#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506261.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_4506261
loop_
_publ_author_name
'Li, Xinfa'
'Huang, Yuanbiao'
'Cao, Rong'
_publ_section_title
;
 Three-Dimensional Pillared-Layer 3d-4f Heterometallic Coordination
 Polymers With or Without Halides
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3549
_journal_paper_doi               10.1021/cg300362d
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C33 H23 Br Cu2 La2 N4 O16, H4 O2'
_chemical_formula_sum            'C33 H27 Br Cu2 La2 N4 O18'
_chemical_formula_weight         1252.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.784(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2400(7)
_cell_length_b                   31.4564(11)
_cell_length_c                   16.8503(8)
_cell_measurement_reflns_used    4454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0632
_cell_measurement_theta_min      2.2511
_cell_volume                     7692.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18142
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    4.391
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.5056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49. 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow to green'
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0379
_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)+(0.0470P)²+26.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5421
_reflns_number_total             8114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300362d_si_002.cif
_cod_data_source_block           I-B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7691.9(6)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.14140(2) 0.238368(11) 0.63512(2) 0.01303(10) Uani 1 1 d .
La2 La 0.35333(2) 0.266674(11) 0.85787(2) 0.01320(10) Uani 1 1 d .
Br1 Br 0.32501(7) 0.00691(3) 1.13155(6) 0.0551(3) Uani 1 1 d .
Cu1 Cu 0.17460(9) 0.01485(3) 1.02015(7) 0.0534(3) Uani 1 1 d .
Cu2 Cu 0.34924(8) 0.00367(3) 0.97882(8) 0.0512(3) Uani 1 1 d .
O1 O 0.3163(3) 0.22458(13) 0.7266(3) 0.0188(10) Uani 1 1 d .
O2 O 0.2659(3) 0.18108(15) 0.6205(3) 0.0256(11) Uani 1 1 d .
O3 O 0.4968(3) 0.26093(14) 0.8149(3) 0.0214(10) Uani 1 1 d .
O4 O 0.1820(3) 0.28129(13) 0.7649(3) 0.0183(10) Uani 1 1 d .
O5 O 0.2341(3) 0.32483(15) 0.8701(3) 0.0284(12) Uani 1 1 d .
O6 O 0.0013(3) 0.24681(14) 0.6841(3) 0.0214(10) Uani 1 1 d .
O7 O 0.1566(3) 0.18094(14) 0.7466(3) 0.0240(11) Uani 1 1 d .
O8 O 0.2404(3) 0.20931(14) 0.8684(3) 0.0248(11) Uani 1 1 d .
O9 O 0.2533(3) 0.29596(14) 0.6186(3) 0.0232(11) Uani 1 1 d .
O10 O 0.3373(3) 0.32324(14) 0.7418(3) 0.0223(11) Uani 1 1 d .
O11 O 0.4572(3) 0.21093(15) 0.9363(3) 0.0298(12) Uani 1 1 d .
O12 O 0.5512(3) 0.19887(14) 1.0630(3) 0.0310(12) Uani 1 1 d .
O13 O 0.0262(3) 0.18788(13) 0.5607(3) 0.0227(11) Uani 1 1 d .
O14 O -0.0529(3) 0.17353(14) 0.4292(3) 0.0292(12) Uani 1 1 d .
O15 O 0.1438(3) 0.23675(16) 0.4817(3) 0.0301(12) Uani 1 1 d .
H15C H 0.0909 0.2320 0.4474 0.045 Uiso 1 1 d R
H15B H 0.1827 0.2191 0.4743 0.045 Uiso 1 1 d R
O16 O 0.3484(3) 0.26139(15) 1.0134(3) 0.0276(12) Uani 1 1 d .
H16C H 0.3105 0.2788 1.0233 0.041 Uiso 1 1 d R
H16B H 0.4013 0.2646 1.0489 0.041 Uiso 1 1 d R
N1 N 0.1658(5) 0.06642(19) 0.9563(4) 0.0390(17) Uani 1 1 d .
N2 N 0.2032(5) 0.45039(18) 0.5677(4) 0.0362(16) Uani 1 1 d .
N3 N 0.4114(4) 0.05673(19) 0.9763(4) 0.0357(16) Uani 1 1 d .
N4 N 0.1070(5) 0.03680(19) 0.5232(4) 0.0418(18) Uani 1 1 d .
C1 C 0.3275(4) 0.19333(19) 0.6831(4) 0.0158(14) Uani 1 1 d .
C2 C 0.5000 0.2427(3) 0.7500 0.017(2) Uani 1 2 d S
C3 C 0.5000 0.1939(3) 0.7500 0.0146(19) Uani 1 2 d S
C4 C 0.4187(4) 0.1709(2) 0.7139(4) 0.0169(14) Uani 1 1 d .
C5 C 0.4191(4) 0.1269(2) 0.7109(4) 0.0223(15) Uani 1 1 d .
