#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:17:11 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1212 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000019.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_4000019
loop_
_publ_author_name
'Byeon, Song-Ho'
'Lufaso, Michael W.'
'Parise, John B.'
'Woodward, Patrick M.'
'Hansen, Thomas'
_publ_section_title
;
 High-Pressure Synthesis and Characterization of Perovskites with
 Simultaneous Ordering of Both the A- and B-Site Cations, CaCu3Ga2M2O12(M
 = Sb, Ta)
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3798
_journal_page_last               3804
_journal_paper_doi               10.1021/cm034318c
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Ca Cu3 Ga2 Nb2 O12'
_chemical_formula_weight         747.94
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m -3'
_audit_creation_date             2003-04-29T10:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2003-04-29T10:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.47057(26)
_cell_length_b                   7.47057
_cell_length_c                   7.47057
_cell_volume                     416.928(15)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2003-04-29T10:44|CCGN-X-RAY-IM3|Michael_Lufaso|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        15.0
_pd_meas_2theta_range_max        0.0
_pd_meas_2theta_range_min        15.0
_pd_phase_name                   CaCu3Ga2Nb2O12
_pd_proc_2theta_range_inc        15.0
_pd_proc_2theta_range_max        0.0
_pd_proc_2theta_range_min        15.0
_pd_proc_info_datetime           2003-04-29T10:44:06
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  1 terms.
 Shifted Chebyshev function of 1st kind
      1:    1.00000    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(LX)   =   12.881 #5(LY)   =   23.590 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) = -29.9529 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1134
_pd_proc_ls_prof_wR_expected     0.1058
_pd_proc_ls_prof_wR_factor       0.1556
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15196
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.101
_reflns_d_resolution_low         5.282
_reflns_limit_h_max              6
_reflns_limit_h_min              1
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_observed          38
_cod_data_source_file            cm034318csi20030503_032231.cif
_cod_data_source_block           CaCu3Ga2Nb2O12
_cod_original_cell_volume        416.92801
_cod_original_formula_sum        'Ca Cu3 Ga2.00 Nb2.00 O12'
