#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:05:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179439 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/36/4333630.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_4333630
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     'Gd2 Mn3 Cu9 P7'
_chemical_formula_sum            'Cu9 Gd2 Mn3 P7'
_chemical_formula_weight         1267.97
_chemical_name_common
;
 gadolinium manganese copper phosphide (2/3/9/7)
;
_chemical_name_systematic
;
 gadolinium 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                   9.5977(7)
_cell_length_b                   9.5977(7)
_cell_length_c                   3.7981(3)
_cell_measurement_reflns_used    3126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.22
_cell_measurement_theta_min      2.45
_cell_volume                     302.99(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0267
_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            4191
_diffrn_reflns_theta_full        33.10
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    30.083
_exptl_absorpt_correction_T_max  0.5456
_exptl_absorpt_correction_T_min  0.1270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.949
_exptl_crystal_description       needle
_exptl_crystal_F_000             569
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.684
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.345
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.60(3)
_refine_ls_extinction_coef       0.0003(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   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0234
_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)+(0.0268P)²+1.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                823
_reflns_number_total             850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3023375_si_002_07.cif
_cod_data_source_block           gd2mn3cu9p7
_cod_database_code               4333630
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
Gd1 Gd 0.3333 0.6667 0.0000 0.00654(15) Uani 1 6 d S
Gd2 Gd 0.6667 0.3333 0.5000 0.00748(15) Uani 1 6 d S
Cu1 Cu 0.42599(15) 0.04748(16) 0.0000 0.0091(2) Uani 1 2 d S
Cu2 Cu 0.16604(12) 0.28215(14) 0.0000 0.0087(2) Uani 1 2 d S
Cu3 Cu 0.38800(16) 0.42883(14) 0.5000 0.0086(2) Uani 1 2 d S
Mn4 Mn 0.2218(2) 0.09276(18) 0.5000 0.0148(3) Uani 1 2 d S
P1 P 0.4203(3) 0.2927(3) 0.0000 0.0071(4) Uani 1 2 d S
P2 P 0.1275(3) 0.4169(3) 0.5000 0.0058(4) Uani 1 2 d S
P3 P 0.0000 0.0000 0.0000 0.0059(6) 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'
Gd Gd -0.1653 3.9035 '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 Gd1 P2 81.17(7) 3_565 3_564
P2 Gd1 P2 135.37(2) 3_565 1_554
P2 Gd1 P2 82.25(5) 3_564 1_554
P2 Gd1 P2 82.25(5) 3_565 .
P2 Gd1 P2 135.37(2) 3_564 .
P2 Gd1 P2 81.17(7) 1_554 .
P2 Gd1 P2 82.25(5) 3_565 2_665
P2 Gd1 P2 135.37(2) 3_564 2_665
P2 Gd1 P2 135.37(2) 1_554 2_665
P2 Gd1 P2 82.25(5) . 2_665
P2 Gd1 P2 135.37(2) 3_565 2_664
P2 Gd1 P2 82.25(5) 3_564 2_664
P2 Gd1 P2 82.25(5) 1_554 2_664
P2 Gd1 P2 135.37(2) . 2_664
P2 Gd1 P2 81.17(7) 2_665 2_664
P2 Gd1 Cu2 128.35(5) 3_565 .
P2 Gd1 Cu2 128.35(5) 3_564 .
P2 Gd1 Cu2 46.41(4) 1_554 .
P2 Gd1 Cu2 46.42(4) . .
P2 Gd1 Cu2 93.95(5) 2_665 .
P2 Gd1 Cu2 93.95(5) 2_664 .
