#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506264.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_4506264
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 N4 Nd2 O16, H4 O2'
_chemical_formula_sum            'C33 H27 Br Cu2 N4 Nd2 O18'
_chemical_formula_weight         1263.06
_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                 108.193(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.149(4)
_cell_length_b                   31.394(8)
_cell_length_c                   16.763(5)
_cell_measurement_reflns_used    9474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.2779
_cell_volume                     7574(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 13.6612
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29555
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.28
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_max  0.5685
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            'light yellow to green'
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.043
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+53.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                7679
_reflns_number_total             8535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300362d_si_002.cif
_cod_data_source_block           I-E
_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        7574(3)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506264
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
Nd1 Nd 0.647029(16) 0.266254(8) 0.143188(15) 0.01818(9) Uani 1 1 d .
Nd2 Nd 0.858512(16) 0.238597(8) 0.364318(15) 0.01783(9) Uani 1 1 d .
Br1 Br 0.67552(6) 0.00734(2) -0.13162(5) 0.0565(2) Uani 1 1 d .
Cu1 Cu 0.84881(7) 0.50394(2) 0.47840(7) 0.0529(3) Uani 1 1 d .
Cu2 Cu 0.82832(8) 0.01479(3) -0.01831(6) 0.0552(3) Uani 1 1 d .
O1 O 0.8169(2) 0.28046(11) 0.2360(2) 0.0236(7) Uani 1 1 d .
O2 O 0.7628(3) 0.32345(13) 0.1289(2) 0.0331(9) Uani 1 1 d .
O3 O 0.9973(3) 0.24581(11) 0.3157(2) 0.0273(8) Uani 1 1 d .
O4 O 0.6855(2) 0.22548(11) 0.2729(2) 0.0239(7) Uani 1 1 d .
O5 O 0.7370(2) 0.18208(12) 0.3803(2) 0.0289(8) Uani 1 1 d .
O6 O 0.5044(2) 0.26183(11) 0.1848(2) 0.0270(8) Uani 1 1 d .
O7 O 0.6628(2) 0.32221(11) 0.2567(2) 0.0276(8) Uani 1 1 d .
O8 O 0.7488(3) 0.29487(11) 0.3814(2) 0.0275(8) Uani 1 1 d .
O9 O 0.7565(3) 0.20950(12) 0.1314(2) 0.0325(9) Uani 1 1 d .
O10 O 0.8432(2) 0.18227(11) 0.2552(2) 0.0281(8) Uani 1 1 d .
O11 O 0.9723(2) 0.18918(11) 0.4388(2) 0.0261(7) Uani 1 1 d .
O12 O 1.0526(2) 0.17575(11) 0.5715(2) 0.0283(8) Uani 1 1 d .
O13 O 0.9492(3) 0.29943(11) 0.4359(2) 0.0317(8) Uani 1 1 d .
O14 O 1.0430(3) 0.28789(12) 0.5654(2) 0.0339(9) Uani 1 1 d .
O15 O 0.6516(3) 0.26164(12) -0.0106(2) 0.0324(9) Uani 1 1 d .
H15C H 0.6904 0.2789 -0.0199 0.049 Uiso 1 1 d R
H15B H 0.5983 0.2653 -0.0465 0.049 Uiso 1 1 d R
O16 O 0.8561(3) 0.23683(12) 0.5159(2) 0.0330(9) Uani 1 1 d .
H16C H 0.9092 0.2316 0.5507 0.050 Uiso 1 1 d R
H16B H 0.8160 0.2195 0.5228 0.050 Uiso 1 1 d R
N1 N 0.7964(4) 0.45039(15) 0.4315(3) 0.0400(12) Uani 1 1 d .
N2 N 0.8366(4) 0.06700(14) 0.0456(3) 0.0398(12) Uani 1 1 d .
N3 N 0.8959(4) 0.03738(15) 0.4774(3) 0.0429(13) Uani 1 1 d .
N4 N 1.0877(4) 0.44281(15) 0.5237(3) 0.0394(12) Uani 1 1 d .
C1 C 0.8269(3) 0.31201(15) 0.1919(3) 0.0207(9) Uani 1 1 d .
C2 C 1.0000 0.26384(19) 0.2500 0.0203(14) Uani 1 2 d S
C3 C 1.0000 0.3124(2) 0.2500 0.0193(13) Uani 1 2 d S
C4 C 0.9168(3) 0.33511(15) 0.2199(3) 0.0216(9) Uani 1 1 d .
C5 C 0.9177(3) 0.37948(16) 0.2184(3) 0.0246(10) Uani 1 1 d .
H5A H 0.8622 0.3942 0.1957 0.029 Uiso 1 1 calc R
C6 C 1.0000 0.4020(2) 0.2500 0.0261(15) Uani 1 2 d S
H6A H 1.0000 0.4316 0.2500 0.031 Uiso 1 2 calc SR
C7 C 0.6735(3) 0.19416(15) 0.3167(3) 0.0204(9) Uani 1 1 d .
C8 C 0.5000 0.2436(2) 0.2500 0.0214(14) Uani 1 2 d S
C9 C 0.5000 0.1947(2) 0.2500 0.0196(13) Uani 1 2 d S
C10 C 0.5816(3) 0.17167(15) 0.2866(3) 0.0213(9) Uani 1 1 d .
