#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201631.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_7201631
loop_
_publ_author_name
'Ye, Junwei'
'Liu, Yu'
'Zhao, Yunfeng'
'Mu, Xiaoyue'
'Zhang, Ping'
'Wang, Yue'
_publ_section_title
;
 Porous lanthanide--copper coordination frameworks exhibiting
 reversible single-crystal-to-single-crystal transformation based on
 variable coordination number and geometry
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              598
_journal_paper_doi               10.1039/b712280b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C24 H18 Cu La N3 O22'
_chemical_formula_weight         902.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.07(3)
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                103.88(3)
_cell_formula_units_Z            2
_cell_length_a                   10.845(2)
_cell_length_b                   12.041(2)
_cell_length_c                   13.634(3)
_cell_measurement_reflns_used    13670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     1483.4(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999) and SHELXP97'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'Omega scan'
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14644
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.6675
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995) Progrom for Absorption Correcttion.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+2.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                6330
_reflns_number_total             6724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712280b.txt
_cod_data_source_block           La-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1483.5(5)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7201631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.338347(15) 0.775158(13) 0.148261(12) 0.01345(6) Uani 1 1 d . . .
Cu1 Cu 0.5000 1.0000 0.5000 0.01647(10) Uani 1 2 d S . .
Cu2 Cu -0.5000 0.5000 0.0000 0.02037(11) Uani 1 2 d S . .
O1 O 0.5542(2) 1.1292(2) 0.44585(18) 0.0248(4) Uani 1 1 d . . .
O2 O 0.5011(2) 0.99505(19) 0.26977(19) 0.0253(4) Uani 1 1 d . . .
O3 O 0.6291(3) 1.1713(2) 0.0136(2) 0.0355(6) Uani 1 1 d . . .
O4 O 0.6819(3) 1.3726(2) 0.05711(19) 0.0302(5) Uani 1 1 d . . .
O5 O 0.6291(3) 1.6307(2) 0.3904(3) 0.0480(7) Uani 1 1 d . . .
O6 O 0.6606(5) 1.5769(3) 0.5289(3) 0.0719(12) Uani 1 1 d . . .
O7 O 0.3106(2) 0.9930(2) 0.43955(19) 0.0269(5) Uani 1 1 d . . .
O8 O 0.2085(2) 0.8297(2) 0.2686(2) 0.0273(5) Uani 1 1 d . . .
O9 O -0.3239(2) 0.6393(2) 0.1212(2) 0.0278(5) Uani 1 1 d . . .
O10 O -0.4320(2) 0.7649(2) 0.1750(2) 0.0308(5) Uani 1 1 d . . .
O11 O -0.1561(3) 1.1895(2) 0.4654(3) 0.0448(7) Uani 1 1 d . . .
O12 O 0.0664(3) 1.2685(3) 0.5294(3) 0.0720(12) Uani 1 1 d . . .
O13 O 0.2780(3) 0.5516(2) 0.1261(2) 0.0283(5) Uani 1 1 d . . .
O14 O 0.4351(2) 0.4665(2) 0.1054(2) 0.0272(5) Uani 1 1 d . . .
O15 O 0.3061(3) 0.0240(2) 0.0055(2) 0.0441(7) Uani 1 1 d . . .
O16 O 0.2168(3) -0.0584(2) 0.1050(2) 0.0372(6) Uani 1 1 d . . .
O17 O -0.0893(3) 0.1591(3) 0.2287(4) 0.0626(10) Uani 1 1 d . . .
O18 O -0.0105(5) 0.3596(4) 0.2924(5) 0.0891(15) Uani 1 1 d . . .
O19 O 0.0786(2) 0.6589(2) 0.0234(2) 0.0326(5) Uani 1 1 d . . .
O20 O 0.4518(3) 0.7719(3) 0.3450(2) 0.0344(5) Uani 1 1 d . . .
O21 O 0.0443(3) 0.4440(2) 0.8535(2) 0.0399(6) Uani 1 1 d . . .
O22 O 0.8261(5) 0.3770(3) 0.6400(3) 0.0663(10) Uani 1 1 d . . .