P2 Gd1 Cu2 46.42(4) 3_565 3_565
P2 Gd1 Cu2 46.42(4) 3_564 3_565
P2 Gd1 Cu2 93.95(5) 1_554 3_565
P2 Gd1 Cu2 93.95(6) . 3_565
P2 Gd1 Cu2 128.35(5) 2_665 3_565
P2 Gd1 Cu2 128.35(5) 2_664 3_565
Cu2 Gd1 Cu2 120.0 . 3_565
P2 Gd1 Cu2 93.95(6) 3_565 2_665
P2 Gd1 Cu2 93.95(6) 3_564 2_665
P2 Gd1 Cu2 128.35(5) 1_554 2_665
P2 Gd1 Cu2 128.35(5) . 2_665
P2 Gd1 Cu2 46.42(4) 2_665 2_665
P2 Gd1 Cu2 46.42(4) 2_664 2_665
Cu2 Gd1 Cu2 120.0 . 2_665
Cu2 Gd1 Cu2 120.0 3_565 2_665
P2 Gd1 Cu3 94.88(5) 3_565 3_564
P2 Gd1 Cu3 46.74(6) 3_564 3_564
P2 Gd1 Cu3 45.82(6) 1_554 3_564
P2 Gd1 Cu3 94.21(5) . 3_564
P2 Gd1 Cu3 175.69(3) 2_665 3_564
P2 Gd1 Cu3 103.11(4) 2_664 3_564
Cu2 Gd1 Cu3 85.30(3) . 3_564
Cu2 Gd1 Cu3 49.20(2) 3_565 3_564
Cu2 Gd1 Cu3 137.33(2) 2_665 3_564
P2 Gd1 Cu3 45.81(6) 3_565 2_665
P2 Gd1 Cu3 94.21(5) 3_564 2_665
P2 Gd1 Cu3 175.69(4) 1_554 2_665
P2 Gd1 Cu3 103.11(4) . 2_665
P2 Gd1 Cu3 46.74(6) 2_665 2_665
P2 Gd1 Cu3 94.87(5) 2_664 2_665
Cu2 Gd1 Cu3 137.33(2) . 2_665
Cu2 Gd1 Cu3 85.30(3) 3_565 2_665
Cu2 Gd1 Cu3 49.20(2) 2_665 2_665
Cu3 Gd1 Cu3 132.473(8) 3_564 2_665
P2 Gd1 Cu3 46.74(6) 3_565 3_565
P2 Gd1 Cu3 94.88(5) 3_564 3_565
P2 Gd1 Cu3 94.21(5) 1_554 3_565
P2 Gd1 Cu3 45.81(6) . 3_565
P2 Gd1 Cu3 103.11(4) 2_665 3_565
P2 Gd1 Cu3 175.69(3) 2_664 3_565
Cu2 Gd1 Cu3 85.30(3) . 3_565
Cu2 Gd1 Cu3 49.20(2) 3_565 3_565
Cu2 Gd1 Cu3 137.33(2) 2_665 3_565
Cu3 Gd1 Cu3 72.60(3) 3_564 3_565
Cu3 Gd1 Cu3 88.526(19) 2_665 3_565
P1 Gd2 P1 81.71(7) 2_655 2_656
P1 Gd2 P1 135.56(2) 2_655 3_666
P1 Gd2 P1 81.85(5) 2_656 3_666
P1 Gd2 P1 81.85(5) 2_655 3_665
P1 Gd2 P1 135.56(2) 2_656 3_665
P1 Gd2 P1 81.71(7) 3_666 3_665
P1 Gd2 P1 135.56(2) 2_655 1_556
P1 Gd2 P1 81.85(5) 2_656 1_556
P1 Gd2 P1 81.85(5) 3_666 1_556
P1 Gd2 P1 135.56(2) 3_665 1_556
P1 Gd2 P1 81.85(5) 2_655 .
P1 Gd2 P1 135.56(2) 2_656 .
P1 Gd2 P1 135.56(2) 3_666 .
P1 Gd2 P1 81.85(5) 3_665 .
P1 Gd2 P1 81.71(7) 1_556 .
P1 Gd2 Cu1 94.77(5) 2_655 2_656
P1 Gd2 Cu1 45.78(6) 2_656 2_656
P1 Gd2 Cu1 46.36(6) 3_666 2_656
P1 Gd2 Cu1 95.19(5) 3_665 2_656
P1 Gd2 Cu1 102.52(4) 1_556 2_656
P1 Gd2 Cu1 175.76(4) . 2_656
P1 Gd2 Cu1 45.78(6) 2_655 2_655
P1 Gd2 Cu1 94.77(5) 2_656 2_655
P1 Gd2 Cu1 95.19(5) 3_666 2_655
P1 Gd2 Cu1 46.36(6) 3_665 2_655
P1 Gd2 Cu1 175.76(4) 1_556 2_655
P1 Gd2 Cu1 102.52(4) . 2_655
Cu1 Gd2 Cu1 73.26(3) 2_656 2_655
P1 Gd2 Cu1 95.19(5) 2_655 1_556
P1 Gd2 Cu1 46.36(6) 2_656 1_556
P1 Gd2 Cu1 102.52(4) 3_666 1_556
P1 Gd2 Cu1 175.76(4) 3_665 1_556
P1 Gd2 Cu1 45.78(6) 1_556 1_556
P1 Gd2 Cu1 94.77(5) . 1_556
Cu1 Gd2 Cu1 88.06(2) 2_656 1_556
Cu1 Gd2 Cu1 132.687(10) 2_655 1_556
P1 Gd2 Cu1 46.36(6) 2_655 .
P1 Gd2 Cu1 95.19(5) 2_656 .
P1 Gd2 Cu1 175.76(4) 3_666 .
P1 Gd2 Cu1 102.52(4) 3_665 .
P1 Gd2 Cu1 94.77(5) 1_556 .
P1 Gd2 Cu1 45.78(6) . .
Cu1 Gd2 Cu1 132.686(10) 2_656 .
Cu1 Gd2 Cu1 88.06(2) 2_655 .
Cu1 Gd2 Cu1 73.26(3) 1_556 .
