 90.91(2) 1_556 3_556
Cu2 Mn4 Cu2 82.31(4) 3 3_556
P2 Mn4 Cu1 52.94(4) 3 .
P3 Mn4 Cu1 88.588(17) . .
P3 Mn4 Cu1 154.70(5) 1_556 .
P1 Mn4 Cu1 106.14(6) 1_556 .
P1 Mn4 Cu1 50.29(5) . .
Cu3 Mn4 Cu1 97.93(4) . .
Cu2 Mn4 Cu1 91.17(2) . .
Cu2 Mn4 Cu1 151.95(5) 1_556 .
Cu2 Mn4 Cu1 54.40(3) 3 .
Cu2 Mn4 Cu1 106.00(4) 3_556 .
P2 Mn4 Cu1 52.94(4) 3 1_556
P3 Mn4 Cu1 154.70(5) . 1_556
P3 Mn4 Cu1 88.589(17) 1_556 1_556
P1 Mn4 Cu1 50.29(5) 1_556 1_556
P1 Mn4 Cu1 106.14(6) . 1_556
Cu3 Mn4 Cu1 97.94(4) . 1_556
Cu2 Mn4 Cu1 151.95(5) . 1_556
Cu2 Mn4 Cu1 91.17(2) 1_556 1_556
Cu2 Mn4 Cu1 106.00(4) 3 1_556
Cu2 Mn4 Cu1 54.40(3) 3_556 1_556
Cu1 Mn4 Cu1 81.33(4) . 1_556
Cu1 P1 Cu2 118.98(8) . .
Cu1 P1 Cu1 135.55(9) . 3_665
Cu2 P1 Cu1 105.47(8) . 3_665
Cu1 P1 Cu3 127.54(4) . .
Cu2 P1 Cu3 67.33(5) . .
Cu1 P1 Cu3 68.73(5) 3_665 .
Cu1 P1 Cu3 127.54(4) . 1_554
Cu2 P1 Cu3 67.33(5) . 1_554
Cu1 P1 Cu3 68.73(5) 3_665 1_554
Cu3 P1 Cu3 103.66(9) . 1_554
Cu1 P1 Mn4 69.52(5) . .
Cu2 P1 Mn4 68.19(5) . .
Cu1 P1 Mn4 133.07(4) 3_665 .
Cu3 P1 Mn4 66.19(4) . .
Cu3 P1 Mn4 134.63(9) 1_554 .
Cu1 P1 Mn4 69.52(5) . 1_554
Cu2 P1 Mn4 68.19(5) . 1_554
Cu1 P1 Mn4 133.07(4) 3_665 1_554
Cu3 P1 Mn4 134.63(9) . 1_554
Cu3 P1 Mn4 66.19(4) 1_554 1_554
Mn4 P1 Mn4 89.42(7) . 1_554
Cu1 P1 Tb2 73.52(5) . 1_554
Cu2 P1 Tb2 138.62(3) . 1_554
Cu1 P1 Tb2 73.26(5) 3_665 1_554
Cu3 P1 Tb2 139.45(8) . 1_554
Cu3 P1 Tb2 74.36(3) 1_554 1_554
Mn4 P1 Tb2 142.63(8) . 1_554
Mn4 P1 Tb2 82.74(3) 1_554 1_554
Cu1 P1 Tb2 73.52(5) . .
Cu2 P1 Tb2 138.62(3) . .
Cu1 P1 Tb2 73.26(5) 3_665 .
Cu3 P1 Tb2 74.36(3) . .
Cu3 P1 Tb2 139.45(8) 1_554 .
Mn4 P1 Tb2 82.74(3) . .
Mn4 P1 Tb2 142.63(8) 1_554 .
Tb2 P1 Tb2 81.79(5) 1_554 .
Cu3 P2 Cu2 128.45(4) 3_565 1_556
Cu3 P2 Cu2 128.45(4) 3_565 .
Cu2 P2 Cu2 102.60(8) 1_556 .
