#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:51:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179458 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335557.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_4335557
loop_
_publ_author_name
'Olga Iasco'
'Ghenadie Novitchi'
'Erwann Jeanneau'
'Dominique Luneau'
_publ_section_title
;
 Lanthanide Triangles Sandwiched by Tetranuclear Copper Complexes Afford a
 Family of Hendecanuclear Heterometallic Complexes [LnIII3CuII8] (Ln =
 La-Lu): Synthesis and Magnetostructural Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8723
_journal_page_last               8731
_journal_paper_doi               10.1021/ic4009015
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H70 Cl6 Cu8 N6 O28 Pr3, 3(Cl)'
_chemical_formula_sum            'C54 H70 Cl9 Cu8 N6 O28 Pr3'
_chemical_formula_weight         2501.34
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.132(3)
_cell_length_b                   22.132(3)
_cell_length_c                   20.854(3)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.5883
_cell_measurement_theta_min      3.4175
_cell_volume                     8846(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7886
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         29.652
_diffrn_reflns_theta_min         3.424
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
_exptl_crystal_F_000             3665.988
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.56
_refine_ls_abs_structure_details 'Flack (1983), 110 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9451
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0008513
_refine_ls_shift/su_mean         0.0000403
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +56.57P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1783
_reflns_limit_h_max              14
_reflns_limit_h_min              -30
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                3270
_reflns_number_total             4548
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.70
_oxford_diffrn_Wilson_scale      15.16
_oxford_refine_ls_r_factor_ref   0.0919
_oxford_refine_ls_scale          3.80(8)
_oxford_reflns_number_all        4548
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            ic4009015_si_001_02.cif
_cod_data_source_block           '[Pr3Cu]-3'
_cod_original_sg_symbol_H-M      'R 3 2 '
_cod_database_code               4335557
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (6623,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  53,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE O   (   1,X'S) H   (  11,X'S) 
RIDE O   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
REM TOO MANY H ATOMS ON O   (   6), - 6 
RIDE O   (   6,X'S) H   (  62,X'S) H   (  63,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/3,y+2/3,z+2/3
x+2/3,y+1/3,z+1/3
-y,x-y,z
-y+1/3,x-y+2/3,z+2/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
-x+y+1/3,-x+2/3,z+2/3
-x+y+2/3,-x+1/3,z+1/3
y,x,-z
y+1/3,x+2/3,-z+2/3
y+2/3,x+1/3,-z+1/3
x-y,-y,-z
x-y+1/3,-y+2/3,-z+2/3
x-y+2/3,-y+1/3,-z+1/3
-x,-x+y,-z
-x+1/3,-x+y+2/3,-z+2/3
-x+2/3,-x+y+1/3,-z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8779(9) 0.2091(10) 0.7519(7) 0.0953 1.0000 Uani . .
C2 C 0.8012(9) 0.1545(8) 0.7531(5) 0.0800 1.0000 Uani . .
C3 C 0.7780(13) 0.0831(12) 0.7456(6) 0.1100 1.0000 Uani . .
C4 C 0.7078(14) 0.0296(10) 0.7457(7) 0.1123 1.0000 Uani . .
C5 C 0.6897(14) -0.0441(9) 0.7419(8) 0.1465 1.0000 Uani . .
C6 C 0.6632(9) 0.0528(6) 0.7512(5) 0.0781 1.0000 Uani . .
C7 C 0.6801(7) 0.1224(6) 0.7545(5) 0.0620 1.0000 Uani . .
C8 C 0.7507(7) 0.1737(7) 0.7595(5) 0.0672 1.0000 Uani . .
C9 C 0.6233(6) 0.1371(4) 0.7583(4) 0.0493 1.0000 Uani . .
N1 N 0.6285(4) 0.1972(3) 0.7581(3) 0.0386 1.0000 Uani . .
Cl1 Cl 0.54383(15) 0.2750(2) 0.62089(11) 0.0783 1.0000 Uani . .
Cl2 Cl 0.3333 -0.0594(4) 0.6667 0.2346 1.0000 Uani S T
O1 O 0.8970(5) 0.2446(7) 0.8119(4) 0.0989 1.0000 Uani . .
O2 O 0.7725(4) 0.2432(4) 0.7674(3) 0.0533 1.0000 Uani . .
O3 O 0.5675(3) 0.1983(4) 0.7644(3) 0.0530 1.0000 Uani . .