P1 Gd2 Cu1 175.76(4) 2_655 3_666
P1 Gd2 Cu1 102.52(4) 2_656 3_666
P1 Gd2 Cu1 45.78(6) 3_666 3_666
P1 Gd2 Cu1 94.77(5) 3_665 3_666
P1 Gd2 Cu1 46.36(6) 1_556 3_666
P1 Gd2 Cu1 95.19(5) . 3_666
Cu1 Gd2 Cu1 88.06(2) 2_656 3_666
Cu1 Gd2 Cu1 132.685(10) 2_655 3_666
Cu1 Gd2 Cu1 88.06(2) 1_556 3_666
Cu1 Gd2 Cu1 132.685(9) . 3_666
P1 Gd2 Cu1 102.52(4) 2_655 3_665
P1 Gd2 Cu1 175.76(4) 2_656 3_665
P1 Gd2 Cu1 94.77(5) 3_666 3_665
P1 Gd2 Cu1 45.78(6) 3_665 3_665
P1 Gd2 Cu1 95.19(5) 1_556 3_665
P1 Gd2 Cu1 46.36(6) . 3_665
Cu1 Gd2 Cu1 132.685(10) 2_656 3_665
Cu1 Gd2 Cu1 88.06(2) 2_655 3_665
Cu1 Gd2 Cu1 132.685(10) 1_556 3_665
Cu1 Gd2 Cu1 88.06(2) . 3_665
Cu1 Gd2 Cu1 73.25(3) 3_666 3_665
P1 Cu1 P1 105.10(12) . 2_655
P1 Cu1 P2 114.24(6) . 3_554
P1 Cu1 P2 110.53(8) 2_655 3_554
P1 Cu1 P2 114.24(6) . 3
P1 Cu1 P2 110.53(8) 2_655 3
P2 Cu1 P2 102.31(12) 3_554 3
P1 Cu1 Cu2 101.17(8) . 3
P1 Cu1 Cu2 153.73(9) 2_655 3
P2 Cu1 Cu2 57.00(6) 3_554 3
P2 Cu1 Cu2 57.00(6) 3 3
P1 Cu1 Cu3 125.07(4) . 2_655
P1 Cu1 Cu3 55.55(4) 2_655 2_655
P2 Cu1 Cu3 120.68(7) 3_554 2_655
P2 Cu1 Cu3 54.99(7) 3 2_655
Cu2 Cu1 Cu3 108.14(4) 3 2_655
P1 Cu1 Cu3 125.07(4) . 2_654
P1 Cu1 Cu3 55.55(4) 2_655 2_654
P2 Cu1 Cu3 54.99(7) 3_554 2_654
P2 Cu1 Cu3 120.68(7) 3 2_654
Cu2 Cu1 Cu3 108.14(4) 3 2_654
Cu3 Cu1 Cu3 88.19(4) 2_655 2_654
P1 Cu1 Mn4 60.20(6) . .
P1 Cu1 Mn4 133.03(5) 2_655 .
P2 Cu1 Mn4 116.12(8) 3_554 .
P2 Cu1 Mn4 54.89(6) 3 .
Cu2 Cu1 Mn4 62.25(4) 3 .
Cu3 Cu1 Mn4 94.51(3) 2_655 .
Cu3 Cu1 Mn4 170.39(5) 2_654 .
P1 Cu1 Mn4 60.20(5) . 1_554
P1 Cu1 Mn4 133.03(5) 2_655 1_554
P2 Cu1 Mn4 54.89(6) 3_554 1_554
P2 Cu1 Mn4 116.12(8) 3 1_554
Cu2 Cu1 Mn4 62.25(4) 3 1_554
Cu3 Cu1 Mn4 170.39(5) 2_655 1_554
Cu3 Cu1 Mn4 94.51(3) 2_654 1_554
Mn4 Cu1 Mn4 81.37(5) . 1_554
P1 Cu1 Gd2 60.90(5) . .
P1 Cu1 Gd2 60.69(5) 2_655 .
P2 Cu1 Gd2 165.25(7) 3_554 .
P2 Cu1 Gd2 92.16(5) 3 .
Cu2 Cu1 Gd2 136.09(3) 3 .
Cu3 Cu1 Gd2 65.75(3) 2_655 .
Cu3 Cu1 Gd2 114.81(4) 2_654 .
Mn4 Cu1 Gd2 74.62(3) . .
Mn4 Cu1 Gd2 120.85(5) 1_554 .