H5A H 0.3657 0.1122 0.6829 0.027 Uiso 1 1 calc R
C6 C 0.5000 0.1049(3) 0.7500 0.026(2) Uani 1 2 d S
H6A H 0.5000 0.0754 0.7500 0.031 Uiso 1 2 calc SR
C7 C 0.1715(4) 0.31290(19) 0.8076(4) 0.0139(13) Uani 1 1 d .
C8 C 0.0000 0.2645(3) 0.7500 0.0158(19) Uani 1 2 d S
C9 C 0.0000 0.3131(3) 0.7500 0.018(2) Uani 1 2 d S
C10 C 0.0818(4) 0.33608(19) 0.7792(4) 0.0165(14) Uani 1 1 d .
C11 C 0.0816(4) 0.3801(2) 0.7815(4) 0.0196(15) Uani 1 1 d .
H11A H 0.1365 0.3948 0.8043 0.023 Uiso 1 1 calc R
C12 C 0.0000 0.4021(3) 0.7500 0.023(2) Uani 1 2 d S
H12A H 0.0000 0.4317 0.7500 0.028 Uiso 1 2 calc SR
C13 C 0.1915(4) 0.1808(2) 0.8237(4) 0.0194(15) Uani 1 1 d .
C14 C 0.1771(5) 0.1412(2) 0.8694(4) 0.0230(16) Uani 1 1 d .
C15 C 0.2168(5) 0.1385(2) 0.9556(4) 0.0253(16) Uani 1 1 d .
H15A H 0.2487 0.1615 0.9857 0.030 Uiso 1 1 calc R
C16 C 0.2080(6) 0.1016(2) 0.9951(5) 0.0352(19) Uani 1 1 d .
H16A H 0.2330 0.1007 1.0528 0.042 Uiso 1 1 calc R
C17 C 0.1254(6) 0.0695(3) 0.8733(5) 0.046(2) Uani 1 1 d .
H17A H 0.0937 0.0461 0.8445 0.055 Uiso 1 1 calc R
C18 C 0.1295(6) 0.1061(2) 0.8298(5) 0.040(2) Uani 1 1 d .
H18A H 0.0997 0.1071 0.7728 0.047 Uiso 1 1 calc R
C19 C 0.2871(4) 0.32605(19) 0.6673(4) 0.0187(14) Uani 1 1 d .
C20 C 0.2624(4) 0.3703(2) 0.6319(4) 0.0216(15) Uani 1 1 d .
C21 C 0.2300(5) 0.3771(2) 0.5472(4) 0.0280(17) Uani 1 1 d .
H21A H 0.2266 0.3549 0.5101 0.034 Uiso 1 1 calc R
C22 C 0.2030(6) 0.4171(2) 0.5188(5) 0.041(2) Uani 1 1 d .
H22A H 0.1831 0.4214 0.4614 0.049 Uiso 1 1 calc R
C23 C 0.2338(6) 0.4429(2) 0.6500(5) 0.042(2) Uani 1 1 d .
H23A H 0.2337 0.4653 0.6861 0.051 Uiso 1 1 calc R
C24 C 0.2650(5) 0.4043(2) 0.6833(5) 0.0335(19) Uani 1 1 d .
H24A H 0.2879 0.4010 0.7408 0.040 Uiso 1 1 calc R
C25 C 0.4952(4) 0.1875(2) 0.9963(4) 0.0174(13) Uani 1 1 d .
C26 C 0.4707(4) 0.1412(2) 0.9881(4) 0.0185(15) Uani 1 1 d .
C27 C 0.4999(5) 0.1144(2) 1.0547(4) 0.0295(18) Uani 1 1 d .
H27A H 0.5405 0.1240 1.1047 0.035 Uiso 1 1 calc R
C28 C 0.4688(5) 0.0731(2) 1.0476(5) 0.0345(19) Uani 1 1 d .
H28A H 0.4882 0.0555 1.0941 0.041 Uiso 1 1 calc R
C29 C 0.3887(6) 0.0826(2) 0.9101(5) 0.041(2) Uani 1 1 d .
H29A H 0.3537 0.0716 0.8590 0.049 Uiso 1 1 calc R
C30 C 0.4146(5) 0.1247(2) 0.9136(4) 0.0317(18) Uani 1 1 d .
H30A H 0.3946 0.1419 0.8666 0.038 Uiso 1 1 calc R
C31 C 0.0001(4) 0.1635(2) 0.4994(4) 0.0187(14) Uani 1 1 d .
C32 C 0.0355(5) 0.1185(2) 0.5093(4) 0.0210(15) Uani 1 1 d .
C33 C 0.0972(5) 0.1048(2) 0.5827(4) 0.0328(19) Uani 1 1 d .
H33A H 0.1156 0.1226 0.6289 0.039 Uiso 1 1 calc R
C34 C 0.1309(6) 0.0645(2) 0.5864(5) 0.039(2) Uani 1 1 d .