Cu3 P2 Cu1 68.29(5) 3_565 2
Cu2 P2 Cu1 143.43(9) 1_556 2
Cu2 P2 Cu1 65.84(3) . 2
Cu3 P2 Cu1 68.29(5) 3_565 2_556
Cu2 P2 Cu1 65.84(3) 1_556 2_556
Cu2 P2 Cu1 143.43(9) . 2_556
Cu1 P2 Cu1 101.93(8) 2 2_556
Cu3 P2 Cu3 135.93(9) 3_565 .
Cu2 P2 Cu3 66.32(5) 1_556 .
Cu2 P2 Cu3 66.32(5) . .
Cu1 P2 Cu3 128.34(4) 2 .
Cu1 P2 Cu3 128.34(4) 2_556 .
Cu3 P2 Mn4 114.69(9) 3_565 2
Cu2 P2 Mn4 71.40(5) 1_556 2
Cu2 P2 Mn4 71.40(5) . 2
Cu1 P2 Mn4 72.03(6) 2 2
Cu1 P2 Mn4 72.03(6) 2_556 2
Cu3 P2 Mn4 109.37(7) . 2
Cu3 P2 Tb1 73.73(5) 3_565 1_556
Cu2 P2 Tb1 73.25(3) 1_556 1_556
Cu2 P2 Tb1 136.76(9) . 1_556
Cu1 P2 Tb1 139.62(8) 2 1_556
Cu1 P2 Tb1 75.51(3) 2_556 1_556
Cu3 P2 Tb1 73.19(5) . 1_556
Mn4 P2 Tb1 139.26(2) 2 1_556
Cu3 P2 Tb1 73.73(5) 3_565 .
Cu2 P2 Tb1 136.76(9) 1_556 .
Cu2 P2 Tb1 73.25(3) . .
Cu1 P2 Tb1 75.51(3) 2 .
Cu1 P2 Tb1 139.62(8) 2_556 .
Cu3 P2 Tb1 73.19(5) . .
Mn4 P2 Tb1 139.26(2) 2 .
Tb1 P2 Tb1 81.29(5) 1_556 .
Cu2 P3 Cu2 120.0 3 .
Cu2 P3 Cu2 120.0 3 2
Cu2 P3 Cu2 120.0 . 2
Cu2 P3 Mn4 69.67(3) 3 .
Cu2 P3 Mn4 69.25(3) . .
Cu2 P3 Mn4 134.554(19) 2 .
Cu2 P3 Mn4 69.25(3) 3 3_554
Cu2 P3 Mn4 134.554(19) . 3_554
Cu2 P3 Mn4 69.67(3) 2 3_554
Mn4 P3 Mn4 138.928(14) . 3_554
Cu2 P3 Mn4 134.554(19) 3 2
Cu2 P3 Mn4 69.67(3) . 2
Cu2 P3 Mn4 69.25(3) 2 2
Mn4 P3 Mn4 74.83(3) . 2
Mn4 P3 Mn4 138.928(14) 3_554 2
Cu2 P3 Mn4 134.554(19) 3 2_554
Cu2 P3 Mn4 69.67(3) . 2_554
Cu2 P3 Mn4 69.25(3) 2 2_554
Mn4 P3 Mn4 138.927(14) . 2_554
Mn4 P3 Mn4 74.83(3) 3_554 2_554
Mn4 P3 Mn4 90.89(4) 2 2_554
Cu2 P3 Mn4 69.25(3) 3 3
Cu2 P3 Mn4 134.554(19) . 3
Cu2 P3 Mn4 69.67(3) 2 3
Mn4 P3 Mn4 74.83(3) . 3
Mn4 P3 Mn4 90.89(4) 3_554 3
Mn4 P3 Mn4 74.83(3) 2 3
Mn4 P3 Mn4 138.928(14) 2_554 3
Cu2 P3 Mn4 69.67(3) 3 1_554
Cu2 P3 Mn4 69.25(3) . 1_554
Cu2 P3 Mn4 134.554(19) 2 1_554
Mn4 P3 Mn4 90.89(4) . 1_554
Mn4 P3 Mn4 74.83(3) 3_554 1_554
Mn4 P3 Mn4 138.928(14) 2 1_554
Mn4 P3 Mn4 74.83(3) 2_554 1_554
Mn4 P3 Mn4 138.928(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
Tb1 P2 2.9066(14) 3_565
Tb1 P2 2.9066(14) 3_564
Tb1 P2 2.9066(14) 1_554
Tb1 P2 2.9066(14) 2_665
Tb1 P2 2.9066(14) .