P1 Cu1 Gd2 60.89(5) . 1_554
P1 Cu1 Gd2 60.69(5) 2_655 1_554
P2 Cu1 Gd2 92.16(5) 3_554 1_554
P2 Cu1 Gd2 165.25(7) 3 1_554
Cu2 Cu1 Gd2 136.09(3) 3 1_554
Cu3 Cu1 Gd2 114.82(4) 2_655 1_554
Cu3 Cu1 Gd2 65.75(3) 2_654 1_554
Mn4 Cu1 Gd2 120.85(5) . 1_554
Mn4 Cu1 Gd2 74.62(3) 1_554 1_554
Gd2 Cu1 Gd2 73.26(3) . 1_554
P1 Cu1 Gd1 165.37(8) . 1_545
P1 Cu1 Gd1 89.53(7) 2_655 1_545
P2 Cu1 Gd1 58.87(6) 3_554 1_545
P2 Cu1 Gd1 58.87(6) 3 1_545
Cu2 Cu1 Gd1 64.20(4) 3 1_545
Cu3 Cu1 Gd1 63.44(3) 2_655 1_545
Cu3 Cu1 Gd1 63.44(3) 2_654 1_545
Mn4 Cu1 Gd1 109.65(4) . 1_545
Mn4 Cu1 Gd1 109.65(4) 1_554 1_545
Gd2 Cu1 Gd1 129.19(3) . 1_545
Gd2 Cu1 Gd1 129.19(3) 1_554 1_545
P3 Cu2 P1 97.93(7) . .
P3 Cu2 P2 114.61(7) . 1_554
P1 Cu2 P2 113.67(9) . 1_554
P3 Cu2 P2 114.61(7) . .
P1 Cu2 P2 113.67(9) . .
P2 Cu2 P2 102.94(10) 1_554 .
P3 Cu2 Cu1 101.85(5) . 2
P1 Cu2 Cu1 160.22(9) . 2
P2 Cu2 Cu1 57.39(6) 1_554 2
P2 Cu2 Cu1 57.39(6) . 2
P3 Cu2 Cu3 120.57(4) . 1_554
P1 Cu2 Cu3 56.59(5) . 1_554
P2 Cu2 Cu3 57.08(7) 1_554 1_554
P2 Cu2 Cu3 124.71(8) . 1_554
Cu1 Cu2 Cu3 111.73(5) 2 1_554
P3 Cu2 Cu3 120.57(4) . .
P1 Cu2 Cu3 56.59(5) . .
P2 Cu2 Cu3 124.71(8) 1_554 .
P2 Cu2 Cu3 57.08(7) . .
Cu1 Cu2 Cu3 111.73(5) 2 .
Cu3 Cu2 Cu3 90.69(5) 1_554 .
P3 Cu2 Mn4 60.23(3) . 1_554
P1 Cu2 Mn4 61.00(6) . 1_554
P2 Cu2 Mn4 86.89(5) 1_554 1_554
P2 Cu2 Mn4 170.16(7) . 1_554
Cu1 Cu2 Mn4 130.45(3) 2 1_554
Cu3 Cu2 Mn4 60.59(4) 1_554 1_554
Cu3 Cu2 Mn4 117.01(6) . 1_554
P3 Cu2 Mn4 60.23(3) . .
P1 Cu2 Mn4 61.00(6) . .
P2 Cu2 Mn4 170.16(7) 1_554 .
P2 Cu2 Mn4 86.89(5) . .
Cu1 Cu2 Mn4 130.45(3) 2 .
Cu3 Cu2 Mn4 117.01(6) 1_554 .
Cu3 Cu2 Mn4 60.59(4) . .
Mn4 Cu2 Mn4 83.27(5) 1_554 .
P3 Cu2 Mn4 59.90(3) . 2_554
P1 Cu2 Mn4 128.57(5) . 2_554
P2 Cu2 Mn4 55.48(6) 1_554 2_554
P2 Cu2 Mn4 117.75(8) . 2_554
Cu1 Cu2 Mn4 63.59(4) 2 2_554
Cu3 Cu2 Mn4 93.28(3) 1_554 2_554
Cu3 Cu2 Mn4 174.79(5) . 2_554
Mn4 Cu2 Mn4 68.00(6) 1_554 2_554
Mn4 Cu2 Mn4 120.13(5) . 2_554
P3 Cu2 Mn4 59.90(3) . 2
P1 Cu2 Mn4 128.57(5) . 2
P2 Cu2 Mn4 117.75(8) 1_554 2
P2 Cu2 Mn4 55.48(6) . 2
Cu1 Cu2 Mn4 63.59(4) 2 2
Cu3 Cu2 Mn4 174.79(5) 1_554 2
Cu3 Cu2 Mn4 93.28(3) . 2
Mn4 Cu2 Mn4 120.13(5) 1_554 2
Mn4 Cu2 Mn4 68.00(6) . 2
Mn4 Cu2 Mn4 82.56(5) 2_554 2
P3 Cu2 Gd1 169.88(5) . .
P1 Cu2 Gd1 92.19(7) . .
P2 Cu2 Gd1 60.57(6) 1_554 .
P2 Cu2 Gd1 60.57(6) . .
Cu1 Cu2 Gd1 68.03(4) 2 .
Cu3 Cu2 Gd1 65.45(3) 1_554 .
Cu3 Cu2 Gd1 65.45(3) . .