_cod_database_code               4000019
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +x,+y,-z
5 -z,+x,+y
6 +y,-z,+x
7 -z,+x,-y
8 -y,-z,+x
9 +y,-z,-x
10 -x,+y,-z
11 -z,-x,+y
12 +x,-y,-z
-1 -x,-y,-z
-2 -z,-x,-y
-3 -y,-z,-x
-4 -x,-y,+z
-5 +z,-x,-y
-6 -y,+z,-x
-7 +z,-x,+y
-8 +y,+z,-x
-9 -y,+z,+x
-10 +x,-y,+z
-11 +z,+x,-y
-12 -x,+y,+z
101 +x+1/2,+y+1/2,+z+1/2
102 +z+1/2,+x+1/2,+y+1/2
103 +y+1/2,+z+1/2,+x+1/2
104 +x+1/2,+y+1/2,-z+1/2
105 -z+1/2,+x+1/2,+y+1/2
106 +y+1/2,-z+1/2,+x+1/2
107 -z+1/2,+x+1/2,-y+1/2
108 -y+1/2,-z+1/2,+x+1/2
109 +y+1/2,-z+1/2,-x+1/2
110 -x+1/2,+y+1/2,-z+1/2
111 -z+1/2,-x+1/2,+y+1/2
112 +x+1/2,-y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 -z+1/2,-x+1/2,-y+1/2
-103 -y+1/2,-z+1/2,-x+1/2
-104 -x+1/2,-y+1/2,+z+1/2
-105 +z+1/2,-x+1/2,-y+1/2
-106 -y+1/2,+z+1/2,-x+1/2
-107 +z+1/2,-x+1/2,+y+1/2
-108 +y+1/2,+z+1/2,-x+1/2
-109 -y+1/2,+z+1/2,+x+1/2
-110 +x+1/2,-y+1/2,+z+1/2
-111 +z+1/2,+x+1/2,-y+1/2
-112 -x+1/2,+y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
CA CA1 0.0 0.0 0.0 1.0 Uiso 0.017(5) 2
CU CU2 0.0 0.5 0.5 1.0 Uiso 0.0257(16) 6
GA GA3 0.25 0.25 0.25 0.5 Uiso 0.0160(7) 8
NB NB4 0.25 0.25 0.25 0.5 Uiso 0.0160(7) 8
O O5 0.0 0.1697(11) 0.3046(11) 1.0 Uiso -0.0059(17) 24
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
CA 2.0 0.341 1.286 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110
178.437 1.37510 International_Tables_Vol_C
CU 6.0 -2.019 0.589 13.3380 3.58280 7.16760 0.24700 5.61580 11.3966 1.67350
64.8126 1.19100 International_Tables_Vol_C
GA 4.0 -1.354 0.777 15.2354 3.06690 6.70060 0.24120 4.35910 10.7805 2.96230
61.4135 1.71890 International_Tables_Vol_C
NB 4.0 -0.248 2.482 17.6142 1.18865 12.0144 11.7660 4.04183 0.20479 3.53346
69.7957 3.75591 International_Tables_Vol_C
O 24.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
GA3 CA1 GA3 70.5288(26) 1_555 . 4_555 N
GA3 CA1 GA3 70.5288(13) 1_555 . 5_555 N
GA3 CA1 GA3 70.5288(13) 1_555 . 6_555 N
GA3 CA1 GA3 109.4712(13) 1_555 . 7_555 N
GA3 CA1 GA3 109.4712(26) 1_555 . 8_555 N
GA3 CA1 GA3 109.4712(13) 1_555 . 9_555 N
GA3 CA1 GA3 180.0 1_555 . -1_555 N
GA3 CA1 NB4 0.0 1_555 . 1_555 N
GA3 CA1 NB4 70.5288(26) 1_555 . 4_555 N
GA3 CA1 NB4 70.5288(13) 1_555 . 5_555 N
GA3 CA1 NB4 70.5288(13) 1_555 . 6_555 N
GA3 CA1 NB4 109.4712(13) 1_555 . 7_555 N
GA3 CA1 NB4 109.4712(26) 1_555 . 8_555 N
GA3 CA1 NB4 109.4712(13) 1_555 . 9_555 N
GA3 CA1 NB4 180.0 1_555 . -1_555 N
GA3 CA1 O5 38.25(5) 1_555 . 1_555 N
GA3 CA1 O5 38.25(5) 1_555 . 2_555 N
GA3 CA1 O5 38.25(5) 1_555 . 3_555 N