Tb1 P2 2.9066(14) 2_664
Tb1 Cu2 3.2045(8) 2_665
Tb1 Cu2 3.2045(8) .
Tb1 Cu2 3.2046(8) 3_565
Tb1 Cu3 3.2107(7) 3_564
Tb1 Cu3 3.2107(7) 2_665
Tb1 Cu3 3.2107(7) 3_565
Tb2 P1 2.8921(14) 2_655
Tb2 P1 2.8921(14) 2_656
Tb2 P1 2.8921(15) 3_666
Tb2 P1 2.8921(15) 3_665
Tb2 P1 2.8921(15) 1_556
Tb2 P1 2.8921(15) .
Tb2 Cu1 3.1844(8) 3_666
Tb2 Cu1 3.1844(8) 3_665
Tb2 Cu1 3.1844(8) .
Tb2 Cu1 3.1844(8) 1_556
Tb2 Cu1 3.1845(8) 2_656
Tb2 Cu1 3.1845(8) 2_655
Cu1 P1 2.386(2) .
Cu1 P1 2.405(2) 2_655
Cu1 P2 2.4375(15) 3_554
Cu1 P2 2.4375(15) 3
Cu1 Cu2 2.6433(12) 3
Cu1 Cu3 2.7167(6) 2_655
Cu1 Cu3 2.7167(6) 2_654
Cu1 Mn4 2.9055(12) 1_554
Cu1 Mn4 2.9055(12) .
Cu1 Tb2 3.1844(8) 1_554
Cu1 Tb1 3.2930(10) 1_545
Cu2 P3 2.3614(8) .
Cu2 P1 2.396(2) .
Cu2 P2 2.4261(13) 1_554
Cu2 P2 2.4261(13) .
Cu2 Cu1 2.6432(12) 2
Cu2 Cu3 2.6631(8) 1_554
Cu2 Cu3 2.6631(8) .
Cu2 Mn4 2.8620(11) .
Cu2 Mn4 2.8620(11) 1_554
Cu2 Mn4 2.8770(11) 2_554
Cu2 Mn4 2.8770(11) 2
Cu3 P2 2.403(2) 2_665
Cu3 P1 2.4082(14) .
Cu3 P1 2.4082(14) 1_556
Cu3 P2 2.442(2) .
Cu3 Cu2 2.6631(8) 1_556
Cu3 Cu1 2.7167(6) 3_666
Cu3 Cu1 2.7167(6) 3_665
Cu3 Mn4 2.7946(14) .
Cu3 Tb1 3.2106(7) 1_556
Mn4 P2 2.503(2) 3
Mn4 P3 2.6571(9) .
Mn4 P3 2.6571(9) 1_556
Mn4 P1 2.6913(17) 1_556
Mn4 P1 2.6913(17) .
Mn4 Cu2 2.8620(11) 1_556
Mn4 Cu2 2.8770(11) 3
Mn4 Cu2 2.8770(11) 3_556
Mn4 Cu1 2.9055(12) 1_556
P1 Cu1 2.405(2) 3_665
P1 Cu3 2.4082(14) 1_554
P1 Mn4 2.6913(17) 1_554
P1 Tb2 2.8920(14) 1_554
P2 Cu3 2.403(2) 3_565
P2 Cu2 2.4261(13) 1_556
P2 Cu1 2.4375(14) 2
P2 Cu1 2.4375(14) 2_556
P2 Mn4 2.503(2) 2
P2 Tb1 2.9066(14) 1_556
P3 Cu2 2.3614(8) 3
P3 Cu2 2.3614(8) 2
P3 Mn4 2.6571(9) 3_554
P3 Mn4 2.6571(9) 2
P3 Mn4 2.6571(9) 2_554
P3 Mn4 2.6571(9) 3
P3 Mn4 2.6571(9) 1_554
