#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341414.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_4341414
loop_
_publ_author_name
'Wang, Jian'
'Lee, Kathleen'
'Kovnir, Kirill'
_publ_section_title
;
 Distorted Phosphorus and Copper Square-Planar Layers in LaCu1+xP2 and
 LaCu4P3: Synthesis, Crystal Structure, and Physical Properties.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              890
_journal_page_last               897
_journal_paper_doi               10.1021/ic502234w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cu1.09 La P2'
_chemical_formula_weight         270.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.564(3)
_cell_length_b                   19.959(11)
_cell_length_c                   5.563(3)
_cell_measurement_temperature    90(2)
_cell_volume                     617.8(6)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    21.860
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.3099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.709
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00140(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0122
_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)+(0.0114P)²+2.9370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0267
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                387
_reflns_number_total             552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502234w_si_003.cif
_cod_data_source_block
;
;
_cod_depositor_comments
'Adding full bibliography for 4341413--4341414.cif.'
_cod_original_cell_volume        617.7(6)
_cod_original_sg_symbol_H-M      Cmmm
_cod_database_code               4341414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
La1 La 0.0000 0.380313(18) 0.0000 0.00698(11) Uani 1 4 d S
La2 La 0.0000 0.120085(18) 0.5000 0.00710(11) Uani 1 4 d S
Cu1 Cu 0.2500 0.2500 0.25002(8) 0.00569(11) Uani 1 2 d S
Cu2 Cu 0.0000 0.0478(2) 0.0000 0.0214(16) Uani 0.186(4) 4 d SP
P1 P 0.0000 0.32124(8) 0.5000 0.0052(3) Uani 1 4 d S
P2 P 0.0000 0.17828(8) 0.0000 0.0059(3) Uani 1 4 d S
P3A P 0.3014(11) 0.0000 0.3026(12) 0.0150(11) Uani 0.536(11) 2 d SP
P3B P 0.2088(18) 0.0000 0.2779(17) 0.0150(11) Uani 0.254(10) 2 d SP
P3C P 0.281(2) 0.0000 0.209(2) 0.0150(11) Uani 0.213(10) 2 d SP
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
P3C La1 P3C 46.8(4) 6 13
P3C La1 P3C 49.2(4) 6 5_455
P3C La1 P3C 70.3(4) 13 5_455
P3C La1 P3C 70.3(4) 6 14_455
P3C La1 P3C 49.2(4) 13 14_455
P3C La1 P3C 46.8(4) 5_455 14_455
P3C La1 P2 134.51(19) 6 13_455
P3C La1 P2 134.51(19) 13 13_455
P3C La1 P2 86.2(2) 5_455 13_455
P3C La1 P2 86.2(2) 14_455 13_455
P3C La1 P2 86.2(2) 6 13
P3C La1 P2 86.2(2) 13 13
P3C La1 P2 134.51(19) 5_455 13
P3C La1 P2 134.51(19) 14_455 13
P2 La1 P2 134.40(6) 13_455 13
P3C La1 P1 133.2(2) 6 1_554
P3C La1 P1 87.3(2) 13 1_554
P3C La1 P1 133.2(2) 5_455 1_554
P3C La1 P1 87.3(2) 14_455 1_554
P2 La1 P1 81.300(16) 13_455 1_554
P2 La1 P1 81.301(17) 13 1_554
P3C La1 P1 87.3(2) 6 .
P3C La1 P1 133.2(2) 13 .
P3C La1 P1 87.3(2) 5_455 .
P3C La1 P1 133.2(2) 14_455 .
P2 La1 P1 81.300(17) 13_455 .
P2 La1 P1 81.300(17) 13 .
P1 La1 P1 134.05(6) 1_554 .