GA3 CA1 O5 102.91(12) 1_555 . 4_555 N
GA3 CA1 O5 102.91(12) 1_555 . 5_555 N
GA3 CA1 O5 102.91(12) 1_555 . 6_555 N
GA3 CA1 O5 141.75(5) 1_555 . 7_555 N
GA3 CA1 O5 141.75(5) 1_555 . 8_555 N
GA3 CA1 O5 141.75(5) 1_555 . 12_555 N
GA3 CA1 GA3 109.4712(13) 4_555 . 5_555 N
GA3 CA1 GA3 109.4712(13) 4_555 . 6_555 N
GA3 CA1 GA3 70.5288(13) 4_555 . 7_555 N
GA3 CA1 GA3 179.9802 4_555 . 8_555 N
GA3 CA1 GA3 70.5288(13) 4_555 . 9_555 N
GA3 CA1 GA3 109.4712(26) 4_555 . -1_555 N
GA3 CA1 NB4 70.5288(26) 4_555 . 1_555 N
GA3 CA1 NB4 0.0 4_555 . 4_555 N
GA3 CA1 NB4 109.4712(13) 4_555 . 5_555 N
GA3 CA1 NB4 109.4712(13) 4_555 . 6_555 N
GA3 CA1 NB4 70.5288(13) 4_555 . 7_555 N
GA3 CA1 NB4 179.9802 4_555 . 8_555 N
GA3 CA1 NB4 70.5288(13) 4_555 . 9_555 N
GA3 CA1 NB4 109.4712(26) 4_555 . -1_555 N
GA3 CA1 O5 102.91(12) 4_555 . 1_555 N
GA3 CA1 O5 77.09(12) 4_555 . 2_555 N
GA3 CA1 O5 38.25(5) 4_555 . 3_555 N
GA3 CA1 O5 38.25(5) 4_555 . 4_555 N
GA3 CA1 O5 141.75(5) 4_555 . 5_555 N
GA3 CA1 O5 102.91(12) 4_555 . 6_555 N
GA3 CA1 O5 102.91(12) 4_555 . 7_555 N
GA3 CA1 O5 141.75(5) 4_555 . 8_555 N
GA3 CA1 O5 77.09(12) 4_555 . 12_555 N
GA3 CA1 GA3 109.4712(26) 5_555 . 6_555 N
GA3 CA1 GA3 70.5288(26) 5_555 . 7_555 N
GA3 CA1 GA3 70.5288(13) 5_555 . 8_555 N
GA3 CA1 GA3 179.9802 5_555 . 9_555 N
GA3 CA1 GA3 109.4712(13) 5_555 . -1_555 N
GA3 CA1 NB4 70.5288(13) 5_555 . 1_555 N
GA3 CA1 NB4 109.4712(13) 5_555 . 4_555 N
GA3 CA1 NB4 0.0 5_555 . 5_555 N
GA3 CA1 NB4 109.4712(26) 5_555 . 6_555 N
GA3 CA1 NB4 70.5288(26) 5_555 . 7_555 N
GA3 CA1 NB4 70.5288(13) 5_555 . 8_555 N
GA3 CA1 NB4 179.9802 5_555 . 9_555 N
GA3 CA1 NB4 109.4712(13) 5_555 . -1_555 N
GA3 CA1 O5 38.25(5) 5_555 . 1_555 N
GA3 CA1 O5 102.91(12) 5_555 . 2_555 N
GA3 CA1 O5 77.09(12) 5_555 . 3_555 N
GA3 CA1 O5 102.91(12) 5_555 . 4_555 N
GA3 CA1 O5 38.25(5) 5_555 . 5_555 N
GA3 CA1 O5 141.75(5) 5_555 . 6_555 N
GA3 CA1 O5 77.09(12) 5_555 . 7_555 N
GA3 CA1 O5 102.91(12) 5_555 . 8_555 N
GA3 CA1 O5 141.75(5) 5_555 . 12_555 N
GA3 CA1 GA3 179.9802 6_555 . 7_555 N
GA3 CA1 GA3 70.5288(13) 6_555 . 8_555 N
GA3 CA1 GA3 70.5288(26) 6_555 . 9_555 N
GA3 CA1 GA3 109.4712(13) 6_555 . -1_555 N
GA3 CA1 NB4 70.5288(13) 6_555 . 1_555 N
GA3 CA1 NB4 109.4712(13) 6_555 . 4_555 N
GA3 CA1 NB4 109.4712(26) 6_555 . 5_555 N
GA3 CA1 NB4 0.0 6_555 . 6_555 N
GA3 CA1 NB4 179.9802 6_555 . 7_555 N
GA3 CA1 NB4 70.5288(13) 6_555 . 8_555 N
GA3 CA1 NB4 70.5288(26) 6_555 . 9_555 N
GA3 CA1 NB4 109.4712(13) 6_555 . -1_555 N
GA3 CA1 O5 77.09(12) 6_555 . 1_555 N
GA3 CA1 O5 38.25(5) 6_555 . 2_555 N