H34A H 0.1732 0.0557 0.6361 0.047 Uiso 1 1 calc R
C35 C 0.0458(6) 0.0503(2) 0.4535(5) 0.051(3) Uani 1 1 d .
H35A H 0.0267 0.0314 0.4090 0.061 Uiso 1 1 calc R
C36 C 0.0093(6) 0.0905(2) 0.4434(5) 0.042(2) Uani 1 1 d .
H36A H -0.0325 0.0987 0.3930 0.051 Uiso 1 1 calc R
O17 O 0.5000 0.3735(3) 0.7500 0.056(2) Uani 1 2 d SU
O18 O 0.0000 0.0373(5) 0.2500 0.124(5) Uani 1 2 d SU
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'
Br Br -0.2901 2.4595 '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
O13 La1 O4 139.59(15) . .
O13 La1 O12 93.59(15) . 8_455
O4 La1 O12 87.20(14) . 8_455
O13 La1 O6 71.71(15) . .
O4 La1 O6 70.33(14) . .
O12 La1 O6 71.46(16) 8_455 .
O13 La1 O9 144.25(15) . .
O4 La1 O9 73.48(14) . .
O12 La1 O9 70.97(16) 8_455 .
O6 La1 O9 128.19(14) . .
O13 La1 O7 78.80(14) . .
O4 La1 O7 78.19(14) . .
O12 La1 O7 145.68(16) 8_455 .
O6 La1 O7 74.40(15) . .
O9 La1 O7 131.57(14) . .
O13 La1 O15 72.49(15) . .
O4 La1 O15 144.31(15) . .
O12 La1 O15 72.79(16) 8_455 .
O6 La1 O15 126.67(14) . .
O9 La1 O15 72.16(14) . .
O7 La1 O15 133.60(15) . .
O13 La1 O1 129.10(13) . .
O4 La1 O1 69.15(13) . .
O12 La1 O1 135.35(15) 8_455 .
O6 La1 O1 128.41(14) . .
O9 La1 O1 66.28(14) . .
O7 La1 O1 67.22(14) . .
O15 La1 O1 104.82(14) . .
O13 La1 O2 86.14(14) . .
O4 La1 O2 116.94(13) . .
O12 La1 O2 141.79(16) 8_455 .
O6 La1 O2 142.40(15) . .
O9 La1 O2 87.26(15) . .
O7 La1 O2 71.68(15) . .
O15 La1 O2 70.75(14) . .
O1 La1 O2 48.37(13) . .
O14 La2 O11 95.77(16) 8_556 .
O14 La2 O1 141.79(16) 8_556 .
O11 La2 O1 91.87(15) . .
O14 La2 O3 76.55(16) 8_556 .
O11 La2 O3 68.28(16) . .
O1 La2 O3 71.74(14) . .
O14 La2 O8 145.10(16) 8_556 .
O11 La2 O8 78.11(16) . .
O1 La2 O8 73.10(15) . .
O3 La2 O8 129.65(15) . .
O14 La2 O10 75.51(14) 8_556 .
O11 La2 O10 142.16(16) . .
O1 La2 O10 75.65(14) . .
O3 La2 O10 73.88(14) . .
O8 La2 O10 129.02(14) . .
O14 La2 O5 74.97(15) 8_556 .
O11 La2 O5 143.13(16) . .
O1 La2 O5 117.68(13) . .
O3 La2 O5 139.10(15) . .
O8 La2 O5 89.39(16) . .
O10 La2 O5 71.00(15) . .
O14 La2 O4 118.76(14) 8_556 .
O11 La2 O4 143.09(15) . .
O1 La2 O4 69.58(13) . .
O3 La2 O4 129.14(14) . .
O8 La2 O4 66.21(14) . .
O10 La2 O4 65.56(14) . .
O5 La2 O4 49.03(13) . .
O14 La2 O16 75.57(15) 8_556 .
O11 La2 O16 68.37(15) . .
O1 La2 O16 141.07(14) . .
O3 La2 O16 124.82(14) . .
O8 La2 O16 70.22(14) . .
O10 La2 O16 139.66(14) . .
O5 La2 O16 74.76(15) . .
O4 La2 O16 106.01(14) . .
Cu1 Br1 Cu2 69.48(5) . .
N1 Cu1 N4 140.8(3) . 6_556
N1 Cu1 Br1 113.3(2) . .
N4 Cu1 Br1 105.7(2) 6_556 .
N2 Cu2 N3 153.5(3) 4_546 .
N2 Cu2 Br1 105.0(2) 4_546 .
N3 Cu2 Br1 101.5(2) . .
C1 O1 La2 153.0(4) . .
C1 O1 La1 94.6(4) . .
La2 O1 La1 109.96(15) . .
C1 O2 La1 95.0(4) . .
C2 O3 La2 123.8(3) . .
C7 O4 La1 152.5(4) . .
C7 O4 La2 94.2(3) . .
La1 O4 La2 111.28(15) . .
C7 O5 La2 95.3(4) . .
C8 O6 La1 125.6(3) . .