P3C La1 P3A 9.41(19) 6 6
P3C La1 P3A 56.0(3) 13 6
P3C La1 P3A 46.22(19) 5_455 6
P3C La1 P3A 74.7(2) 14_455 6
P2 La1 P3A 128.48(14) 13_455 6
P2 La1 P3A 88.30(11) 13 6
P1 La1 P3A 142.61(13) 1_554 6
P1 La1 P3A 78.60(11) . 6
P3C La1 P3A 46.22(19) 6 5_455
P3C La1 P3A 74.7(2) 13 5_455
P3C La1 P3A 9.41(19) 5_455 5_455
P3C La1 P3A 56.0(3) 14_455 5_455
P2 La1 P3A 88.30(11) 13_455 5_455
P2 La1 P3A 128.48(14) 13 5_455
P1 La1 P3A 142.61(13) 1_554 5_455
P1 La1 P3A 78.60(11) . 5_455
P3A La1 P3A 41.4(2) 6 5_455
P3C La1 P3A 56.0(3) 6 13
P3C La1 P3A 9.41(19) 13 13
P3C La1 P3A 74.7(2) 5_455 13
P3C La1 P3A 46.22(19) 14_455 13
P2 La1 P3A 128.48(14) 13_455 13
P2 La1 P3A 88.30(11) 13 13
P1 La1 P3A 78.60(11) 1_554 13
P1 La1 P3A 142.61(13) . 13
P3A La1 P3A 65.2(2) 6 13
P3A La1 P3A 80.25(15) 5_455 13
P3C La1 P3A 74.7(2) 6 14_455
P3C La1 P3A 46.22(19) 13 14_455
P3C La1 P3A 56.0(3) 5_455 14_455
P3C La1 P3A 9.41(19) 14_455 14_455
P2 La1 P3A 88.30(11) 13_455 14_455
P2 La1 P3A 128.48(14) 13 14_455
P1 La1 P3A 78.60(11) 1_554 14_455
P1 La1 P3A 142.61(13) . 14_455
P3A La1 P3A 80.25(15) 6 14_455
P3A La1 P3A 65.2(2) 5_455 14_455
P3A La1 P3A 41.4(2) 13 14_455
P3B La2 P3B 49.8(3) 2 9_556
P3B La2 P3B 70.6(4) 2 10_556
P3B La2 P3B 46.6(4) 9_556 10_556
P3B La2 P3B 46.6(4) 2 .
P3B La2 P3B 70.6(4) 9_556 .
P3B La2 P3B 49.8(3) 10_556 .
P3B La2 P2 85.77(17) 2 .
P3B La2 P2 134.66(16) 9_556 .
P3B La2 P2 134.66(16) 10_556 .
P3B La2 P2 85.77(17) . .
P3B La2 P2 134.67(16) 2 1_556
P3B La2 P2 85.77(17) 9_556 1_556
P3B La2 P2 85.77(17) 10_556 1_556
P3B La2 P2 134.66(16) . 1_556
P2 La2 P2 134.67(6) . 1_556
P3B La2 P1 132.95(17) 2 13_556
P3B La2 P1 132.95(17) 9_556 13_556
P3B La2 P1 87.25(18) 10_556 13_556
P3B La2 P1 87.25(18) . 13_556
P2 La2 P1 81.402(16) . 13_556
P2 La2 P1 81.401(16) 1_556 13_556
P3B La2 P1 87.25(18) 2 13_456
P3B La2 P1 87.25(18) 9_556 13_456
P3B La2 P1 132.95(17) 10_556 13_456
P3B La2 P1 132.95(17) . 13_456
P2 La2 P1 81.402(16) . 13_456
P2 La2 P1 81.401(17) 1_556 13_456
P1 La2 P1 134.34(6) 13_556 13_456
P3B La2 P3A 9.46(16) 2 2
P3B La2 P3A 46.32(17) 9_556 2
P3B La2 P3A 74.6(2) 10_556 2
P3B La2 P3A 55.8(3) . 2
P2 La2 P3A 88.36(12) . 2
P2 La2 P3A 128.31(14) 1_556 2
P1 La2 P3A 142.40(13) 13_556 2
P1 La2 P3A 78.63(11) 13_456 2
P3B La2 P3A 46.32(17) 2 9_556
P3B La2 P3A 9.46(16) 9_556 9_556
P3B La2 P3A 55.8(3) 10_556 9_556
P3B La2 P3A 74.6(2) . 9_556
P2 La2 P3A 128.30(14) . 9_556
P2 La2 P3A 88.36(12) 1_556 9_556
P1 La2 P3A 142.40(13) 13_556 9_556
P1 La2 P3A 78.63(11) 13_456 9_556
P3A La2 P3A 41.1(3) 2 9_556
P3B La2 P3A 74.6(2) 2 10_556
P3B La2 P3A 55.8(3) 9_556 10_556
P3B La2 P3A 9.46(16) 10_556 10_556
P3B La2 P3A 46.32(17) . 10_556
P2 La2 P3A 128.30(14) . 10_556
P2 La2 P3A 88.36(12) 1_556 10_556
P1 La2 P3A 78.63(11) 13_556 10_556
P1 La2 P3A 142.40(13) 13_456 10_556
P3A La2 P3A 79.82(15) 2 10_556
P3A La2 P3A 64.9(2) 9_556 10_556
P3B La2 P3A 55.8(3) 2 .