N1 N 0.6409(3) 1.5554(3) 0.4317(3) 0.0335(6) Uani 1 1 d . . .
N2 N -0.0458(3) 1.1816(3) 0.4685(2) 0.0294(6) Uani 1 1 d . . .
N3 N -0.0086(4) 0.2585(3) 0.2430(3) 0.0435(8) Uani 1 1 d . . .
C1 C 0.5813(3) 1.2134(3) 0.3165(2) 0.0181(5) Uani 1 1 d . . .
C2 C 0.6022(3) 1.1982(3) 0.2186(2) 0.0195(5) Uani 1 1 d . . .
H2 H 0.5923 1.1191 0.1707 0.023 Uiso 1 1 calc R . .
C3 C 0.6378(3) 1.3000(3) 0.1911(2) 0.0198(5) Uani 1 1 d . . .
C4 C 0.6532(3) 1.4193(3) 0.2622(2) 0.0204(5) Uani 1 1 d . . .
H4 H 0.6772 1.4882 0.2451 0.025 Uiso 1 1 calc R . .
C5 C 0.6315(3) 1.4315(3) 0.3586(3) 0.0225(6) Uani 1 1 d . . .
C6 C 0.5959(3) 1.3316(3) 0.3875(2) 0.0223(6) Uani 1 1 d . . .
H6 H 0.5820 1.3435 0.4533 0.027 Uiso 1 1 calc R . .
C7 C 0.5416(3) 1.1037(3) 0.3456(2) 0.0172(5) Uani 1 1 d . . .
C8 C 0.6520(3) 1.2811(3) 0.0819(2) 0.0205(5) Uani 1 1 d . . .
C9 C 0.0707(3) 0.9331(3) 0.3343(2) 0.0176(5) Uani 1 1 d . . .
C10 C -0.0587(3) 0.8356(3) 0.2587(2) 0.0187(5) Uani 1 1 d . . .
H10 H -0.0618 0.7604 0.2097 0.022 Uiso 1 1 calc R . .
C11 C -0.1837(3) 0.8492(3) 0.2555(2) 0.0197(5) Uani 1 1 d . . .
C12 C -0.1800(3) 0.9627(3) 0.3248(3) 0.0205(5) Uani 1 1 d . . .
H12 H -0.2625 0.9737 0.3232 0.025 Uiso 1 1 calc R . .
C13 C -0.0500(3) 1.0597(3) 0.3966(3) 0.0208(6) Uani 1 1 d . . .
C14 C 0.0754(3) 1.0482(3) 0.4046(2) 0.0205(5) Uani 1 1 d . . .
H14 H 0.1607 1.1149 0.4551 0.025 Uiso 1 1 calc R . .
C15 C 0.2073(3) 0.9158(3) 0.3464(3) 0.0193(5) Uani 1 1 d . . .
C16 C -0.3245(3) 0.7431(3) 0.1779(2) 0.0197(5) Uani 1 1 d . . .
C17 C 0.2549(3) 0.3556(3) 0.1365(3) 0.0207(5) Uani 1 1 d . . .
C18 C 0.2781(3) 0.2446(3) 0.0971(3) 0.0239(6) Uani 1 1 d . . .
H18 H 0.3387 0.2407 0.0621 0.029 Uiso 1 1 calc R . .
C19 C 0.2109(3) 0.1398(3) 0.1098(3) 0.0260(6) Uani 1 1 d . . .
C20 C 0.1183(3) 0.1429(3) 0.1593(3) 0.0298(7) Uani 1 1 d . . .
H20 H 0.0732 0.0729 0.1680 0.036 Uiso 1 1 calc R . .
C21 C 0.0943(3) 0.2539(3) 0.1957(3) 0.0285(7) Uani 1 1 d . . .
C22 C 0.1617(3) 0.3602(3) 0.1862(3) 0.0257(6) Uani 1 1 d . . .
H22 H 0.1450 0.4336 0.2127 0.031 Uiso 1 1 calc R . .