Mn4 Cu2 Gd1 125.94(3) 1_554 .
Mn4 Cu2 Gd1 125.94(3) . .
Mn4 Cu2 Gd1 113.29(4) 2_554 .
Mn4 Cu2 Gd1 113.29(4) 2 .
P2 Cu3 P1 111.81(8) 2_665 1_556
P2 Cu3 P1 111.81(8) 2_665 .
P1 Cu3 P1 103.91(12) 1_556 .
P2 Cu3 P2 104.85(12) 2_665 .
P1 Cu3 P2 112.33(6) 1_556 .
P1 Cu3 P2 112.33(6) . .
P2 Cu3 Cu2 124.17(5) 2_665 .
P1 Cu3 Cu2 124.00(8) 1_556 .
P1 Cu3 Cu2 55.86(7) . .
P2 Cu3 Cu2 56.47(4) . .
P2 Cu3 Cu2 124.17(5) 2_665 1_556
P1 Cu3 Cu2 55.86(7) 1_556 1_556
P1 Cu3 Cu2 124.00(8) . 1_556
P2 Cu3 Cu2 56.47(4) . 1_556
Cu2 Cu3 Cu2 90.68(5) . 1_556
P2 Cu3 Cu1 56.33(4) 2_665 3_666
P1 Cu3 Cu1 55.49(7) 1_556 3_666
P1 Cu3 Cu1 121.98(7) . 3_666
P2 Cu3 Cu1 125.69(4) . 3_666
Cu2 Cu3 Cu1 177.82(5) . 3_666
Cu2 Cu3 Cu1 90.53(3) 1_556 3_666
P2 Cu3 Cu1 56.33(4) 2_665 3_665
P1 Cu3 Cu1 121.98(7) 1_556 3_665
P1 Cu3 Cu1 55.49(7) . 3_665
P2 Cu3 Cu1 125.69(4) . 3_665
Cu2 Cu3 Cu1 90.53(3) . 3_665
Cu2 Cu3 Cu1 177.82(5) 1_556 3_665
Cu1 Cu3 Cu1 88.20(4) 3_666 3_665
P2 Cu3 Mn4 167.11(9) 2_665 .
P1 Cu3 Mn4 61.84(7) 1_556 .
P1 Cu3 Mn4 61.84(7) . .
P2 Cu3 Mn4 88.04(7) . .
Cu2 Cu3 Mn4 63.05(4) . .
Cu2 Cu3 Mn4 63.05(4) 1_556 .
Cu1 Cu3 Mn4 116.01(4) 3_666 .
Cu1 Cu3 Mn4 116.01(4) 3_665 .
P2 Cu3 Gd1 60.73(5) 2_665 1_556
P1 Cu3 Gd1 91.74(5) 1_556 1_556
P1 Cu3 Gd1 164.34(7) . 1_556
P2 Cu3 Gd1 60.40(5) . 1_556
Cu2 Cu3 Gd1 115.15(5) . 1_556
Cu2 Cu3 Gd1 65.34(3) 1_556 1_556
Cu1 Cu3 Gd1 67.01(3) 3_666 1_556
Cu1 Cu3 Gd1 115.68(4) 3_665 1_556
Mn4 Cu3 Gd1 128.29(4) . 1_556
P2 Cu3 Gd1 60.73(5) 2_665 .
P1 Cu3 Gd1 164.34(7) 1_556 .
P1 Cu3 Gd1 91.74(5) . .
P2 Cu3 Gd1 60.40(5) . .
Cu2 Cu3 Gd1 65.34(3) . .
Cu2 Cu3 Gd1 115.15(5) 1_556 .
Cu1 Cu3 Gd1 115.68(4) 3_666 .
Cu1 Cu3 Gd1 67.01(3) 3_665 .
Mn4 Cu3 Gd1 128.29(4) . .
Gd1 Cu3 Gd1 72.60(3) 1_556 .
P2 Cu3 Gd2 91.69(8) 2_665 .
P1 Cu3 Gd2 59.84(6) 1_556 .
P1 Cu3 Gd2 59.84(6) . .
P2 Cu3 Gd2 163.45(7) . .
Cu2 Cu3 Gd2 113.94(4) . .
Cu2 Cu3 Gd2 113.94(4) 1_556 .
Cu1 Cu3 Gd2 63.90(3) 3_666 .
Cu1 Cu3 Gd2 63.90(3) 3_665 .
Mn4 Cu3 Gd2 75.41(4) . .
Gd1 Cu3 Gd2 130.91(3) 1_556 .
Gd1 Cu3 Gd2 130.91(3) . .
P2 Mn4 P3 102.70(5) 3 .
P2 Mn4 P3 102.70(5) 3 1_556
P3 Mn4 P3 91.43(5) . 1_556
P2 Mn4 P1 102.26(10) 3 .
P3 Mn4 P1 84.11(4) . .
P3 Mn4 P1 155.02(9) 1_556 .