P3B La2 P3A 74.6(2) 9_556 .
P3B La2 P3A 46.32(17) 10_556 .
P3B La2 P3A 9.46(16) . .
P2 La2 P3A 88.36(12) . .
P2 La2 P3A 128.31(14) 1_556 .
P1 La2 P3A 78.63(11) 13_556 .
P1 La2 P3A 142.40(13) 13_456 .
P3A La2 P3A 64.9(2) 2 .
P3A La2 P3A 79.82(15) 9_556 .
P3A La2 P3A 41.1(3) 10_556 .
P1 Cu1 P1 110.09(5) . 13_556
P1 Cu1 P2 108.09(5) . 13
P1 Cu1 P2 110.16(4) 13_556 13
P1 Cu1 P2 110.16(4) . .
P1 Cu1 P2 108.09(5) 13_556 .
P2 Cu1 P2 110.26(5) 13 .
P1 Cu1 Cu1 55.04(2) . 13_556
P1 Cu1 Cu1 55.04(2) 13_556 13_556
P2 Cu1 Cu1 124.87(2) 13 13_556
P2 Cu1 Cu1 124.87(2) . 13_556
P1 Cu1 Cu1 124.96(2) . 13
P1 Cu1 Cu1 124.96(2) 13_556 13
P2 Cu1 Cu1 55.13(2) 13 13
P2 Cu1 Cu1 55.13(2) . 13
Cu1 Cu1 Cu1 180.0 13_556 13
P1 Cu1 Cu1 124.97(2) . 15
P1 Cu1 Cu1 55.03(2) 13_556 15
P2 Cu1 Cu1 55.12(2) 13 15
P2 Cu1 Cu1 124.87(2) . 15
Cu1 Cu1 Cu1 90.0 13_556 15
Cu1 Cu1 Cu1 90.0 13 15
P1 Cu1 Cu1 55.03(2) . 15_455
P1 Cu1 Cu1 124.97(2) 13_556 15_455
P2 Cu1 Cu1 124.88(2) 13 15_455
P2 Cu1 Cu1 55.13(2) . 15_455
Cu1 Cu1 Cu1 90.0 13_556 15_455
Cu1 Cu1 Cu1 90.0 13 15_455
Cu1 Cu1 Cu1 180.0 15 15_455
P1 Cu1 La2 62.19(4) . 13_556
P1 Cu1 La2 88.68(5) 13_556 13_556
P2 Cu1 La2 62.04(4) 13 13_556
P2 Cu1 La2 163.23(3) . 13_556
Cu1 Cu1 La2 64.706(18) 13_556 13_556
Cu1 Cu1 La2 115.294(18) 13 13_556
Cu1 Cu1 La2 64.697(16) 15 13_556
Cu1 Cu1 La2 115.303(16) 15_455 13_556
P1 Cu1 La2 88.68(5) . .
P1 Cu1 La2 62.18(4) 13_556 .
P2 Cu1 La2 163.22(3) 13 .
P2 Cu1 La2 62.03(4) . .
Cu1 Cu1 La2 64.706(17) 13_556 .
Cu1 Cu1 La2 115.294(17) 13 .
Cu1 Cu1 La2 115.303(16) 15 .
Cu1 Cu1 La2 64.697(16) 15_455 .
La2 Cu1 La2 129.41(4) 13_556 .
P1 Cu1 La1 162.96(3) . 13
P1 Cu1 La1 62.13(4) 13_556 13
P2 Cu1 La1 88.94(5) 13 13
P2 Cu1 La1 62.02(4) . 13
Cu1 Cu1 La1 115.245(18) 13_556 13
Cu1 Cu1 La1 64.755(17) 13 13
Cu1 Cu1 La1 64.750(16) 15 13
Cu1 Cu1 La1 115.250(16) 15_455 13
La2 Cu1 La1 129.45(3) 13_556 13
La2 Cu1 La1 74.28(4) . 13
P1 Cu1 La1 62.13(4) . .