C13 O7 La1 133.0(4) . .
C13 O8 La2 139.1(4) . .
C19 O9 La1 128.0(4) . .
C19 O10 La2 133.4(4) . .
C25 O11 La2 157.6(5) . .
C25 O12 La1 142.6(4) . 8_556
C31 O13 La1 146.2(5) . .
C31 O14 La2 140.4(4) . 8_455
La1 O15 H15C 112.5 . .
La1 O15 H15B 112.4 . .
H15C O15 H15B 110.2 . .
La2 O16 H16C 112.4 . .
La2 O16 H16B 112.5 . .
H16C O16 H16B 109.9 . .
C16 N1 C17 116.5(6) . .
C16 N1 Cu1 118.6(5) . .
C17 N1 Cu1 124.8(5) . .
C22 N2 C23 115.9(6) . .
C22 N2 Cu2 120.8(5) . 4_556
C23 N2 Cu2 123.0(5) . 4_556
C29 N3 C28 116.2(6) . .
C29 N3 Cu2 122.8(5) . .
C28 N3 Cu2 119.9(5) . .
C35 N4 C34 116.3(6) . .
C35 N4 Cu1 118.8(5) . 6
C34 N4 Cu1 123.5(5) . 6
O2 C1 O1 122.1(6) . .
O2 C1 C4 121.9(6) . .
O1 C1 C4 116.0(5) . .
O3 C2 O3 125.2(8) . 2_656
O3 C2 C3 117.4(4) . .
O3 C2 C3 117.4(4) 2_656 .
C4 C3 C4 118.0(8) . 2_656
C4 C3 C2 121.0(4) . .
C4 C3 C2 121.0(4) 2_656 .
C5 C4 C3 121.1(6) . .
C5 C4 C1 118.1(5) . .
C3 C4 C1 120.7(6) . .
C4 C5 C6 119.5(6) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C5 C6 C5 120.4(9) 2_656 .
C5 C6 H6A 119.8 2_656 .
C5 C6 H6A 119.8 . .
O5 C7 O4 121.4(6) . .
O5 C7 C10 120.9(6) . .
O4 C7 C10 117.6(5) . .
O6 C8 O6 127.0(8) 2_556 .
O6 C8 C9 116.5(4) 2_556 .
O6 C8 C9 116.5(4) . .
C10 C9 C10 117.5(8) . 2_556
C10 C9 C8 121.2(4) . .
C10 C9 C8 121.2(4) 2_556 .
C11 C10 C9 121.3(6) . .
C11 C10 C7 119.2(6) . .
C9 C10 C7 119.5(6) . .
C12 C11 C10 120.0(6) . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C11 119.7(8) 2_556 .
C11 C12 H12A 120.2 2_556 .
C11 C12 H12A 120.2 . .
O7 C13 O8 127.4(6) . .
O7 C13 C14 116.9(6) . .
O8 C13 C14 115.7(6) . .
C18 C14 C15 117.0(6) . .
C18 C14 C13 123.3(6) . .
C15 C14 C13 119.6(6) . .
C16 C15 C14 118.8(6) . .
C16 C15 H15A 120.6 . .
C14 C15 H15A 120.6 . .
N1 C16 C15 124.5(7) . .
N1 C16 H16A 117.7 . .
C15 C16 H16A 117.7 . .
N1 C17 C18 122.1(7) . .
N1 C17 H17A 119.0 . .
C18 C17 H17A 119.0 . .
C17 C18 C14 121.1(7) . .
C17 C18 H18A 119.5 . .
C14 C18 H18A 119.5 . .
O9 C19 O10 127.0(6) . .
O9 C19 C20 115.7(6) . .
O10 C19 C20 117.3(6) . .
C24 C20 C21 117.8(6) . .
C24 C20 C19 120.9(6) . .
C21 C20 C19 121.2(6) . .
C22 C21 C20 118.8(7) . .
C22 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
N2 C22 C21 124.3(7) . .
N2 C22 H22A 117.8 . .
C21 C22 H22A 117.8 . .
N2 C23 C24 123.3(7) . .
N2 C23 H23A 118.4 . .
C24 C23 H23A 118.4 . .
C23 C24 C20 119.9(7) . .
C23 C24 H24A 120.1 . .
C20 C24 H24A 120.1 . .
O12 C25 O11 125.9(6) . .
O12 C25 C26 116.6(6) . .
O11 C25 C26 117.4(6) . .
C27 C26 C30 118.0(6) . .
C27 C26 C25 121.0(6) . .
C30 C26 C25 121.0(6) . .
C26 C27 C28 119.7(6) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
N3 C28 C27 123.3(7) . .
N3 C28 H28A 118.4 . .
C27 C28 H28A 118.4 . .
N3 C29 C30 123.4(7) . .
N3 C29 H29A 118.3 . .
C30 C29 H29A 118.3 . .
C29 C30 C26 119.2(7) . .
C29 C30 H30A 120.4 . .
C26 C30 H30A 120.4 . .