GA3 CA1 O5 102.91(12) 6_555 . 3_555 N
GA3 CA1 O5 141.75(5) 6_555 . 4_555 N
GA3 CA1 O5 102.91(12) 6_555 . 5_555 N
GA3 CA1 O5 38.25(5) 6_555 . 6_555 N
GA3 CA1 O5 141.75(5) 6_555 . 7_555 N
GA3 CA1 O5 77.09(12) 6_555 . 8_555 N
GA3 CA1 O5 102.91(12) 6_555 . 12_555 N
GA3 CA1 GA3 109.4712(13) 7_555 . 8_555 N
GA3 CA1 GA3 109.4712(26) 7_555 . 9_555 N
GA3 CA1 GA3 70.5288(13) 7_555 . -1_555 N
GA3 CA1 NB4 109.4712(13) 7_555 . 1_555 N
GA3 CA1 NB4 70.5288(13) 7_555 . 4_555 N
GA3 CA1 NB4 70.5288(26) 7_555 . 5_555 N
GA3 CA1 NB4 179.9802 7_555 . 6_555 N
GA3 CA1 NB4 0.0 7_555 . 7_555 N
GA3 CA1 NB4 109.4712(13) 7_555 . 8_555 N
GA3 CA1 NB4 109.4712(26) 7_555 . 9_555 N
GA3 CA1 NB4 70.5288(13) 7_555 . -1_555 N
GA3 CA1 O5 102.91(12) 7_555 . 1_555 N
GA3 CA1 O5 141.75(5) 7_555 . 2_555 N
GA3 CA1 O5 77.09(12) 7_555 . 3_555 N
GA3 CA1 O5 38.25(5) 7_555 . 4_555 N
GA3 CA1 O5 77.09(12) 7_555 . 5_555 N
GA3 CA1 O5 141.75(5) 7_555 . 6_555 N
GA3 CA1 O5 38.25(5) 7_555 . 7_555 N
GA3 CA1 O5 102.91(12) 7_555 . 8_555 N
GA3 CA1 O5 77.09(12) 7_555 . 12_555 N
GA3 CA1 GA3 109.4712(13) 8_555 . 9_555 N
GA3 CA1 GA3 70.5288(26) 8_555 . -1_555 N
GA3 CA1 NB4 109.4712(26) 8_555 . 1_555 N
GA3 CA1 NB4 179.9802 8_555 . 4_555 N
GA3 CA1 NB4 70.5288(13) 8_555 . 5_555 N
GA3 CA1 NB4 70.5288(13) 8_555 . 6_555 N
GA3 CA1 NB4 109.4712(13) 8_555 . 7_555 N
GA3 CA1 NB4 0.0 8_555 . 8_555 N
GA3 CA1 NB4 109.4712(13) 8_555 . 9_555 N
GA3 CA1 NB4 70.5288(26) 8_555 . -1_555 N
GA3 CA1 O5 77.09(12) 8_555 . 1_555 N
GA3 CA1 O5 102.91(12) 8_555 . 2_555 N
GA3 CA1 O5 141.75(5) 8_555 . 3_555 N
GA3 CA1 O5 141.75(5) 8_555 . 4_555 N
GA3 CA1 O5 38.25(5) 8_555 . 5_555 N
GA3 CA1 O5 77.09(12) 8_555 . 6_555 N
GA3 CA1 O5 77.09(12) 8_555 . 7_555 N
GA3 CA1 O5 38.25(5) 8_555 . 8_555 N
GA3 CA1 O5 102.91(12) 8_555 . 12_555 N
GA3 CA1 GA3 70.5288(13) 9_555 . -1_555 N
GA3 CA1 NB4 109.4712(13) 9_555 . 1_555 N
GA3 CA1 NB4 70.5288(13) 9_555 . 4_555 N
GA3 CA1 NB4 179.9802 9_555 . 5_555 N
GA3 CA1 NB4 70.5288(26) 9_555 . 6_555 N
GA3 CA1 NB4 109.4712(26) 9_555 . 7_555 N
GA3 CA1 NB4 109.4712(13) 9_555 . 8_555 N
GA3 CA1 NB4 0.0 9_555 . 9_555 N
GA3 CA1 NB4 70.5288(13) 9_555 . -1_555 N
GA3 CA1 O5 141.75(5) 9_555 . 1_555 N
GA3 CA1 O5 77.09(12) 9_555 . 2_555 N
GA3 CA1 O5 102.91(12) 9_555 . 3_555 N
GA3 CA1 O5 77.09(12) 9_555 . 4_555 N
GA3 CA1 O5 141.75(5) 9_555 . 5_555 N
GA3 CA1 O5 38.25(5) 9_555 . 6_555 N
GA3 CA1 O5 102.91(12) 9_555 . 7_555 N
GA3 CA1 O5 77.09(12) 9_555 . 8_555 N
GA3 CA1 O5 38.25(5) 9_555 . 12_555 N
GA3 CA1 NB4 180.0 -1_555 . 1_555 N
GA3 CA1 NB4 109.4712(26) -1_555 . 4_555 N