P1 Cu1 La1 162.96(3) 13_556 .
P2 Cu1 La1 62.02(4) 13 .
P2 Cu1 La1 88.95(5) . .
Cu1 Cu1 La1 115.245(18) 13_556 .
Cu1 Cu1 La1 64.755(17) 13 .
Cu1 Cu1 La1 115.249(16) 15 .
Cu1 Cu1 La1 64.750(16) 15_455 .
La2 Cu1 La1 74.28(4) 13_556 .
La2 Cu1 La1 129.45(3) . .
La1 Cu1 La1 129.51(3) 13 .
Cu2 Cu2 P3B 63.74(15) 9 9
Cu2 Cu2 P3B 63.74(15) 9 10
P3B Cu2 P3B 65.2(6) 9 10
Cu2 Cu2 P3B 63.74(15) 9 2
P3B Cu2 P3B 91.6(5) 9 2
P3B Cu2 P3B 127.5(3) 10 2
Cu2 Cu2 P3B 63.74(15) 9 .
P3B Cu2 P3B 127.5(3) 9 .
P3B Cu2 P3B 91.6(5) 10 .
P3B Cu2 P3B 65.2(6) 2 .
Cu2 Cu2 P3C 63.91(16) 9 .
P3B Cu2 P3C 125.3(3) 9 .
P3B Cu2 P3C 78.5(5) 10 .
P3B Cu2 P3C 79.1(5) 2 .
P3B Cu2 P3C 14.8(3) . .
Cu2 Cu2 P3C 63.91(16) 9 9
P3B Cu2 P3C 14.8(3) 9 9
P3B Cu2 P3C 79.1(5) 10 9
P3B Cu2 P3C 78.5(5) 2 9
P3B Cu2 P3C 125.3(3) . 9
P3C Cu2 P3C 127.8(3) . 9
Cu2 Cu2 P3C 63.91(16) 9 2
P3B Cu2 P3C 78.5(5) 9 2
P3B Cu2 P3C 125.3(3) 10 2
P3B Cu2 P3C 14.8(3) 2 2
P3B Cu2 P3C 79.1(5) . 2
P3C Cu2 P3C 92.4(6) . 2
P3C Cu2 P3C 64.7(7) 9 2
Cu2 Cu2 P3C 63.91(16) 9 10
P3B Cu2 P3C 79.1(5) 9 10
P3B Cu2 P3C 14.8(3) 10 10
P3B Cu2 P3C 125.3(3) 2 10
P3B Cu2 P3C 78.5(5) . 10
P3C Cu2 P3C 64.7(7) . 10
P3C Cu2 P3C 92.4(6) 9 10
P3C Cu2 P3C 127.8(3) 2 10
Cu2 Cu2 P3A 68.13(11) 9 9
P3B Cu2 P3A 8.5(3) 9 9
P3B Cu2 P3A 73.5(3) 10 9
P3B Cu2 P3A 87.3(3) 2 9
P3B Cu2 P3A 131.3(2) . 9
P3C Cu2 P3A 131.3(3) . 9
P3C Cu2 P3A 8.9(3) 9 9
P3C Cu2 P3A 73.4(4) 2 9
P3C Cu2 P3A 87.6(4) 10 9
Cu2 Cu2 P3A 68.13(11) 9 10
P3B Cu2 P3A 73.5(3) 9 10
P3B Cu2 P3A 8.5(3) 10 10
P3B Cu2 P3A 131.3(2) 2 10
P3B Cu2 P3A 87.3(3) . 10
P3C Cu2 P3A 73.4(4) . 10
P3C Cu2 P3A 87.6(4) 9 10
P3C Cu2 P3A 131.3(3) 2 10
P3C Cu2 P3A 8.9(3) 10 10
P3A Cu2 P3A 81.8(2) 9 10
Cu2 Cu2 P3A 68.13(11) 9 2
P3B Cu2 P3A 87.3(3) 9 2
P3B Cu2 P3A 131.3(2) 10 2
P3B Cu2 P3A 8.5(3) 2 2
P3B Cu2 P3A 73.5(3) . 2
P3C Cu2 P3A 87.6(4) . 2
P3C Cu2 P3A 73.4(4) 9 2
P3C Cu2 P3A 8.9(3) 2 2
P3C Cu2 P3A 131.3(3) 10 2
P3A Cu2 P3A 82.2(2) 9 2
P3A Cu2 P3A 136.3(2) 10 2