P2 Mn4 P1 102.26(10) 3 1_556
P3 Mn4 P1 155.02(9) . 1_556
P3 Mn4 P1 84.11(4) 1_556 1_556
P1 Mn4 P1 89.62(10) . 1_556
P2 Mn4 Cu3 137.41(9) 3 .
P3 Mn4 Cu3 106.65(4) . .
P3 Mn4 Cu3 106.65(4) 1_556 .
P1 Mn4 Cu3 52.09(6) . .
P1 Mn4 Cu3 52.09(6) 1_556 .
P2 Mn4 Cu2 138.36(3) 3 1_556
P3 Mn4 Cu2 108.35(6) . 1_556
P3 Mn4 Cu2 50.48(2) 1_556 1_556
P1 Mn4 Cu2 107.81(8) . 1_556
P1 Mn4 Cu2 50.90(6) 1_556 1_556
Cu3 Mn4 Cu2 56.36(3) . 1_556
P2 Mn4 Cu2 138.36(3) 3 .
P3 Mn4 Cu2 50.48(2) . .
P3 Mn4 Cu2 108.35(6) 1_556 .
P1 Mn4 Cu2 50.90(6) . .
P1 Mn4 Cu2 107.81(8) 1_556 .
Cu3 Mn4 Cu2 56.36(3) . .
Cu2 Mn4 Cu2 83.27(5) 1_556 .
P2 Mn4 Cu2 53.08(4) 3 3
P3 Mn4 Cu2 50.25(3) . 3
P3 Mn4 Cu2 107.77(6) 1_556 3
P1 Mn4 Cu2 88.18(5) . 3
P1 Mn4 Cu2 153.92(8) 1_556 3
Cu3 Mn4 Cu2 138.40(3) . 3
Cu2 Mn4 Cu2 152.84(6) 1_556 3
Cu2 Mn4 Cu2 90.75(3) . 3
P2 Mn4 Cu2 53.08(4) 3 3_556
P3 Mn4 Cu2 107.77(6) . 3_556
P3 Mn4 Cu2 50.25(3) 1_556 3_556
P1 Mn4 Cu2 153.92(8) . 3_556
P1 Mn4 Cu2 88.18(5) 1_556 3_556
Cu3 Mn4 Cu2 138.40(3) . 3_556
Cu2 Mn4 Cu2 90.75(3) 1_556 3_556
Cu2 Mn4 Cu2 152.84(6) . 3_556
Cu2 Mn4 Cu2 82.56(5) 3 3_556
P2 Mn4 Cu1 52.86(5) 3 1_556
P3 Mn4 Cu1 154.62(6) . 1_556
P3 Mn4 Cu1 88.29(2) 1_556 1_556
P1 Mn4 Cu1 106.09(7) . 1_556
P1 Mn4 Cu1 50.07(6) 1_556 1_556
Cu3 Mn4 Cu1 97.70(6) . 1_556
Cu2 Mn4 Cu1 90.89(3) 1_556 1_556
Cu2 Mn4 Cu1 151.87(6) . 1_556
Cu2 Mn4 Cu1 105.94(6) 3 1_556
Cu2 Mn4 Cu1 54.15(4) 3_556 1_556
P2 Mn4 Cu1 52.86(5) 3 .
P3 Mn4 Cu1 88.29(2) . .
P3 Mn4 Cu1 154.62(6) 1_556 .
P1 Mn4 Cu1 50.07(6) . .
P1 Mn4 Cu1 106.09(7) 1_556 .
Cu3 Mn4 Cu1 97.70(6) . .
Cu2 Mn4 Cu1 151.87(6) 1_556 .
Cu2 Mn4 Cu1 90.89(3) . .
Cu2 Mn4 Cu1 54.15(4) 3 .
Cu2 Mn4 Cu1 105.94(6) 3_556 .
Cu1 Mn4 Cu1 81.37(5) 1_556 .
Cu1 P1 Cu2 119.05(11) . .
Cu1 P1 Cu1 134.90(12) . 3_665
Cu2 P1 Cu1 106.06(11) . 3_665
Cu1 P1 Cu3 127.46(6) . .
Cu2 P1 Cu3 67.55(7) . .
Cu1 P1 Cu3 68.95(7) 3_665 .
Cu1 P1 Cu3 127.46(6) . 1_554
Cu2 P1 Cu3 67.55(7) . 1_554
Cu1 P1 Cu3 68.95(7) 3_665 1_554
Cu3 P1 Cu3 103.91(12) . 1_554
Cu1 P1 Mn4 69.73(7) . 1_554
Cu2 P1 Mn4 68.10(7) . 1_554
Cu1 P1 Mn4 133.08(6) 3_665 1_554
Cu3 P1 Mn4 134.78(12) . 1_554
Cu3 P1 Mn4 66.07(5) 1_554 1_554
Cu1 P1 Mn4 69.73(7) . .