GA3 CA1 NB4 109.4712(13) -1_555 . 5_555 N
GA3 CA1 NB4 109.4712(13) -1_555 . 6_555 N
GA3 CA1 NB4 70.5288(13) -1_555 . 7_555 N
GA3 CA1 NB4 70.5288(26) -1_555 . 8_555 N
GA3 CA1 NB4 70.5288(13) -1_555 . 9_555 N
GA3 CA1 NB4 0.0 -1_555 . -1_555 N
GA3 CA1 O5 141.75(5) -1_555 . 1_555 N
GA3 CA1 O5 141.75(5) -1_555 . 2_555 N
GA3 CA1 O5 141.75(5) -1_555 . 3_555 N
GA3 CA1 O5 77.09(12) -1_555 . 4_555 N
GA3 CA1 O5 77.09(12) -1_555 . 5_555 N
GA3 CA1 O5 77.09(12) -1_555 . 6_555 N
GA3 CA1 O5 38.25(5) -1_555 . 7_555 N
GA3 CA1 O5 38.25(5) -1_555 . 8_555 N
GA3 CA1 O5 38.25(5) -1_555 . 12_555 N
NB4 CA1 NB4 70.5288(26) 1_555 . 4_555 N
NB4 CA1 NB4 70.5288(13) 1_555 . 5_555 N
NB4 CA1 NB4 70.5288(13) 1_555 . 6_555 N
NB4 CA1 NB4 109.4712(13) 1_555 . 7_555 N
NB4 CA1 NB4 109.4712(26) 1_555 . 8_555 N
NB4 CA1 NB4 109.4712(13) 1_555 . 9_555 N
NB4 CA1 NB4 180.0 1_555 . -1_555 N
NB4 CA1 O5 38.25(5) 1_555 . 1_555 N
NB4 CA1 O5 38.25(5) 1_555 . 2_555 N
NB4 CA1 O5 38.25(5) 1_555 . 3_555 N
NB4 CA1 O5 102.91(12) 1_555 . 4_555 N
NB4 CA1 O5 102.91(12) 1_555 . 5_555 N
NB4 CA1 O5 102.91(12) 1_555 . 6_555 N
NB4 CA1 O5 141.75(5) 1_555 . 7_555 N
NB4 CA1 O5 141.75(5) 1_555 . 8_555 N
NB4 CA1 O5 141.75(5) 1_555 . 12_555 N
NB4 CA1 NB4 109.4712(13) 4_555 . 5_555 N
NB4 CA1 NB4 109.4712(13) 4_555 . 6_555 N
NB4 CA1 NB4 70.5288(13) 4_555 . 7_555 N
NB4 CA1 NB4 179.9802 4_555 . 8_555 N
NB4 CA1 NB4 70.5288(13) 4_555 . 9_555 N
NB4 CA1 NB4 109.4712(26) 4_555 . -1_555 N
NB4 CA1 O5 102.91(12) 4_555 . 1_555 N
NB4 CA1 O5 77.09(12) 4_555 . 2_555 N
NB4 CA1 O5 38.25(5) 4_555 . 3_555 N
NB4 CA1 O5 38.25(5) 4_555 . 4_555 N
NB4 CA1 O5 141.75(5) 4_555 . 5_555 N
NB4 CA1 O5 102.91(12) 4_555 . 6_555 N
NB4 CA1 O5 102.91(12) 4_555 . 7_555 N
NB4 CA1 O5 141.75(5) 4_555 . 8_555 N
NB4 CA1 O5 77.09(12) 4_555 . 12_555 N
NB4 CA1 NB4 109.4712(26) 5_555 . 6_555 N
NB4 CA1 NB4 70.5288(26) 5_555 . 7_555 N
NB4 CA1 NB4 70.5288(13) 5_555 . 8_555 N
NB4 CA1 NB4 179.9802 5_555 . 9_555 N
NB4 CA1 NB4 109.4712(13) 5_555 . -1_555 N
NB4 CA1 O5 38.25(5) 5_555 . 1_555 N
NB4 CA1 O5 102.91(12) 5_555 . 2_555 N
NB4 CA1 O5 77.09(12) 5_555 . 3_555 N
NB4 CA1 O5 102.91(12) 5_555 . 4_555 N
NB4 CA1 O5 38.25(5) 5_555 . 5_555 N
NB4 CA1 O5 141.75(5) 5_555 . 6_555 N
NB4 CA1 O5 77.09(12) 5_555 . 7_555 N
NB4 CA1 O5 102.91(12) 5_555 . 8_555 N
NB4 CA1 O5 141.75(5) 5_555 . 12_555 N
NB4 CA1 NB4 179.9802 6_555 . 7_555 N
NB4 CA1 NB4 70.5288(13) 6_555 . 8_555 N
NB4 CA1 NB4 70.5288(26) 6_555 . 9_555 N
NB4 CA1 NB4 109.4712(13) 6_555 . -1_555 N
NB4 CA1 O5 77.09(12) 6_555 . 1_555 N
NB4 CA1 O5 38.25(5) 6_555 . 2_555 N