O13 C31 O14 125.2(6) . .
O13 C31 C32 118.2(6) . .
O14 C31 C32 116.6(6) . .
C33 C32 C36 118.4(6) . .
C33 C32 C31 121.2(6) . .
C36 C32 C31 120.4(6) . .
C34 C33 C32 118.6(7) . .
C34 C33 H33A 120.7 . .
C32 C33 H33A 120.7 . .
N4 C34 C33 124.2(7) . .
N4 C34 H34A 117.9 . .
C33 C34 H34A 117.9 . .
N4 C35 C36 123.6(7) . .
N4 C35 H35A 118.2 . .
C36 C35 H35A 118.2 . .
C35 C36 C32 118.9(7) . .
C35 C36 H36A 120.6 . .
C32 C36 H36A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O13 2.415(4) .
La1 O4 2.483(4) .
La1 O12 2.499(4) 8_455
La1 O6 2.527(4) .
La1 O9 2.561(4) .
La1 O7 2.565(4) .
La1 O15 2.597(4) .
La1 O1 2.675(4) .
La1 O2 2.682(4) .
La2 O14 2.445(4) 8_556
La2 O11 2.460(4) .
La2 O1 2.491(4) .
La2 O3 2.511(4) .
La2 O8 2.537(4) .
La2 O10 2.599(4) .
La2 O5 2.631(5) .
La2 O4 2.642(4) .
La2 O16 2.650(5) .
Br1 Cu1 2.4924(16) .
Br1 Cu2 2.7112(16) .
Cu1 N1 1.929(6) .
Cu1 N4 1.933(6) 6_556
Cu2 N2 1.918(6) 4_546
Cu2 N3 1.926(6) .
O1 C1 1.269(7) .
O2 C1 1.240(7) .
O3 C2 1.249(6) .
O4 C7 1.266(7) .
O5 C7 1.243(7) .
O6 C8 1.248(5) .
O7 C13 1.245(7) .
O8 C13 1.259(7) .
O9 C19 1.255(7) .
O10 C19 1.259(7) .
O11 C25 1.242(7) .
O12 C25 1.239(7) .
O12 La1 2.499(4) 8_556
O13 C31 1.249(8) .
O14 C31 1.252(7) .
O14 La2 2.445(4) 8_455
O15 H15C 0.8500 .
O15 H15B 0.8499 .
O16 H16C 0.8500 .
O16 H16B 0.8500 .
N1 C16 1.344(9) .
N1 C17 1.348(9) .
N2 C22 1.331(9) .
N2 C23 1.342(10) .
N2 Cu2 1.918(6) 4_556
N3 C29 1.339(9) .
N3 C28 1.352(9) .
N4 C35 1.327(10) .
N4 C34 1.337(9) .
N4 Cu1 1.933(6) 6
C1 C4 1.503(8) .
C2 O3 1.249(6) 2_656
C2 C3 1.535(11) .
C3 C4 1.402(7) .
C3 C4 1.402(7) 2_656
C4 C5 1.385(8) .
C5 C6 1.391(8) .
C5 H5A 0.9300 .
C6 C5 1.391(8) 2_656
C6 H6A 0.9300 .
C7 C10 1.494(8) .
C8 O6 1.248(5) 2_556
C8 C9 1.528(11) .
C9 C10 1.394(7) .
C9 C10 1.394(7) 2_556
C10 C11 1.385(8) .
C11 C12 1.381(8) .
C11 H11A 0.9300 .
C12 C11 1.381(8) 2_556
C12 H12A 0.9300 .
C13 C14 1.515(9) .
C14 C18 1.377(9) .
C14 C15 1.395(9) .
C15 C16 1.367(9) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.377(10) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.516(8) .
C20 C24 1.368(9) .
C20 C21 1.377(9) .
C21 C22 1.364(9) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.362(10) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.498(8) .
C26 C27 1.366(9) .
C26 C30 1.386(8) .
C27 C28 1.376(9) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.379(10) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.506(9) .
C32 C33 1.375(9) .
C32 C36 1.377(9) .
C33 C34 1.361(9) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.372(10) .
C35 H35A 0.9300 .
C36 H36A 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
O15 H15C O3 0.85 2.27 3.013(6) 146.8 8_455
O15 H15B O9 0.85 2.14 2.828(7) 138.4 7_556
O16 H16C O8 0.85 2.22 2.881(7) 134.4 7_557
O16 H16B O6 0.85 2.35 3.110(6) 149.3 8_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu2 Br1 Cu1 N1 -65.8(2) . .
Cu2 Br1 Cu1 N4 110.6(2) . 6_556
Cu1 Br1 Cu2 N2 -70.5(2) . 4_546
Cu1 Br1 Cu2 N3 109.9(2) . .
O14 La2 O1 C1 93.7(9) 8_556 .
O11 La2 O1 C1 -8.1(9) . .
O3 La2 O1 C1 58.3(9) . .
O8 La2 O1 C1 -85.1(9) . .