O4 O 0.4454(5) 0.0729(5) 0.7282(4) 0.0962 1.0000 Uani . .
O5 O 0.6667 0.3333 0.7189(4) 0.0365 1.0000 Uani S T
O6 O 0.666667(10) 0.333333(10) 0.5286(6) 0.1147 1.0000 Uani S T
Cu1 Cu 0.56937(5) 0.28453(6) 0.74330(4) 0.0391 1.0000 Uani . .
Cu2 Cu 0.6667 0.3333 0.62500(8) 0.0514 1.0000 Uani S T
Pr1 Pr 0.46795(3) 0.13461(3) 0.8333 0.0593 1.0000 Uani S T
H61 H 0.6165 0.0180 0.7495 0.0739 1.0000 Uiso R .
H52 H 0.7059 -0.0501 0.7012 0.1639 1.0000 Uiso R .
H53 H 0.7110 -0.0568 0.7752 0.1640 1.0000 Uiso R .
H51 H 0.6401 -0.0731 0.7442 0.1640 1.0000 Uiso R .
H31 H 0.8125 0.0710 0.7413 0.1070 1.0000 Uiso R .
H11 H 0.9233 0.2399 0.8364 0.1023 1.0000 Uiso R .
H6623 H 0.9057 0.1870 0.7439 0.0857 1.0000 Uiso R .
H12 H 0.8837 0.2404 0.7171 0.0860 1.0000 Uiso R .
H91 H 0.5783 0.0985 0.7612 0.0540 1.0000 Uiso R .
H63 H 0.6887 0.3676 0.5098 0.1151 0.3330 Uiso R .
H62 H 0.6532 0.2983 0.5024 0.1151 0.3330 Uiso R .
H41 H 0.4727 0.1002 0.7016 0.0959 1.0000 Uiso R .
H42 H 0.4128 0.0396 0.7095 0.0959 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pr -0.2180 2.8214 22.0440 2.7739 19.6697 0.2221 12.3856 16.7669 2.8243 143.6440
2.0583 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 O1 . 109.3(11) yes
C2 . C1 H6623 . 109.9 no
O1 . C1 H6623 . 109.9 no
C2 . C1 H12 . 106.1 no
O1 . C1 H12 . 111.5 no
H6623 . C1 H12 . 110.0 no
C1 . C2 C3 . 121.9(13) yes
C1 . C2 C8 . 120.8(12) yes
C3 . C2 C8 . 117.2(17) yes
C2 . C3 C4 . 125.1(15) yes
C2 . C3 H31 . 116.3 no
C4 . C3 H31 . 118.5 no
C3 . C4 C5 . 120.4(19) yes
C3 . C4 C6 . 113.4(14) yes
C5 . C4 C6 . 126(2) yes
C4 . C5 H52 . 106.8 no
C4 . C5 H53 . 112.6 no
H52 . C5 H53 . 109.1 no
C4 . C5 H51 . 109.1 no
H52 . C5 H51 . 109.6 no
H53 . C5 H51 . 109.5 no
C4 . C6 C7 . 126.4(16) yes
C4 . C6 H61 . 114.2 no
C7 . C6 H61 . 119.3 no
C6 . C7 C8 . 118.2(12) yes
C6 . C7 C9 . 117.9(12) yes
C8 . C7 C9 . 123.7(10) yes
C7 . C8 C2 . 119.2(13) yes
C7 . C8 O2 . 122.8(9) yes
C2 . C8 O2 . 118.0(13) yes
C7 . C9 Cu1 4_655 92.8(7) yes
C7 . C9 N1 . 126.7(10) yes
Cu1 4_655 C9 N1 . 34.1(5) yes
C7 . C9 H91 . 116.4 no
Cu1 4_655 C9 H91 . 150.7 no
N1 . C9 H91 . 116.9 no
C9 . N1 Cu1 4_655 124.4(7) yes
C9 . N1 O3 . 116.3(8) yes
Cu1 4_655 N1 O3 . 119.1(5) yes
C9 . N1 Cu1 . 151.3(7) yes
Cu1 4_655 N1 Cu1 . 82.4(2) yes