NB4 CA1 O5 102.91(12) 6_555 . 3_555 N
NB4 CA1 O5 141.75(5) 6_555 . 4_555 N
NB4 CA1 O5 102.91(12) 6_555 . 5_555 N
NB4 CA1 O5 38.25(5) 6_555 . 6_555 N
NB4 CA1 O5 141.75(5) 6_555 . 7_555 N
NB4 CA1 O5 77.09(12) 6_555 . 8_555 N
NB4 CA1 O5 102.91(12) 6_555 . 12_555 N
NB4 CA1 NB4 109.4712(13) 7_555 . 8_555 N
NB4 CA1 NB4 109.4712(26) 7_555 . 9_555 N
NB4 CA1 NB4 70.5288(13) 7_555 . -1_555 N
NB4 CA1 O5 102.91(12) 7_555 . 1_555 N
NB4 CA1 O5 141.75(5) 7_555 . 2_555 N
NB4 CA1 O5 77.09(12) 7_555 . 3_555 N
NB4 CA1 O5 38.25(5) 7_555 . 4_555 N
NB4 CA1 O5 77.09(12) 7_555 . 5_555 N
NB4 CA1 O5 141.75(5) 7_555 . 6_555 N
NB4 CA1 O5 38.25(5) 7_555 . 7_555 N
NB4 CA1 O5 102.91(12) 7_555 . 8_555 N
NB4 CA1 O5 77.09(12) 7_555 . 12_555 N
NB4 CA1 NB4 109.4712(13) 8_555 . 9_555 N
NB4 CA1 NB4 70.5288(26) 8_555 . -1_555 N
NB4 CA1 O5 77.09(12) 8_555 . 1_555 N
NB4 CA1 O5 102.91(12) 8_555 . 2_555 N
NB4 CA1 O5 141.75(5) 8_555 . 3_555 N
NB4 CA1 O5 141.75(5) 8_555 . 4_555 N
NB4 CA1 O5 38.25(5) 8_555 . 5_555 N
NB4 CA1 O5 77.09(12) 8_555 . 6_555 N
NB4 CA1 O5 77.09(12) 8_555 . 7_555 N
NB4 CA1 O5 38.25(5) 8_555 . 8_555 N
NB4 CA1 O5 102.91(12) 8_555 . 12_555 N
NB4 CA1 NB4 70.5288(13) 9_555 . -1_555 N
NB4 CA1 O5 141.75(5) 9_555 . 1_555 N
NB4 CA1 O5 77.09(12) 9_555 . 2_555 N
NB4 CA1 O5 102.91(12) 9_555 . 3_555 N
NB4 CA1 O5 77.09(12) 9_555 . 4_555 N
NB4 CA1 O5 141.75(5) 9_555 . 5_555 N
NB4 CA1 O5 38.25(5) 9_555 . 6_555 N
NB4 CA1 O5 102.91(12) 9_555 . 7_555 N
NB4 CA1 O5 77.09(12) 9_555 . 8_555 N
NB4 CA1 O5 38.25(5) 9_555 . 12_555 N
NB4 CA1 O5 141.75(5) -1_555 . 1_555 N
NB4 CA1 O5 141.75(5) -1_555 . 2_555 N
NB4 CA1 O5 141.75(5) -1_555 . 3_555 N
NB4 CA1 O5 77.09(12) -1_555 . 4_555 N
NB4 CA1 O5 77.09(12) -1_555 . 5_555 N
NB4 CA1 O5 77.09(12) -1_555 . 6_555 N
NB4 CA1 O5 38.25(5) -1_555 . 7_555 N
NB4 CA1 O5 38.25(5) -1_555 . 8_555 N
NB4 CA1 O5 38.25(5) -1_555 . 12_555 N
O5 CA1 O5 64.84(9) 1_555 . 2_555 N
O5 CA1 O5 64.84(9) 1_555 . 3_555 N
O5 CA1 O5 121.76(30) 1_555 . 4_555 N
O5 CA1 O5 64.84(9) 1_555 . 5_555 N
O5 CA1 O5 115.16(9) 1_555 . 6_555 N
O5 CA1 O5 115.16(9) 1_555 . 7_555 N
O5 CA1 O5 115.16(9) 1_555 . 8_555 N
O5 CA1 O5 180.0 1_555 . 12_555 N
O5 CA1 O5 64.84(9) 2_555 . 3_555 N
O5 CA1 O5 115.16(9) 2_555 . 4_555 N
O5 CA1 O5 121.76(30) 2_555 . 5_555 N
O5 CA1 O5 64.84(9) 2_555 . 6_555 N
O5 CA1 O5 180.0 2_555 . 7_555 N
O5 CA1 O5 115.16(9) 2_555 . 8_555 N
O5 CA1 O5 115.16(9) 2_555 . 12_555 N
O5 CA1 O5 64.84(9) 3_555 . 4_555 N
O5 CA1 O5 115.16(9) 3_555 . 5_555 N
O5 CA1 O5 121.76(30) 3_555 . 6_555 N
O5 CA1 O5 115.16(9) 3_555 . 7_555 N