Cu1 P1 Cu1 69.94(5) . 15_455
Cu1 P1 Cu1 108.27(7) . 3_556
Cu1 P1 Cu1 69.91(5) 15_455 3_556
Cu1 P1 Cu1 69.91(5) . 13_556
Cu1 P1 Cu1 108.27(7) 15_455 13_556
Cu1 P1 Cu1 69.94(5) 3_556 13_556
Cu1 P1 La2 72.49(3) . 13_556
Cu1 P1 La2 139.07(2) 15_455 13_556
Cu1 P1 La2 139.07(2) 3_556 13_556
Cu1 P1 La2 72.49(3) 13_556 13_556
Cu1 P1 La2 139.07(2) . 13_456
Cu1 P1 La2 72.49(3) 15_455 13_456
Cu1 P1 La2 72.49(3) 3_556 13_456
Cu1 P1 La2 139.07(2) 13_556 13_456
La2 P1 La2 134.34(6) 13_556 13_456
Cu1 P1 La1 139.13(2) . 1_556
Cu1 P1 La1 139.13(2) 15_455 1_556
Cu1 P1 La1 72.61(3) 3_556 1_556
Cu1 P1 La1 72.61(3) 13_556 1_556
La2 P1 La1 81.29(2) 13_556 1_556
La2 P1 La1 81.29(2) 13_456 1_556
Cu1 P1 La1 72.61(3) . .
Cu1 P1 La1 72.61(3) 15_455 .
Cu1 P1 La1 139.13(2) 3_556 .
Cu1 P1 La1 139.13(2) 13_556 .
La2 P1 La1 81.29(2) 13_556 .
La2 P1 La1 81.29(2) 13_456 .
La1 P1 La1 134.05(6) 1_556 .
Cu1 P2 Cu1 107.91(7) 15_455 13
Cu1 P2 Cu1 69.73(5) 15_455 3
Cu1 P2 Cu1 69.75(5) 13 3
Cu1 P2 Cu1 69.75(5) 15_455 .
Cu1 P2 Cu1 69.73(5) 13 .
Cu1 P2 Cu1 107.91(7) 3 .
Cu1 P2 Cu2 126.05(3) 15_455 .
Cu1 P2 Cu2 126.05(3) 13 .
Cu1 P2 Cu2 126.05(3) 3 .
Cu1 P2 Cu2 126.05(3) . .
Cu1 P2 La2 138.96(2) 15_455 1_554
Cu1 P2 La2 72.50(3) 13 1_554
Cu1 P2 La2 72.50(3) 3 1_554
Cu1 P2 La2 138.96(2) . 1_554
Cu2 P2 La2 67.33(3) . 1_554
Cu1 P2 La2 72.50(3) 15_455 .
Cu1 P2 La2 138.96(2) 13 .
Cu1 P2 La2 138.96(2) 3 .
Cu1 P2 La2 72.50(3) . .
Cu2 P2 La2 67.33(3) . .
La2 P2 La2 134.67(6) 1_554 .
Cu1 P2 La1 72.60(3) 15_455 13_455
Cu1 P2 La1 139.04(2) 13 13_455
Cu1 P2 La1 72.60(3) 3 13_455
Cu1 P2 La1 139.04(2) . 13_455
Cu2 P2 La1 67.20(3) . 13_455
La2 P2 La1 81.41(2) 1_554 13_455
La2 P2 La1 81.41(2) . 13_455
Cu1 P2 La1 139.04(2) 15_455 13
Cu1 P2 La1 72.60(3) 13 13
Cu1 P2 La1 139.04(2) 3 13
Cu1 P2 La1 72.60(3) . 13
Cu2 P2 La1 67.20(3) . 13
La2 P2 La1 81.41(2) 1_554 13
La2 P2 La1 81.41(2) . 13
La1 P2 La1 134.40(6) 13_455 13
P3B P3A P3C 62.9(19) . .