Cu2 P1 Mn4 68.10(7) . .
Cu1 P1 Mn4 133.08(6) 3_665 .
Cu3 P1 Mn4 66.07(5) . .
Cu3 P1 Mn4 134.78(12) 1_554 .
Mn4 P1 Mn4 89.62(10) 1_554 .
Cu1 P1 Gd2 73.33(7) . 1_554
Cu2 P1 Gd2 138.69(4) . 1_554
Cu1 P1 Gd2 72.95(6) 3_665 1_554
Cu3 P1 Gd2 139.38(11) . 1_554
Cu3 P1 Gd2 74.26(4) 1_554 1_554
Mn4 P1 Gd2 82.70(4) 1_554 1_554
Mn4 P1 Gd2 142.65(11) . 1_554
Cu1 P1 Gd2 73.33(7) . .
Cu2 P1 Gd2 138.69(4) . .
Cu1 P1 Gd2 72.95(6) 3_665 .
Cu3 P1 Gd2 74.26(4) . .
Cu3 P1 Gd2 139.38(11) 1_554 .
Mn4 P1 Gd2 142.65(11) 1_554 .
Mn4 P1 Gd2 82.70(4) . .
Gd2 P1 Gd2 81.71(7) 1_554 .
Cu3 P2 Cu2 128.34(5) 3_565 .
Cu3 P2 Cu2 128.34(5) 3_565 1_556
Cu2 P2 Cu2 102.94(10) . 1_556
Cu3 P2 Cu1 68.67(7) 3_565 2
Cu2 P2 Cu1 65.62(4) . 2
Cu2 P2 Cu1 143.68(13) 1_556 2
Cu3 P2 Cu1 68.67(7) 3_565 2_556
Cu2 P2 Cu1 143.68(13) . 2_556
Cu2 P2 Cu1 65.62(4) 1_556 2_556
Cu1 P2 Cu1 102.31(12) 2 2_556
Cu3 P2 Cu3 135.15(12) 3_565 .
Cu2 P2 Cu3 66.45(7) . .
Cu2 P2 Cu3 66.45(7) 1_556 .
Cu1 P2 Cu3 128.19(6) 2 .
Cu1 P2 Cu3 128.19(6) 2_556 .
Cu3 P2 Mn4 115.48(12) 3_565 2
Cu2 P2 Mn4 71.44(7) . 2
Cu2 P2 Mn4 71.44(7) 1_556 2
Cu1 P2 Mn4 72.25(8) 2 2
Cu1 P2 Mn4 72.25(8) 2_556 2
Cu3 P2 Mn4 109.37(9) . 2
Cu3 P2 Gd1 73.46(6) 3_565 1_556
Cu2 P2 Gd1 136.53(12) . 1_556
Cu2 P2 Gd1 73.01(5) 1_556 1_556
Cu1 P2 Gd1 139.72(11) 2 1_556
Cu1 P2 Gd1 75.49(4) 2_556 1_556
Cu3 P2 Gd1 72.86(7) . 1_556
Mn4 P2 Gd1 139.29(3) 2 1_556
Cu3 P2 Gd1 73.46(6) 3_565 .
Cu2 P2 Gd1 73.01(5) . .
Cu2 P2 Gd1 136.53(12) 1_556 .
Cu1 P2 Gd1 75.49(4) 2 .
Cu1 P2 Gd1 139.72(11) 2_556 .
Cu3 P2 Gd1 72.86(7) . .
Mn4 P2 Gd1 139.29(3) 2 .
Gd1 P2 Gd1 81.17(7) 1_556 .
Cu2 P3 Cu2 120.0 2 3
Cu2 P3 Cu2 120.0 2 .
Cu2 P3 Cu2 120.0 3 .
Cu2 P3 Mn4 69.85(4) 2 3_554
Cu2 P3 Mn4 69.29(4) 3 3_554
Cu2 P3 Mn4 134.28(3) . 3_554
Cu2 P3 Mn4 69.29(4) 2 2
Cu2 P3 Mn4 134.28(3) 3 2
Cu2 P3 Mn4 69.85(4) . 2
Mn4 P3 Mn4 139.134(19) 3_554 2
Cu2 P3 Mn4 69.29(4) 2 2_554
Cu2 P3 Mn4 134.28(3) 3 2_554
Cu2 P3 Mn4 69.85(4) . 2_554
Mn4 P3 Mn4 74.41(4) 3_554 2_554
Mn4 P3 Mn4 91.43(5) 2 2_554
Cu2 P3 Mn4 134.28(3) 2 1_554
Cu2 P3 Mn4 69.85(4) 3 1_554
Cu2 P3 Mn4 69.29(4) . 1_554
Mn4 P3 Mn4 74.41(4) 3_554 1_554
Mn4 P3 Mn4 139.13(2) 2 1_554
Mn4 P3 Mn4 74.41(4) 2_554 1_554
Cu2 P3 Mn4 69.85(4) 2 3
Cu2 P3 Mn4 69.29(4) 3 3
Cu2 P3 Mn4 134.28(3) . 3
Mn4 P3 Mn4 91.43(5) 3_554 3
Mn4 P3 Mn4 74.41(4) 2 3
Mn4 P3 Mn4 139.13(2) 2_554 3
Mn4 P3 Mn4 139.13(2) 1_554 3
Cu2 P3 Mn4 134.28(3) 2 .