O5 CA1 O5 180.0 3_555 . 8_555 N
O5 CA1 O5 115.16(9) 3_555 . 12_555 N
O5 CA1 O5 115.16(9) 4_555 . 5_555 N
O5 CA1 O5 115.16(9) 4_555 . 6_555 N
O5 CA1 O5 64.84(9) 4_555 . 7_555 N
O5 CA1 O5 115.16(9) 4_555 . 8_555 N
O5 CA1 O5 58.24(30) 4_555 . 12_555 N
O5 CA1 O5 115.16(9) 5_555 . 6_555 N
O5 CA1 O5 58.24(30) 5_555 . 7_555 N
O5 CA1 O5 64.84(9) 5_555 . 8_555 N
O5 CA1 O5 115.16(9) 5_555 . 12_555 N
O5 CA1 O5 115.16(9) 6_555 . 7_555 N
O5 CA1 O5 58.24(30) 6_555 . 8_555 N
O5 CA1 O5 64.84(9) 6_555 . 12_555 N
O5 CA1 O5 64.84(9) 7_555 . 8_555 N
O5 CA1 O5 64.84(9) 7_555 . 12_555 N
O5 CA1 O5 64.84(9) 8_555 . 12_555 N
O5 CU2 O5 98.1(6) 102_455 . 105_555 N
O5 CU2 O5 180.0 102_455 . 107_555 N
O5 CU2 O5 81.9(6) 102_455 . -105_455 N
O5 CU2 O5 81.9(6) 105_555 . 107_555 N
O5 CU2 O5 180.0 105_555 . -105_455 N
O5 CU2 O5 98.1(6) 107_555 . -105_455 N
CA1 GA3 CA1 180.0 1_555 . 101_555 N
CA1 GA3 O5 53.59(26) 1_555 . 1_555 N
CA1 GA3 O5 53.59(26) 1_555 . 2_555 N
CA1 GA3 O5 53.59(26) 1_555 . 3_555 N
CA1 GA3 O5 126.41(26) 1_555 . 107_555 N
CA1 GA3 O5 126.41(26) 1_555 . 108_555 N
CA1 GA3 O5 126.41(26) 1_555 . 112_555 N
CA1 GA3 O5 126.41(26) 101_555 . 1_555 N
CA1 GA3 O5 126.41(26) 101_555 . 2_555 N
CA1 GA3 O5 126.41(26) 101_555 . 3_555 N
CA1 GA3 O5 53.59(26) 101_555 . 107_555 N
CA1 GA3 O5 53.59(26) 101_555 . 108_555 N
CA1 GA3 O5 53.59(26) 101_555 . 112_555 N
O5 GA3 O5 88.4(4) 1_555 . 2_555 N
O5 GA3 O5 88.4(4) 1_555 . 3_555 N
O5 GA3 O5 91.6(4) 1_555 . 107_555 N
O5 GA3 O5 91.6(4) 1_555 . 108_555 N
O5 GA3 O5 179.9802 1_555 . 112_555 N
O5 GA3 O5 88.4(4) 2_555 . 3_555 N
O5 GA3 O5 179.9802 2_555 . 107_555 N
O5 GA3 O5 91.6(4) 2_555 . 108_555 N
O5 GA3 O5 91.6(4) 2_555 . 112_555 N
O5 GA3 O5 91.6(4) 3_555 . 107_555 N
O5 GA3 O5 179.9802 3_555 . 108_555 N
O5 GA3 O5 91.6(4) 3_555 . 112_555 N
O5 GA3 O5 88.4(4) 107_555 . 108_555 N
O5 GA3 O5 88.4(4) 107_555 . 112_555 N
O5 GA3 O5 88.4(4) 108_555 . 112_555 N
CA1 NB4 CA1 180.0 1_555 . 101_555 N
CA1 NB4 O5 53.59(26) 1_555 . 1_555 N
CA1 NB4 O5 53.59(26) 1_555 . 2_555 N
CA1 NB4 O5 53.59(26) 1_555 . 3_555 N
CA1 NB4 O5 126.41(26) 1_555 . 107_555 N
CA1 NB4 O5 126.41(26) 1_555 . 108_555 N
CA1 NB4 O5 126.41(26) 1_555 . 112_555 N
CA1 NB4 O5 126.41(26) 101_555 . 1_555 N
CA1 NB4 O5 126.41(26) 101_555 . 2_555 N
CA1 NB4 O5 126.41(26) 101_555 . 3_555 N
CA1 NB4 O5 53.59(26) 101_555 . 107_555 N
CA1 NB4 O5 53.59(26) 101_555 . 108_555 N
CA1 NB4 O5 53.59(26) 101_555 . 112_555 N
O5 NB4 O5 88.4(4) 1_555 . 2_555 N
O5 NB4 O5 88.4(4) 1_555 . 3_555 N
O5 NB4 O5 91.6(4) 1_555 . 107_555 N
O5 NB4 O5 91.6(4) 1_555 . 108_555 N