C23 C 0.3276(3) 0.4687(3) 0.1219(2) 0.0197(5) Uani 1 1 d . . .
C24 C 0.2431(4) 0.0237(3) 0.0729(3) 0.0281(7) Uani 1 1 d . . .
H15A H 0.3229 -0.0465 -0.0139 0.034 Uiso 1 1 d . . .
H19A H 0.0626 0.5938 -0.0378 0.034 Uiso 1 1 d . . .
H19B H 0.0266 0.6439 0.0588 0.034 Uiso 1 1 d . . .
H20A H 0.5209 0.7537 0.3378 0.034 Uiso 1 1 d . . .
H20B H 0.3789 0.7190 0.3399 0.034 Uiso 1 1 d . . .
H21A H -0.0110 0.4158 0.7790 0.034 Uiso 1 1 d . . .
H22A H 0.8751 0.4418 0.6341 0.034 Uiso 1 1 d . . .
H21B H 0.1184 0.4638 0.8503 0.034 Uiso 1 1 d . . .
H22B H 0.8464 0.3142 0.5789 0.034 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O10 La1 O2 76.77(8) 1_655 . ?
O10 La1 O13 82.55(8) 1_655 . ?
O2 La1 O13 145.57(8) . . ?
O10 La1 O19 143.34(8) 1_655 . ?
O2 La1 O19 137.13(8) . . ?
O13 La1 O19 72.47(9) . . ?
O10 La1 O8 138.23(8) 1_655 . ?
O2 La1 O8 83.31(8) . . ?
O13 La1 O8 94.60(8) . . ?
O19 La1 O8 71.62(8) . . ?
O10 La1 O20 72.32(9) 1_655 . ?
O2 La1 O20 77.42(9) . . ?
O13 La1 O20 70.15(9) . . ?
O19 La1 O20 120.88(9) . . ?
O8 La1 O20 67.66(8) . . ?
O10 La1 O3 79.06(9) 1_655 2_675 ?
O2 La1 O3 83.43(9) . 2_675 ?
O13 La1 O3 119.40(8) . 2_675 ?
O19 La1 O3 90.12(9) . 2_675 ?
O8 La1 O3 134.81(8) . 2_675 ?
O20 La1 O3 148.44(9) . 2_675 ?
O10 La1 O4 71.70(9) 1_655 2_675 ?
O2 La1 O4 126.01(8) . 2_675 ?
O13 La1 O4 70.79(8) . 2_675 ?
O19 La1 O4 74.91(9) . 2_675 ?
O8 La1 O4 146.22(8) . 2_675 ?
O20 La1 O4 129.28(8) . 2_675 ?
O3 La1 O4 48.61(7) 2_675 2_675 ?
O10 La1 O16 133.21(8) 1_655 1_565 ?
O2 La1 O16 68.43(8) . 1_565 ?
O13 La1 O16 142.00(8) . 1_565 ?
O19 La1 O16 70.04(8) . 1_565 ?
O8 La1 O16 67.89(8) . 1_565 ?
O20 La1 O16 126.00(9) . 1_565 ?
O3 La1 O16 67.05(8) 2_675 1_565 ?
O4 La1 O16 104.69(8) 2_675 1_565 ?
O10 La1 C8 73.75(9) 1_655 2_675 ?
O2 La1 C8 105.00(8) . 2_675 ?
O13 La1 C8 95.05(8) . 2_675 ?
O19 La1 C8 82.03(9) . 2_675 ?
O8 La1 C8 147.63(8) . 2_675 ?
O20 La1 C8 144.37(8) . 2_675 ?
O3 La1 C8 24.35(8) 2_675 2_675 ?
O4 La1 C8 24.26(7) 2_675 2_675 ?
O16 La1 C8 85.87(8) 1_565 2_675 ?
O7 Cu1 O7 180.000(1) . 2_676 ?
O7 Cu1 O1 88.59(10) . . ?
O7 Cu1 O1 91.41(10) 2_676 . ?
O7 Cu1 O1 91.41(10) . 2_676 ?
O7 Cu1 O1 88.59(10) 2_676 2_676 ?