O3 . N1 Cu1 . 37.2(4) yes
Cu1 . Cl1 Cu2 . 77.03(8) yes
C1 . O1 Pr1 17_656 118.8(7) yes
C1 . O1 H11 . 120.8 no
Pr1 17_656 O1 H11 . 119.7 no
C8 . O2 Pr1 17_656 131.5(6) yes
C8 . O2 Cu1 4_655 123.1(7) yes
Pr1 17_656 O2 Cu1 4_655 103.7(3) yes
N1 . O3 Cu1 . 117.4(5) yes
N1 . O3 Pr1 . 131.9(5) yes
Cu1 . O3 Pr1 . 106.0(3) yes
Pr1 . O4 H41 . 108.6 no
Pr1 . O4 H42 . 138.3 no
H41 . O4 H42 . 109.3 no
Cu1 4_655 O5 Cu1 7_665 113.3(2) yes
Cu1 4_655 O5 Cu1 . 113.3(2) yes
Cu1 7_665 O5 Cu1 . 113.3(2) yes
Cu1 4_655 O5 Cu2 . 105.3(2) yes
Cu1 7_665 O5 Cu2 . 105.3(3) yes
Cu1 . O5 Cu2 . 105.3(3) yes
H62 4_655 O6 H62 7_665 84.8 no
H62 4_655 O6 H63 4_655 108.9 no
H62 7_665 O6 H63 4_655 35.9 no
H62 4_655 O6 H63 7_665 62.1 no
H62 7_665 O6 H63 7_665 108.9 no
H63 4_655 O6 H63 7_665 96.6 no
H62 4_655 O6 Cu2 . 128.8 no
H62 7_665 O6 Cu2 . 128.8 no
H63 4_655 O6 Cu2 . 120.5 no
H63 7_665 O6 Cu2 . 120.5 no
H62 4_655 O6 H63 . 35.9 no
H62 7_665 O6 H63 . 62.1 no
H63 4_655 O6 H63 . 96.6 no
H63 7_665 O6 H63 . 96.6 no
Cu2 . O6 H63 . 120.5 no
H62 4_655 O6 H62 . 84.8 no
H62 7_665 O6 H62 . 84.8 no
H63 4_655 O6 H62 . 62.1 no
H63 7_665 O6 H62 . 35.9 no
Cu2 . O6 H62 . 128.8 no
H63 . O6 H62 . 108.9 no
Cu1 7_665 Cu1 Cu1 4_655 60.000(13) yes
Cu1 7_665 Cu1 Cl1 . 98.56(8) yes
Cu1 4_655 Cu1 Cl1 . 100.19(7) yes
Cu1 7_665 Cu1 O2 7_665 151.2(2) yes
Cu1 4_655 Cu1 O2 7_665 142.3(2) yes
Cl1 . Cu1 O2 7_665 94.17(19) yes
Cu1 7_665 Cu1 N1 7_665 60.7(2) yes
Cu1 4_655 Cu1 N1 7_665 119.9(2) yes
Cl1 . Cu1 N1 7_665 97.2(2) yes
O2 7_665 Cu1 N1 7_665 92.2(3) yes
Cu1 7_665 Cu1 O3 . 120.30(19) yes
Cu1 4_655 Cu1 O3 . 62.03(19) yes
Cl1 . Cu1 O3 . 104.3(2) yes
O2 7_665 Cu1 O3 . 80.7(3) yes
N1 7_665 Cu1 O3 . 157.8(3) yes
Cu1 7_665 Cu1 O5 . 33.34(10) yes
Cu1 4_655 Cu1 O5 . 33.34(10) yes
Cl1 . Cu1 O5 . 85.6(3) yes
O2 7_665 Cu1 O5 . 175.1(2) yes
N1 7_665 Cu1 O5 . 92.7(2) yes
Cu1 7_665 Cu1 N1 . 96.42(15) yes
Cu1 4_655 Cu1 N1 . 36.91(15) yes
Cl1 . Cu1 N1 . 101.92(17) yes
O2 7_665 Cu1 N1 . 106.1(3) yes
N1 7_665 Cu1 N1 . 152.3(3) yes
Cu1 7_665 Cu1 C9 7_665 81.8(2) yes
Cu1 4_655 Cu1 C9 7_665 141.3(2) yes
Cl1 . Cu1 C9 7_665 90.6(2) yes
O2 7_665 Cu1 C9 7_665 72.3(3) yes
N1 7_665 Cu1 C9 7_665 21.4(3) yes
Cu1 7_665 Cu1 Cu2 . 58.52(2) yes
Cu1 4_655 Cu1 Cu2 . 58.52(2) yes