P3B P3A P3A 105.0(15) . 10_556
P3C P3A P3A 167.9(16) . 10_556
P3B P3A P3A 165.0(15) . 2_655
P3C P3A P3A 102.1(16) . 2_655
P3A P3A P3A 90.0 10_556 2_655
P3B P3A P3C 152.3(16) . 2_655
P3C P3A P3C 89.4(18) . 2_655
P3A P3A P3C 102.7(3) 10_556 2_655
P3A P3A P3C 12.7(3) 2_655 2_655
P3B P3A P3B 92.5(16) . 10_556
P3C P3A P3B 155.4(18) . 10_556
P3A P3A P3B 12.5(2) 10_556 10_556
P3A P3A P3B 102.5(2) 2_655 10_556
P3C P3A P3B 115.2(2) 2_655 10_556
P3B P3A Cu2 36.6(11) . 9
P3C P3A Cu2 38.7(13) . 9
P3A P3A Cu2 131.10(11) 10_556 9
P3A P3A Cu2 130.92(11) 2_655 9
P3C P3A Cu2 119.6(3) 2_655 9
P3B P3A Cu2 120.0(2) 10_556 9
P3B P3A Cu2 36.6(11) . .
P3C P3A Cu2 38.7(13) . .
P3A P3A Cu2 131.10(11) 10_556 .
P3A P3A Cu2 130.92(11) 2_655 .
P3C P3A Cu2 119.6(3) 2_655 .
P3B P3A Cu2 120.0(2) 10_556 .
Cu2 P3A Cu2 43.7(2) 9 .
P3B P3A La1 101.7(10) . 5_545
P3C P3A La1 63.1(8) . 5_545
P3A P3A La1 122.60(12) 10_556 5_545
P3A P3A La1 69.29(12) 2_655 5_545
P3C P3A La1 62.39(16) 2_655 5_545
P3B P3A La1 127.04(13) 10_556 5_545
Cu2 P3A La1 65.96(13) 9 5_545
Cu2 P3A La1 99.3(2) . 5_545
P3B P3A La1 101.7(10) . 13
P3C P3A La1 63.1(8) . 13
P3A P3A La1 122.60(12) 10_556 13
P3A P3A La1 69.29(12) 2_655 13
P3C P3A La1 62.39(16) 2_655 13
P3B P3A La1 127.04(13) 10_556 13
Cu2 P3A La1 99.3(2) 9 13
Cu2 P3A La1 65.96(13) . 13
La1 P3A La1 99.75(15) 5_545 13
P3B P3A La2 64.7(7) . .
P3C P3A La2 103.4(11) . .
P3A P3A La2 69.43(13) 10_556 .
P3A P3A La2 122.47(11) 2_655 .
P3C P3A La2 126.94(13) 2_655 .
P3B P3A La2 62.68(15) 10_556 .
Cu2 P3A La2 99.5(2) 9 .
Cu2 P3A La2 66.02(12) . .
La1 P3A La2 164.9(3) 5_545 .
La1 P3A La2 78.03(5) 13 .
P3B P3A La2 64.7(7) . 9_556
P3C P3A La2 103.4(11) . 9_556
P3A P3A La2 69.43(13) 10_556 9_556
P3A P3A La2 122.46(11) 2_655 9_556
P3C P3A La2 126.94(13) 2_655 9_556
P3B P3A La2 62.68(15) 10_556 9_556
Cu2 P3A La2 66.02(12) 9 9_556
Cu2 P3A La2 99.5(2) . 9_556
La1 P3A La2 78.03(5) 5_545 9_556
La1 P3A La2 164.9(3) 13 9_556
La2 P3A La2 100.18(15) . 9_556
P3A P3B P3C 58.7(15) . .
P3A P3B Cu2 134.9(14) . 9
P3C P3B Cu2 83.9(13) . 9
P3A P3B Cu2 134.9(14) . .
P3C P3B Cu2 83.9(13) . .
Cu2 P3B Cu2 52.5(3) 9 .
P3A P3B P3B 165.0(15) . 2
P3C P3B P3B 136.3(14) . 2
Cu2 P3B P3B 57.4(3) 9 2
Cu2 P3B P3B 57.4(3) . 2
P3A P3B P3A 62.6(14) . 10_556
P3C P3B P3A 121.2(15) . 10_556
Cu2 P3B P3A 144.7(3) 9 10_556
Cu2 P3B P3A 144.7(3) . 10_556
P3B P3B P3A 102.5(2) 2 10_556
P3A P3B P3B 75.0(15) . 10_556
P3C P3B P3B 133.7(14) . 10_556
Cu2 P3B P3B 135.8(3) 9 10_556
Cu2 P3B P3B 135.8(3) . 10_556
P3B P3B P3B 90.000(1) 2 10_556
P3A P3B P3B 12.5(2) 10_556 10_556
P3A P3B La2 105.9(8) . .