O1 Cu1 O1 180.000(1) . 2_676 ?
O14 Cu2 O14 180.00(15) 1_455 2_565 ?
O14 Cu2 O9 93.51(10) 1_455 . ?
O14 Cu2 O9 86.49(10) 2_565 . ?
O14 Cu2 O9 86.49(10) 1_455 2_465 ?
O14 Cu2 O9 93.51(10) 2_565 2_465 ?
O9 Cu2 O9 180.0 . 2_465 ?
C7 O1 Cu1 123.41(19) . . ?
C7 O2 La1 154.67(19) . . ?
C8 O3 La1 98.39(18) . 2_675 ?
C8 O4 La1 92.54(18) . 2_675 ?
C15 O7 Cu1 129.5(2) . . ?
C15 O8 La1 144.2(2) . . ?
C16 O9 Cu2 121.06(19) . . ?
C16 O10 La1 171.5(2) . 1_455 ?
C23 O13 La1 141.9(2) . . ?
C23 O14 Cu2 133.0(2) . 1_655 ?
C24 O15 H15A 108.7 . . ?
C24 O16 La1 135.0(2) . 1_545 ?
La1 O19 H19A 110.8 . . ?
La1 O19 H19B 115.6 . . ?
H19A O19 H19B 115.4 . . ?
La1 O20 H20A 98.1 . . ?
La1 O20 H20B 97.5 . . ?
H20A O20 H20B 123.6 . . ?
H21A O21 H21B 97.4 . . ?
H22A O22 H22B 91.2 . . ?
O6 N1 O5 123.6(3) . . ?
O6 N1 C5 118.3(3) . . ?
O5 N1 C5 118.1(3) . . ?
O12 N2 O11 122.7(3) . . ?
O12 N2 C13 119.4(3) . . ?
O11 N2 C13 117.9(3) . . ?
O18 N3 O17 123.6(4) . . ?
O18 N3 C21 118.6(3) . . ?
O17 N3 C21 117.8(4) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C7 119.7(2) . . ?
C2 C1 C7 120.9(2) . . ?
C1 C2 C3 120.9(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C8 120.4(3) . . ?
C4 C3 C8 119.3(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 N1 118.3(3) . . ?
C6 C5 N1 118.5(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 125.2(3) . . ?
O2 C7 C1 118.1(2) . . ?
O1 C7 C1 116.7(2) . . ?
O4 C8 O3 120.5(3) . . ?
O4 C8 C3 120.0(3) . . ?
O3 C8 C3 119.5(3) . . ?
O4 C8 La1 63.20(16) . 2_675 ?
O3 C8 La1 57.26(15) . 2_675 ?
C3 C8 La1 175.8(2) . 2_675 ?
C10 C9 C14 119.7(2) . . ?
C10 C9 C15 121.5(2) . . ?
C14 C9 C15 118.8(3) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 C16 118.5(2) . . ?
C10 C11 C16 121.8(3) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 123.5(3) . . ?
C14 C13 N2 118.1(3) . . ?
C12 C13 N2 118.4(3) . . ?
C13 C14 C9 117.9(3) . . ?
C13 C14 H14 121.1 . . ?
C9 C14 H14 121.1 . . ?
O8 C15 O7 126.6(3) . . ?
O8 C15 C9 119.5(3) . . ?
O7 C15 C9 113.9(3) . . ?
O10 C16 O9 125.2(3) . . ?
O10 C16 C11 117.9(3) . . ?
O9 C16 C11 116.9(2) . . ?
C22 C17 C18 119.7(3) . . ?
C22 C17 C23 120.3(3) . . ?
C18 C17 C23 119.9(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 C24 119.7(3) . . ?
C18 C19 C24 119.5(3) . . ?
C19 C20 C21 118.0(3) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 N3 118.0(3) . . ?
C20 C21 N3 119.5(3) . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
O13 C23 O14 127.0(3) . . ?
O13 C23 C17 118.9(3) . . ?
O14 C23 C17 114.1(2) . . ?
O16 C24 O15 124.7(3) . . ?