Cl1 . Cu1 Cu2 . 47.96(7) yes
O2 7_665 Cu1 Cu2 . 141.72(19) yes
N1 7_665 Cu1 Cu2 . 97.4(2) yes
Cu1 7_665 Cu1 Pr1 . 143.06(2) yes
Cu1 4_655 Cu1 Pr1 . 99.77(4) yes
Cl1 . Cu1 Pr1 . 116.22(9) yes
O2 7_665 Cu1 Pr1 . 43.1(2) yes
N1 7_665 Cu1 Pr1 . 122.3(2) yes
O3 . Cu1 O5 . 94.6(2) yes
O3 . Cu1 N1 . 25.3(2) yes
O5 . Cu1 N1 . 69.23(16) yes
O3 . Cu1 C9 7_665 150.1(3) yes
O5 . Cu1 C9 7_665 112.6(2) yes
N1 . Cu1 C9 7_665 167.4(2) yes
O3 . Cu1 Cu2 . 101.2(2) yes
O5 . Cu1 Cu2 . 37.6(2) yes
N1 . Cu1 Cu2 . 81.19(14) yes
C9 7_665 Cu1 Cu2 . 108.0(2) yes
O3 . Cu1 Pr1 . 41.67(19) yes
O5 . Cu1 Pr1 . 132.98(13) yes
N1 . Cu1 Pr1 . 65.80(15) yes
C9 7_665 Cu1 Pr1 . 108.5(2) yes
Cu2 . Cu1 Pr1 . 140.13(4) yes
Cu1 . Cu2 Cu1 4_655 62.96(4) yes
Cu1 . Cu2 Cu1 7_665 62.96(4) yes
Cu1 4_655 Cu2 Cu1 7_665 62.96(4) yes
Cu1 . Cu2 Cl1 . 55.02(6) yes
Cu1 4_655 Cu2 Cl1 . 110.26(9) yes
Cu1 7_665 Cu2 Cl1 . 108.30(9) yes
Cu1 . Cu2 Cl1 4_655 108.30(9) yes
Cu1 4_655 Cu2 Cl1 4_655 55.02(6) yes
Cu1 7_665 Cu2 Cl1 4_655 110.26(9) yes
Cl1 . Cu2 Cl1 4_655 119.869(10) yes
Cu1 . Cu2 Cl1 7_665 110.26(9) yes
Cu1 4_655 Cu2 Cl1 7_665 108.30(9) yes
Cu1 7_665 Cu2 Cl1 7_665 55.02(6) yes
Cl1 . Cu2 Cl1 7_665 119.869(10) yes
Cl1 4_655 Cu2 Cl1 7_665 119.869(15) yes
Cu1 . Cu2 O6 . 142.91(3) yes
Cu1 4_655 Cu2 O6 . 142.91(3) yes
Cu1 7_665 Cu2 O6 . 142.91(3) yes
Cl1 . Cu2 O6 . 87.92(7) yes
Cl1 4_655 Cu2 O6 . 87.92(7) yes
Cu1 . Cu2 O5 . 37.09(3) yes
Cu1 4_655 Cu2 O5 . 37.09(3) yes
Cu1 7_665 Cu2 O5 . 37.09(3) yes
Cl1 . Cu2 O5 . 92.08(7) yes
Cl1 4_655 Cu2 O5 . 92.08(7) yes
Cl1 7_665 Cu2 O6 . 87.92(7) yes
Cl1 7_665 Cu2 O5 . 92.08(7) yes
O6 . Cu2 O5 . 179.994 yes
Cu1 11_546 Pr1 Cu1 . 73.98(3) yes
Cu1 11_546 Pr1 O4 11_546 84.6(2) yes
Cu1 . Pr1 O4 11_546 133.7(3) yes
Cu1 11_546 Pr1 O4 . 133.7(3) yes
Cu1 . Pr1 O4 . 84.6(2) yes
O4 11_546 Pr1 O4 . 136.2(4) yes
Cu1 11_546 Pr1 O2 17_656 33.24(14) yes
Cu1 . Pr1 O2 17_656 98.39(15) yes
O4 11_546 Pr1 O2 17_656 83.2(3) yes
O4 . Pr1 O2 17_656 116.2(3) yes
Cu1 11_546 Pr1 O2 7_665 98.39(15) yes
Cu1 . Pr1 O2 7_665 33.24(14) yes
O4 11_546 Pr1 O2 7_665 116.2(3) yes
O4 . Pr1 O2 7_665 83.2(3) yes
O2 17_656 Pr1 O2 7_665 128.8(3) yes
Cu1 11_546 Pr1 O1 7_665 146.9(2) yes
Cu1 . Pr1 O1 7_665 105.4(2) yes
O4 11_546 Pr1 O1 7_665 72.1(3) yes