P3C P3B La2 125.22(19) . .
Cu2 P3B La2 116.7(4) 9 .
Cu2 P3B La2 74.18(18) . .
P3B P3B La2 66.70(18) 2 .
P3A P3B La2 71.0(2) 10_556 .
P3B P3B La2 65.11(17) 10_556 .
P3A P3B La2 105.9(8) . 9_556
P3C P3B La2 125.22(19) . 9_556
Cu2 P3B La2 74.18(18) 9 9_556
Cu2 P3B La2 116.7(4) . 9_556
P3B P3B La2 66.70(18) 2 9_556
P3A P3B La2 71.0(2) 10_556 9_556
P3B P3B La2 65.11(16) 10_556 9_556
La2 P3B La2 109.4(4) . 9_556
P3A P3B La1 69.1(9) . 13
P3C P3B La1 46.85(15) . 13
Cu2 P3B La1 104.5(3) 9 13
Cu2 P3B La1 66.8(2) . 13
P3B P3B La1 119.66(15) 2 13
P3A P3B La1 110.74(19) 10_556 13
P3B P3B La1 118.17(14) 10_556 13
La2 P3B La1 78.40(5) . 13
La2 P3B La1 171.9(3) 9_556 13
P3A P3B La1 69.1(9) . 5_545
P3C P3B La1 46.85(15) . 5_545
Cu2 P3B La1 66.8(2) 9 5_545
Cu2 P3B La1 104.5(3) . 5_545
P3B P3B La1 119.66(15) 2 5_545
P3A P3B La1 110.74(19) 10_556 5_545
P3B P3B La1 118.17(14) 10_556 5_545
La2 P3B La1 171.9(3) . 5_545
La2 P3B La1 78.40(5) 9_556 5_545
La1 P3B La1 93.7(3) 13 5_545
P3A P3C P3B 58.4(16) . .
P3A P3C Cu2 132.4(16) . 9
P3B P3C Cu2 81.3(13) . 9
P3A P3C Cu2 132.4(16) . .
P3B P3C Cu2 81.3(13) . .
Cu2 P3C Cu2 52.2(3) 9 .
P3A P3C P3C 167.9(16) . 10
P3B P3C P3C 133.7(14) . 10
Cu2 P3C P3C 57.7(3) 9 10
Cu2 P3C P3C 57.7(3) . 10
P3A P3C P3A 65.2(15) . 2_655
P3B P3C P3A 123.6(15) . 2_655
Cu2 P3C P3A 145.2(4) 9 2_655
Cu2 P3C P3A 145.2(4) . 2_655
P3C P3C P3A 102.7(3) 10 2_655
P3A P3C P3C 77.9(16) . 2_655
P3B P3C P3C 136.3(14) . 2_655
Cu2 P3C P3C 136.2(3) 9 2_655
Cu2 P3C P3C 136.2(3) . 2_655
P3C P3C P3C 90.0 10 2_655
P3A P3C P3C 12.7(3) 2_655 2_655
P3A P3C La1 107.5(9) . 13
P3B P3C La1 125.1(2) . 13
Cu2 P3C La1 116.6(4) 9 13
Cu2 P3C La1 74.3(2) . 13
P3C P3C La1 66.6(2) 10 13
P3A P3C La1 71.4(2) 2_655 13
P3C P3C La1 65.4(2) 2_655 13
P3A P3C La1 107.5(9) . 5_545
P3B P3C La1 125.1(2) . 5_545
Cu2 P3C La1 74.3(2) 9 5_545
Cu2 P3C La1 116.6(4) . 5_545
P3C P3C La1 66.6(2) 10 5_545
P3A P3C La1 71.4(2) 2_655 5_545
P3C P3C La1 65.4(2) 2_655 5_545
La1 P3C La1 109.7(4) 13 5_545
P3A P3C La2 67.5(10) . .
P3B P3C La2 46.81(18) . .
Cu2 P3C La2 103.9(4) 9 .
Cu2 P3C La2 66.4(2) . .
P3C P3C La2 119.53(18) 10 .
P3A P3C La2 110.8(2) 2_655 .
P3C P3C La2 118.41(17) 2_655 .