O5 NB4 O5 179.9802 1_555 . 112_555 N
O5 NB4 O5 88.4(4) 2_555 . 3_555 N
O5 NB4 O5 179.9802 2_555 . 107_555 N
O5 NB4 O5 91.6(4) 2_555 . 108_555 N
O5 NB4 O5 91.6(4) 2_555 . 112_555 N
O5 NB4 O5 91.6(4) 3_555 . 107_555 N
O5 NB4 O5 179.9802 3_555 . 108_555 N
O5 NB4 O5 91.6(4) 3_555 . 112_555 N
O5 NB4 O5 88.4(4) 107_555 . 108_555 N
O5 NB4 O5 88.4(4) 107_555 . 112_555 N
O5 NB4 O5 88.4(4) 108_555 . 112_555 N
CA1 O5 CU2 109.9(4) 1_555 . 103_445 N
CA1 O5 GA3 88.17(26) 1_555 . 1_555 N
CA1 O5 GA3 88.17(26) 1_555 . 5_555 N
CA1 O5 NB4 88.17(26) 1_555 . 1_555 N
CA1 O5 NB4 88.17(26) 1_555 . 5_555 N
CU2 O5 GA3 110.49(18) 103_445 . 1_555 N
CU2 O5 GA3 110.49(18) 103_445 . 5_555 N
CU2 O5 NB4 110.49(18) 103_445 . 1_555 N
CU2 O5 NB4 110.49(18) 103_445 . 5_555 N
GA3 O5 GA3 137.5(4) 1_555 . 5_555 N
GA3 O5 NB4 0.0 1_555 . 1_555 N
GA3 O5 NB4 137.5(4) 1_555 . 5_555 N
GA3 O5 NB4 137.5(4) 5_555 . 1_555 N
GA3 O5 NB4 0.0 5_555 . 5_555 N
NB4 O5 NB4 137.5(4) 1_555 . 5_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CA1 GA3 3.23485(8) . 1_555 N
CA1 GA3 3.23485(8) . 4_555 N
CA1 GA3 3.23485(8) . 5_555 N
CA1 GA3 3.23485(8) . 6_555 N
CA1 GA3 3.23485(8) . 7_555 N
CA1 GA3 3.23485(8) . 8_555 N
CA1 GA3 3.23485(8) . 9_555 N
CA1 GA3 3.23485(8) . -1_555 N
CA1 NB4 3.23485(8) . 1_555 N
CA1 NB4 3.23485(8) . 4_555 N
CA1 NB4 3.23485(8) . 5_555 N
CA1 NB4 3.23485(8) . 6_555 N
CA1 NB4 3.23485(8) . 7_555 N
CA1 NB4 3.23485(8) . 8_555 N
CA1 NB4 3.23485(8) . 9_555 N
CA1 NB4 3.23485(8) . -1_555 N
CA1 O5 2.605(9) . 1_555 N
CA1 O5 2.605(9) . 2_555 N
CA1 O5 2.605(9) . 3_555 N
CA1 O5 2.605(9) . 4_555 N
CA1 O5 2.605(9) . 5_555 N
CA1 O5 2.605(9) . 6_555 N
CA1 O5 2.605(9) . 7_555 N
CA1 O5 2.605(9) . 8_555 N
CA1 O5 2.605(9) . 12_555 N
CA1 O5 2.605(9) . -4_555 N
CA1 O5 2.605(9) . -5_555 N
CA1 O5 2.605(9) . -6_555 N
CU2 O5 1.933(7) . 102_455 N
CU2 O5 1.933(7) . 105_555 N
CU2 O5 1.933(7) . 107_555 N
CU2 O5 1.933(7) . -105_455 N
GA3 CA1 3.23485(8) . 1_555 N
GA3 CA1 3.23485(8) . 101_555 N
GA3 O5 2.0036(24) . 1_555 N
GA3 O5 2.0036(24) . 2_555 N
GA3 O5 2.0036(24) . 3_555 N
GA3 O5 2.0036(24) . 107_555 N
GA3 O5 2.0036(24) . 108_555 N
GA3 O5 2.0036(24) . 112_555 N
NB4 CA1 3.23485(8) . 1_555 N
NB4 CA1 3.23485(8) . 101_555 N
NB4 O5 2.0036(24) . 1_555 N
NB4 O5 2.0036(24) . 2_555 N
NB4 O5 2.0036(24) . 3_555 N
NB4 O5 2.0036(24) . 107_555 N
NB4 O5 2.0036(24) . 108_555 N
NB4 O5 2.0036(24) . 112_555 N
O5 CA1 2.605(9) . 1_555 N
O5 CU2 1.933(7) . 103_445 N
O5 GA3 2.0036(24) . 1_555 N
O5 GA3 2.0036(24) . 5_555 N
O5 NB4 2.0036(24) . 1_555 N
O5 NB4 2.0036(24) . 5_555 N