O4 . Pr1 O1 7_665 77.9(4) yes
O2 17_656 Pr1 O1 7_665 153.5(3) yes
Cu1 11_546 Pr1 O1 17_656 105.4(2) yes
Cu1 . Pr1 O1 17_656 146.9(2) yes
O4 11_546 Pr1 O1 17_656 77.9(4) yes
O4 . Pr1 O1 17_656 72.1(3) yes
O2 17_656 Pr1 O1 17_656 72.7(3) yes
Cu1 11_546 Pr1 O3 11_546 32.34(16) yes
Cu1 . Pr1 O3 11_546 69.30(17) yes
O4 11_546 Pr1 O3 11_546 70.8(3) yes
O4 . Pr1 O3 11_546 152.8(3) yes
O2 17_656 Pr1 O3 11_546 62.7(2) yes
Cu1 11_546 Pr1 O3 . 69.30(17) yes
Cu1 . Pr1 O3 . 32.34(16) yes
O4 11_546 Pr1 O3 . 152.8(3) yes
O4 . Pr1 O3 . 70.8(3) yes
O2 17_656 Pr1 O3 . 79.0(2) yes
O2 7_665 Pr1 O1 7_665 72.7(3) yes
O2 7_665 Pr1 O1 17_656 153.5(3) yes
O1 7_665 Pr1 O1 17_656 92.5(5) yes
O2 7_665 Pr1 O3 11_546 79.0(2) yes
O1 7_665 Pr1 O3 11_546 115.4(3) yes
O1 17_656 Pr1 O3 11_546 127.4(3) yes
O2 7_665 Pr1 O3 . 62.7(2) yes
O1 7_665 Pr1 O3 . 127.4(3) yes
O1 17_656 Pr1 O3 . 115.4(3) yes
O3 11_546 Pr1 O3 . 82.8(3) yes
H62 4_655 H63 O6 . 82.6 no
H63 7_665 H62 O6 . 61.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.51(2) yes
C1 O1 . 1.424(19) yes
C1 H6623 . 0.971 no
C1 H12 . 0.966 no
C2 C3 . 1.41(2) yes
C2 C8 . 1.386(15) yes
C3 C4 . 1.41(3) yes
C3 H31 . 0.931 no
C4 C5 . 1.47(2) yes
C4 C6 . 1.33(2) yes
C5 H52 . 0.956 no
C5 H53 . 0.957 no
C5 H51 . 0.956 no
C6 C7 . 1.393(15) yes
C6 H61 . 0.932 no
C7 C8 . 1.403(18) yes
C7 C9 . 1.449(16) yes
C8 O2 . 1.373(15) yes
C9 Cu1 4_655 2.877(9) yes
C9 N1 . 1.275(11) yes
C9 H91 . 0.936 no
N1 Cu1 4_655 1.957(7) yes
N1 O3 . 1.370(9) yes
N1 Cu1 . 2.842(7) yes
Cl1 Cu1 . 2.600(2) yes
Cl1 Cu2 . 2.357(3) yes
O1 Pr1 17_656 2.434(10) yes
O1 H11 . 0.820 no
O2 Pr1 17_656 2.448(7) yes
O2 Cu1 4_655 1.965(6) yes
O3 Cu1 . 1.938(7) yes
O3 Pr1 . 2.408(6) yes
O4 Pr1 . 2.498(8) yes
O4 H41 . 0.821 no
O4 H42 . 0.828 no
O5 Cu1 4_655 1.933(3) yes
O5 Cu1 7_665 1.933(3) yes
O5 Cu1 . 1.933(3) yes
O5 Cu2 . 1.957(9) yes
O6 H62 4_655 0.870 no
O6 H62 7_665 0.870 no
O6 H63 4_655 0.771 no
O6 H63 7_665 0.771 no
O6 Cu2 . 2.010(14) yes
O6 H63 . 0.771 no
O6 H62 . 0.870 no
Cu1 Cu1 7_665 3.2302(16) yes
Cu1 Cu1 4_655 3.2302(17) yes
Cu1 Cu2 . 3.0927(17) yes
Cu1 Pr1 . 3.4821(12) yes
H63 H62 4_655 0.515 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 H12 O4 4_655 125.8(4) 0.966 2.593 3.25(2) yes