O10 La2 O1 C1 135.8(9) . .
O5 La2 O1 C1 -165.2(9) . .
O4 La2 O1 C1 -155.4(10) . .
O16 La2 O1 C1 -64.9(10) . .
O14 La2 O1 La1 -112.3(2) 8_556 .
O11 La2 O1 La1 145.94(18) . .
O3 La2 O1 La1 -147.7(2) . .
O8 La2 O1 La1 68.96(17) . .
O10 La2 O1 La1 -70.23(17) . .
O5 La2 O1 La1 -11.1(2) . .
O4 La2 O1 La1 -1.36(14) . .
O16 La2 O1 La1 89.1(2) . .
O13 La1 O1 C1 32.2(4) . .
O4 La1 O1 C1 169.9(4) . .
O12 La1 O1 C1 -127.4(4) 8_455 .
O6 La1 O1 C1 129.6(4) . .
O9 La1 O1 C1 -109.5(4) . .
O7 La1 O1 C1 84.4(4) . .
O15 La1 O1 C1 -47.1(4) . .
O2 La1 O1 C1 -0.8(4) . .
O13 La1 O1 La2 -136.31(18) . .
O4 La1 O1 La2 1.45(15) . .
O12 La1 O1 La2 64.1(3) 8_455 .
O6 La1 O1 La2 -38.9(2) . .
O9 La1 O1 La2 81.96(17) . .
O7 La1 O1 La2 -84.09(19) . .
O15 La1 O1 La2 144.41(17) . .
O2 La1 O1 La2 -169.3(3) . .
O13 La1 O2 C1 -154.0(4) . .
O4 La1 O2 C1 -8.8(4) . .
O12 La1 O2 C1 115.1(4) 8_455 .
O6 La1 O2 C1 -101.2(4) . .
O9 La1 O2 C1 61.1(4) . .
O7 La1 O2 C1 -74.6(4) . .
O15 La1 O2 C1 133.2(4) . .
O1 La1 O2 C1 0.9(4) . .
O14 La2 O3 C2 -156.3(6) 8_556 .
O11 La2 O3 C2 101.8(6) . .
O1 La2 O3 C2 2.1(5) . .
O8 La2 O3 C2 49.9(6) . .
O10 La2 O3 C2 -77.8(5) . .
O5 La2 O3 C2 -109.4(5) . .
O4 La2 O3 C2 -40.0(6) . .
O16 La2 O3 C2 142.3(5) . .
O13 La1 O4 C7 -78.1(9) . .
O12 La1 O4 C7 14.1(9) 8_455 .
O6 La1 O4 C7 -57.2(9) . .
O9 La1 O4 C7 85.1(9) . .
O7 La1 O4 C7 -134.6(9) . .
O15 La1 O4 C7 69.0(10) . .
O1 La1 O4 C7 155.5(9) . .
O2 La1 O4 C7 163.2(9) . .
O13 La1 O4 La2 125.04(19) . .
O12 La1 O4 La2 -142.72(19) 8_455 .
O6 La1 O4 La2 146.0(2) . .
O9 La1 O4 La2 -71.75(17) . .
O7 La1 O4 La2 68.52(17) . .
O15 La1 O4 La2 -87.9(3) . .
O1 La1 O4 La2 -1.38(14) . .
O2 La1 O4 La2 6.3(2) . .
O14 La2 O4 C7 -29.3(4) 8_556 .
O11 La2 O4 C7 127.9(4) . .
O1 La2 O4 C7 -168.0(4) . .
O3 La2 O4 C7 -125.3(4) . .
O8 La2 O4 C7 112.0(4) . .
O10 La2 O4 C7 -85.0(4) . .
O5 La2 O4 C7 0.5(4) . .
O16 La2 O4 C7 52.8(4) . .
O14 La2 O4 La1 140.25(17) 8_556 .
O11 La2 O4 La1 -62.6(3) . .
O1 La2 O4 La1 1.48(15) . .
O3 La2 O4 La1 44.3(2) . .
O8 La2 O4 La1 -78.45(18) . .
O10 La2 O4 La1 84.51(19) . .
O5 La2 O4 La1 170.0(3) . .
O16 La2 O4 La1 -137.70(17) . .
O14 La2 O5 C7 152.8(4) 8_556 .
O11 La2 O5 C7 -127.9(4) . .
O1 La2 O5 C7 11.7(4) . .
O3 La2 O5 C7 105.4(4) . .
O8 La2 O5 C7 -58.8(4) . .
O10 La2 O5 C7 73.2(4) . .
O4 La2 O5 C7 -0.5(4) . .
O16 La2 O5 C7 -128.4(4) . .
O13 La1 O6 C8 161.4(6) . .
O4 La1 O6 C8 -4.4(5) . .
O12 La1 O6 C8 -98.2(6) 8_455 .
O9 La1 O6 C8 -52.7(6) . .
O7 La1 O6 C8 78.3(6) . .
O15 La1 O6 C8 -148.5(5) . .