O16 C24 C19 123.1(3) . . ?
O15 C24 C19 112.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O10 2.437(2) 1_655 ?
La1 O2 2.454(3) . ?
La1 O13 2.508(2) . ?
La1 O19 2.516(3) . ?
La1 O8 2.524(2) . ?
La1 O20 2.583(2) . ?
La1 O3 2.585(2) 2_675 ?
La1 O4 2.717(2) 2_675 ?
La1 O16 2.758(2) 1_565 ?
La1 C8 3.040(3) 2_675 ?
Cu1 O7 1.920(2) . ?
Cu1 O7 1.920(2) 2_676 ?
Cu1 O1 1.966(2) . ?
Cu1 O1 1.966(2) 2_676 ?
Cu2 O14 1.897(2) 1_455 ?
Cu2 O14 1.897(2) 2_565 ?
Cu2 O9 1.975(2) . ?
Cu2 O9 1.975(2) 2_465 ?
O1 C7 1.257(3) . ?
O2 C7 1.251(4) . ?
O3 C8 1.267(4) . ?
O3 La1 2.585(2) 2_675 ?
O4 C8 1.251(4) . ?
O4 La1 2.717(2) 2_675 ?
O5 N1 1.217(4) . ?
O6 N1 1.204(4) . ?
O7 C15 1.258(4) . ?
O8 C15 1.238(4) . ?
O9 C16 1.252(4) . ?
O10 C16 1.247(3) . ?
O10 La1 2.437(2) 1_455 ?
O11 N2 1.211(4) . ?
O12 N2 1.210(4) . ?
O13 C23 1.237(4) . ?
O14 C23 1.262(4) . ?
O14 Cu2 1.897(2) 1_655 ?
O15 C24 1.311(4) . ?
O15 H15A 0.8883 . ?
O16 C24 1.210(4) . ?
O16 La1 2.758(2) 1_545 ?
O17 N3 1.216(4) . ?
O18 N3 1.203(5) . ?
O19 H19A 0.8815 . ?
O19 H19B 0.8738 . ?
O20 H20A 0.8560 . ?
O20 H20B 0.8554 . ?
O21 H21A 0.8964 . ?
O21 H21B 0.8010 . ?
O22 H22A 0.8747 . ?
O22 H22B 1.0588 . ?
N1 C5 1.472(4) . ?
N2 C13 1.470(4) . ?
N3 C21 1.463(4) . ?
C1 C6 1.388(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.500(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C8 La1 3.040(3) 2_675 ?
C9 C10 1.391(4) . ?
C9 C14 1.398(4) . ?
C9 C15 1.510(4) . ?
C10 C11 1.392(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 C16 1.506(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C17 C22 1.389(4) . ?
C17 C18 1.393(4) . ?
C17 C23 1.507(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 C24 1.497(4) . ?
C20 C21 1.392(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O21 H21A O22 0.90 1.96 2.813(5) 159.4 1_455
O21 H21B O4 0.80 2.19 2.834(4) 137.1 2_676
O20 H20A O5 0.86 2.24 2.903(4) 133.8 1_545
O19 H19B O21 0.87 2.03 2.841(4) 153.5 2_566
O19 H19A O21 0.88 1.86 2.732(4) 168.7 1_554
O22 H22A O18 0.87 2.18 2.978(6) 151.0 2_666
O22 H22B O11 1.06 1.78 2.824(4) 168.4 1_645
O22 H22B N2 1.06 2.59 3.632(4) 166.6 1_645
C12 H12 O2 0.93 2.53 3.440(4) 166.2 1_455
C4 H4 O14 0.93 2.59 2.936(4) 102.3 1_565
C10 H10 O21 0.93 2.42 3.304(4) 159.1 2_566
O15 H15A O3 0.89 1.70 2.573(3) 164.9 2_665
O20 H20B O22 0.86 2.39 3.220(5) 164.1 2_666
O20 H20A O10 0.86 2.47 2.964(4) 117.6 1_655
O20 H20B O13 0.86 2.65 2.926(4) 100.6 .