La1 P3C La2 78.35(6) 13 .
La1 P3C La2 171.8(4) 5_545 .
P3A P3C La2 67.5(10) . 9_556
P3B P3C La2 46.81(18) . 9_556
Cu2 P3C La2 66.4(2) 9 9_556
Cu2 P3C La2 103.9(4) . 9_556
P3C P3C La2 119.53(18) 10 9_556
P3A P3C La2 110.8(2) 2_655 9_556
P3C P3C La2 118.41(17) 2_655 9_556
La1 P3C La2 171.8(4) 13 9_556
La1 P3C La2 78.35(6) 5_545 9_556
La2 P3C La2 93.5(3) . 9_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 P3C 2.921(8) 6
La1 P3C 2.921(8) 13
La1 P3C 2.921(8) 5_455
La1 P3C 2.921(8) 14_455
La1 P2 3.0178(16) 13_455
La1 P2 3.0178(16) 13
La1 P1 3.0208(16) 1_554
La1 P1 3.0208(16) .
La1 P3A 3.124(4) 6
La1 P3A 3.124(4) 5_455
La1 P3A 3.124(4) 13
La1 P3A 3.124(4) 14_455
La2 P3B 2.936(7) 2
La2 P3B 2.936(7) 9_556
La2 P3B 2.936(7) 10_556
La2 P3B 2.936(7) .
La2 P2 3.0140(16) .
La2 P2 3.0141(16) 1_556
La2 P1 3.0184(16) 13_556
La2 P1 3.0184(16) 13_456
La2 P3A 3.125(3) 2
La2 P3A 3.125(3) 9_556
La2 P3A 3.125(3) 10_556
La2 P3A 3.125(3) .
Cu1 P1 2.4269(12) .
Cu1 P1 2.4270(12) 13_556
Cu1 P2 2.4326(12) 13
Cu1 P2 2.4327(12) .
Cu1 Cu1 2.7811(18) 13_556
Cu1 Cu1 2.7814(18) 13
Cu1 Cu1 2.7819(15) 15
Cu1 Cu1 2.7819(15) 15_455
Cu1 La2 3.2545(13) 13_556
Cu1 La1 3.2609(13) 13
Cu2 Cu2 1.908(9) 9
Cu2 P3B 2.156(8) 9
Cu2 P3B 2.156(8) 10
Cu2 P3B 2.156(8) 2
Cu2 P3B 2.156(8) .
Cu2 P3C 2.169(9) .
Cu2 P3C 2.169(9) 9
Cu2 P3C 2.169(9) 2
Cu2 P3C 2.169(9) 10
Cu2 P3A 2.561(7) 9
Cu2 P3A 2.561(7) 10
Cu2 P3A 2.561(7) 2
P1 Cu1 2.4270(12) 15_455
P1 Cu1 2.4270(12) 3_556
P1 Cu1 2.4270(12) 13_556
P1 La2 3.0184(16) 13_556
P1 La2 3.0184(16) 13_456
P1 La1 3.0208(16) 1_556
P2 Cu1 2.4327(12) 15_455
P2 Cu1 2.4327(12) 13
P2 Cu1 2.4327(12) 3
P2 La2 3.0140(16) 1_554
P2 La1 3.0177(16) 13_455
P2 La1 3.0177(16) 13
P3A P3B 0.534(8) .
P3A P3C 0.535(10) .
P3A P3A 2.196(13) 10_556
P3A P3A 2.209(13) 2_655
P3A P3C 2.380(10) 2_655
P3A P3B 2.390(8) 10_556
P3A Cu2 2.561(7) 9
P3A La1 3.124(4) 5_545
P3A La1 3.124(4) 13
P3A La2 3.125(3) 9_556
P3B P3C 0.558(13) .
P3B Cu2 2.156(8) 9
P3B P3B 2.32(2) 2
P3B P3A 2.390(8) 10_556
P3B P3B 2.471(19) 10_556
P3B La2 2.936(7) 9_556
P3B La1 3.274(8) 13
P3B La1 3.274(8) 5_545
P3C Cu2 2.169(9) 9
P3C P3C 2.32(2) 10
P3C P3A 2.380(10) 2_655
P3C P3C 2.43(2) 2_655
P3C La1 2.921(8) 13
P3C La1 2.921(8) 5_545
P3C La2 3.290(9) 9_556