O1 La1 O6 C8 35.6(6) . .
O2 La1 O6 C8 104.5(6) . .
O13 La1 O7 C13 -162.1(6) . .
O4 La1 O7 C13 -15.5(6) . .
O12 La1 O7 C13 -82.3(6) 8_455 .
O6 La1 O7 C13 -88.2(6) . .
O9 La1 O7 C13 39.5(7) . .
O15 La1 O7 C13 145.7(6) . .
O1 La1 O7 C13 56.6(6) . .
O2 La1 O7 C13 108.3(6) . .
O14 La2 O8 C13 174.9(6) 8_556 .
O11 La2 O8 C13 -102.2(6) . .
O1 La2 O8 C13 -6.5(6) . .
O3 La2 O8 C13 -53.9(7) . .
O10 La2 O8 C13 48.1(7) . .
O5 La2 O8 C13 112.8(6) . .
O4 La2 O8 C13 68.2(6) . .
O16 La2 O8 C13 -173.2(7) . .
O13 La1 O9 C19 156.8(5) . .
O4 La1 O9 C19 -4.5(5) . .
O12 La1 O9 C19 88.3(5) 8_455 .
O6 La1 O9 C19 42.6(5) . .
O7 La1 O9 C19 -61.3(5) . .
O15 La1 O9 C19 165.7(5) . .
O1 La1 O9 C19 -78.5(5) . .
O2 La1 O9 C19 -123.7(5) . .
O14 La2 O10 C19 -171.3(6) 8_556 .
O11 La2 O10 C19 108.2(6) . .
O1 La2 O10 C19 34.1(6) . .
O3 La2 O10 C19 108.9(6) . .
O8 La2 O10 C19 -19.5(7) . .
O5 La2 O10 C19 -92.5(6) . .
O4 La2 O10 C19 -39.7(6) . .
O16 La2 O10 C19 -125.8(6) . .
O14 La2 O11 C25 75.8(12) 8_556 .
O1 La2 O11 C25 -141.7(12) . .
O3 La2 O11 C25 148.8(12) . .
O8 La2 O11 C25 -69.4(12) . .
O10 La2 O11 C25 149.5(11) . .
O5 La2 O11 C25 3.2(13) . .
O4 La2 O11 C25 -84.3(12) . .
O16 La2 O11 C25 3.8(11) . .
O4 La1 O13 C31 -175.8(7) . .
O12 La1 O13 C31 94.3(7) 8_455 .
O6 La1 O13 C31 163.4(8) . .
O9 La1 O13 C31 32.5(8) . .
O7 La1 O13 C31 -119.5(7) . .
O15 La1 O13 C31 23.6(7) . .
O1 La1 O13 C31 -71.5(8) . .
O2 La1 O13 C31 -47.4(7) . .
N4 Cu1 N1 C16 151.4(6) 6_556 .
Br1 Cu1 N1 C16 -34.1(7) . .
N4 Cu1 N1 C17 -33.5(10) 6_556 .
Br1 Cu1 N1 C17 141.0(7) . .
N2 Cu2 N3 C29 45.5(10) 4_546 .
Br1 Cu2 N3 C29 -135.3(6) . .
N2 Cu2 N3 C28 -146.8(6) 4_546 .
Br1 Cu2 N3 C28 32.4(6) . .
La1 O2 C1 O1 -1.6(7) . .
La1 O2 C1 C4 175.8(5) . .
La2 O1 C1 O2 157.2(6) . .
La1 O1 C1 O2 1.6(7) . .
La2 O1 C1 C4 -20.3(12) . .
La1 O1 C1 C4 -175.9(5) . .
La2 O3 C2 O3 104.4(4) . 2_656
La2 O3 C2 C3 -75.6(4) . .
O3 C2 C3 C4 98.6(4) . .
O3 C2 C3 C4 -81.4(4) 2_656 .
O3 C2 C3 C4 -81.4(4) . 2_656
O3 C2 C3 C4 98.6(4) 2_656 2_656
C4 C3 C4 C5 -2.6(5) 2_656 .
C2 C3 C4 C5 177.4(5) . .
C4 C3 C4 C1 172.9(7) 2_656 .
C2 C3 C4 C1 -7.1(7) . .
O2 C1 C4 C5 -39.2(9) . .
O1 C1 C4 C5 138.3(6) . .
O2 C1 C4 C3 145.1(6) . .
O1 C1 C4 C3 -37.3(8) . .
C3 C4 C5 C6 5.1(9) . .
C1 C4 C5 C6 -170.5(5) . .
C4 C5 C6 C5 -2.5(5) . 2_656
La2 O5 C7 O4 0.9(7) . .
La2 O5 C7 C10 -177.8(5) . .
La1 O4 C7 O5 -159.3(6) . .
La2 O4 C7 O5 -0.9(7) . .
La1 O4 C7 C10 19.4(12) . .
La2 O4 C7 C10 177.8(5) . .