Cu2 P3 Mn4 69.85(4) 3 .
Cu2 P3 Mn4 69.29(4) . .
Mn4 P3 Mn4 139.134(19) 3_554 .
Mn4 P3 Mn4 74.41(4) 2 .
Mn4 P3 Mn4 139.13(2) 2_554 .
Mn4 P3 Mn4 91.43(5) 1_554 .
Mn4 P3 Mn4 74.41(4) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 P2 2.919(2) 3_565
Gd1 P2 2.919(2) 3_564
Gd1 P2 2.919(2) 1_554
Gd1 P2 2.919(2) .
Gd1 P2 2.919(2) 2_665
Gd1 P2 2.919(2) 2_664
Gd1 Cu2 3.2050(12) .
Gd1 Cu2 3.2051(12) 3_565
Gd1 Cu2 3.2051(12) 2_665
Gd1 Cu3 3.2078(10) 3_564
Gd1 Cu3 3.2078(10) 2_665
Gd1 Cu3 3.2078(10) 3_565
Gd2 P1 2.903(2) 2_655
Gd2 P1 2.903(2) 2_656
Gd2 P1 2.903(2) 3_666
Gd2 P1 2.903(2) 3_665
Gd2 P1 2.903(2) 1_556
Gd2 P1 2.903(2) .
Gd2 Cu1 3.1830(11) 2_656
Gd2 Cu1 3.1830(11) 2_655
Gd2 Cu1 3.1830(11) 1_556
Gd2 Cu1 3.1830(11) .
Gd2 Cu1 3.1831(11) 3_666
Gd2 Cu1 3.1831(11) 3_665
Cu1 P1 2.381(3) .
Cu1 P1 2.410(3) 2_655
Cu1 P2 2.438(2) 3_554
Cu1 P2 2.438(2) 3
Cu1 Cu2 2.6364(17) 3
Cu1 Cu3 2.7290(9) 2_655
Cu1 Cu3 2.7290(9) 2_654
Cu1 Mn4 2.9130(16) .
Cu1 Mn4 2.9130(16) 1_554
Cu1 Gd2 3.1830(11) 1_554
Cu1 Gd1 3.3014(14) 1_545
Cu2 P3 2.3574(11) .
Cu2 P1 2.391(3) .
Cu2 P2 2.4275(17) 1_554
Cu2 P2 2.4275(17) .
Cu2 Cu1 2.6364(17) 2
Cu2 Cu3 2.6697(11) 1_554
Cu2 Cu3 2.6698(11) .
Cu2 Mn4 2.8584(15) 1_554
Cu2 Mn4 2.8585(15) .
Cu2 Mn4 2.8784(15) 2_554
Cu2 Mn4 2.8784(15) 2
Cu3 P2 2.400(3) 2_665
Cu3 P1 2.4113(19) 1_556
Cu3 P1 2.4113(19) .
Cu3 P2 2.445(3) .
Cu3 Cu2 2.6698(11) 1_556
Cu3 Cu1 2.7290(9) 3_666
Cu3 Cu1 2.7290(9) 3_665
Cu3 Mn4 2.7934(19) .
Cu3 Gd1 3.2078(10) 1_556
Mn4 P2 2.502(3) 3
Mn4 P3 2.6527(12) .
Mn4 P3 2.6527(12) 1_556
Mn4 P1 2.695(2) .
Mn4 P1 2.695(2) 1_556
Mn4 Cu2 2.8584(15) 1_556
Mn4 Cu2 2.8784(15) 3
Mn4 Cu2 2.8784(15) 3_556
Mn4 Cu1 2.9130(16) 1_556
P1 Cu1 2.410(3) 3_665
P1 Cu3 2.4113(19) 1_554
P1 Mn4 2.695(2) 1_554
P1 Gd2 2.903(2) 1_554
P2 Cu3 2.400(3) 3_565
P2 Cu2 2.4276(17) 1_556
P2 Cu1 2.438(2) 2
P2 Cu1 2.438(2) 2_556
P2 Mn4 2.502(3) 2
P2 Gd1 2.919(2) 1_556
P3 Cu2 2.3573(11) 2
P3 Cu2 2.3573(11) 3
P3 Mn4 2.6527(12) 3_554
P3 Mn4 2.6527(12) 2
P3 Mn4 2.6527(12) 2_554
P3 Mn4 2.6527(12) 1_554
P3 Mn4 2.6527(12) 3