La1 O6 C8 O6 -102.3(4) . 2_556
La1 O6 C8 C9 77.7(4) . .
O6 C8 C9 C10 85.6(4) 2_556 .
O6 C8 C9 C10 -94.4(4) . .
O6 C8 C9 C10 -94.4(4) 2_556 2_556
O6 C8 C9 C10 85.6(4) . 2_556
C10 C9 C10 C11 1.9(4) 2_556 .
C8 C9 C10 C11 -178.1(4) . .
C10 C9 C10 C7 -177.3(7) 2_556 .
C8 C9 C10 C7 2.7(7) . .
O5 C7 C10 C11 40.5(9) . .
O4 C7 C10 C11 -138.2(6) . .
O5 C7 C10 C9 -140.3(6) . .
O4 C7 C10 C9 41.0(8) . .
C9 C10 C11 C12 -3.8(9) . .
C7 C10 C11 C12 175.4(5) . .
C10 C11 C12 C11 1.9(4) . 2_556
La1 O7 C13 O8 -9.2(11) . .
La1 O7 C13 C14 173.4(4) . .
La2 O8 C13 O7 -29.7(11) . .
La2 O8 C13 C14 147.8(5) . .
O7 C13 C14 C18 1.2(11) . .
O8 C13 C14 C18 -176.6(7) . .
O7 C13 C14 C15 178.1(6) . .
O8 C13 C14 C15 0.4(10) . .
C18 C14 C15 C16 1.2(11) . .
C13 C14 C15 C16 -175.9(7) . .
C17 N1 C16 C15 -3.9(13) . .
Cu1 N1 C16 C15 171.6(7) . .
C14 C15 C16 N1 2.3(13) . .
C16 N1 C17 C18 2.1(14) . .
Cu1 N1 C17 C18 -173.1(7) . .
N1 C17 C18 C14 1.3(15) . .
C15 C14 C18 C17 -2.9(12) . .
C13 C14 C18 C17 174.1(8) . .
La1 O9 C19 O10 60.8(9) . .
La1 O9 C19 C20 -117.9(5) . .
La2 O10 C19 O9 -27.7(11) . .
La2 O10 C19 C20 150.9(4) . .
O9 C19 C20 C24 156.1(7) . .
O10 C19 C20 C24 -22.8(10) . .
O9 C19 C20 C21 -18.9(9) . .
O10 C19 C20 C21 162.2(7) . .
C24 C20 C21 C22 0.5(11) . .
C19 C20 C21 C22 175.7(7) . .
C23 N2 C22 C21 1.0(13) . .
Cu2 N2 C22 C21 -172.8(6) 4_556 .
C20 C21 C22 N2 -2.0(13) . .
C22 N2 C23 C24 1.4(13) . .
Cu2 N2 C23 C24 175.1(6) 4_556 .
N2 C23 C24 C20 -2.8(13) . .
C21 C20 C24 C23 1.7(12) . .
C19 C20 C24 C23 -173.4(7) . .
La1 O12 C25 O11 -5.9(13) 8_556 .
La1 O12 C25 C26 174.9(5) 8_556 .
La2 O11 C25 O12 -69.3(15) . .
La2 O11 C25 C26 109.9(11) . .
O12 C25 C26 C27 8.0(10) . .
O11 C25 C26 C27 -171.3(7) . .
O12 C25 C26 C30 -174.7(7) . .
O11 C25 C26 C30 6.0(10) . .
C30 C26 C27 C28 -3.9(11) . .
C25 C26 C27 C28 173.6(7) . .
C29 N3 C28 C27 3.0(12) . .
Cu2 N3 C28 C27 -165.5(6) . .
C26 C27 C28 N3 1.6(13) . .
C28 N3 C29 C30 -5.4(13) . .
Cu2 N3 C29 C30 162.7(6) . .
N3 C29 C30 C26 3.2(13) . .
C27 C26 C30 C29 1.6(11) . .
C25 C26 C30 C29 -175.8(7) . .
La1 O13 C31 O14 -90.3(9) . .
La1 O13 C31 C32 88.7(9) . .
La2 O14 C31 O13 -5.2(12) 8_455 .
La2 O14 C31 C32 175.8(5) 8_455 .
O13 C31 C32 C33 -2.0(11) . .
O14 C31 C32 C33 177.1(7) . .
O13 C31 C32 C36 -179.5(7) . .
O14 C31 C32 C36 -0.4(11) . .
C36 C32 C33 C34 1.3(12) . .
C31 C32 C33 C34 -176.3(7) . .
C35 N4 C34 C33 -0.6(14) . .
Cu1 N4 C34 C33 165.4(7) 6 .
C32 C33 C34 N4 -0.9(14) . .
C34 N4 C35 C36 1.7(15) . .
Cu1 N4 C35 C36 -165.0(8) 6 .
N4 C35 C36 C32 -1.3(15) . .
C33 C32 C36 C35 -0.2(13) . .
C31 C32 C36 C35 177.3(8) . .