C11 C 0.5809(3) 0.12742(16) 0.2894(3) 0.0270(11) Uani 1 1 d .
H11A H 0.6348 0.1127 0.3179 0.032 Uiso 1 1 calc R
C12 C 0.5000 0.1052(2) 0.2500 0.0303(16) Uani 1 2 d S
H12A H 0.5000 0.0756 0.2500 0.036 Uiso 1 2 calc SR
C13 C 0.7133(3) 0.32491(15) 0.3323(3) 0.0228(10) Uani 1 1 d .
C14 C 0.7370(3) 0.36920(15) 0.3673(3) 0.0253(10) Uani 1 1 d .
C15 C 0.7338(4) 0.40376(17) 0.3142(3) 0.0351(13) Uani 1 1 d .
H15A H 0.7110 0.4004 0.2563 0.042 Uiso 1 1 calc R
C16 C 0.7651(5) 0.44314(19) 0.3490(4) 0.0475(16) Uani 1 1 d .
H16A H 0.7642 0.4657 0.3129 0.057 Uiso 1 1 calc R
C17 C 0.7963(4) 0.41714(19) 0.4821(4) 0.0388(13) Uani 1 1 d .
H17A H 0.8159 0.4217 0.5398 0.047 Uiso 1 1 calc R
C18 C 0.7688(4) 0.37671(17) 0.4530(3) 0.0358(13) Uani 1 1 d .
H18A H 0.7716 0.3546 0.4906 0.043 Uiso 1 1 calc R
C19 C 0.8078(3) 0.18153(16) 0.1769(3) 0.0247(10) Uani 1 1 d .
C20 C 0.8238(4) 0.14198(16) 0.1313(3) 0.0276(11) Uani 1 1 d .
C21 C 0.8727(4) 0.10687(19) 0.1734(4) 0.0424(15) Uani 1 1 d .
H21A H 0.9022 0.1080 0.2311 0.051 Uiso 1 1 calc R
C22 C 0.8770(5) 0.0703(2) 0.1289(4) 0.0473(17) Uani 1 1 d .
H22A H 0.9093 0.0469 0.1579 0.057 Uiso 1 1 calc R
C23 C 0.7921(5) 0.10146(18) 0.0047(3) 0.0386(14) Uani 1 1 d .
H23A H 0.7654 0.1001 -0.0533 0.046 Uiso 1 1 calc R
C24 C 0.7846(4) 0.13878(17) 0.0455(3) 0.0328(12) Uani 1 1 d .
H24A H 0.7530 0.1619 0.0150 0.039 Uiso 1 1 calc R
C25 C 0.9996(3) 0.16530(16) 0.5014(3) 0.0215(10) Uani 1 1 d .
C26 C 0.9656(4) 0.11995(15) 0.4918(3) 0.0249(10) Uani 1 1 d .
C27 C 0.9948(5) 0.09167(18) 0.5583(4) 0.0451(16) Uani 1 1 d .
H27A H 1.0381 0.1000 0.6087 0.054 Uiso 1 1 calc R
C28 C 0.9586(5) 0.0510(2) 0.5487(4) 0.056(2) Uani 1 1 d .
H28A H 0.9786 0.0322 0.5936 0.067 Uiso 1 1 calc R
C29 C 0.8705(4) 0.06460(18) 0.4132(4) 0.0392(14) Uani 1 1 d .
H29A H 0.8287 0.0553 0.3629 0.047 Uiso 1 1 calc R
C30 C 0.9027(4) 0.10570(17) 0.4174(3) 0.0319(12) Uani 1 1 d .
H30A H 0.8827 0.1236 0.3710 0.038 Uiso 1 1 calc R
C31 C 1.0052(3) 0.31135(16) 0.5038(3) 0.0221(10) Uani 1 1 d .
C32 C 1.0298(3) 0.35803(15) 0.5127(3) 0.0234(10) Uani 1 1 d .
C33 C 0.9995(4) 0.38500(17) 0.4449(3) 0.0331(12) Uani 1 1 d .
H33A H 0.9585 0.3753 0.3945 0.040 Uiso 1 1 calc R
C34 C 1.0304(4) 0.42656(18) 0.4523(4) 0.0403(14) Uani 1 1 d .
H34A H 1.0105 0.4442 0.4055 0.048 Uiso 1 1 calc R
C35 C 1.1125(5) 0.41719(19) 0.5905(4) 0.0426(15) Uani 1 1 d .
H35A H 1.1490 0.4283 0.6416 0.051 Uiso 1 1 calc R
C36 C 1.0864(4) 0.37514(17) 0.5873(3) 0.0350(13) Uani 1 1 d .
H36A H 1.1066 0.3582 0.6351 0.042 Uiso 1 1 calc R
O17 O 0.5000 0.3720(2) 0.2500 0.0561(18) Uani 1 2 d S
O18 O 0.5000 0.4613(4) 0.2500 0.126(4) 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'
Nd Nd -0.1943 3.0179 '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
O12 Nd1 O14 94.45(13) 8_455 8_455
O12 Nd1 O4 141.99(12) 8_455 .
O14 Nd1 O4 92.67(13) 8_455 .
O12 Nd1 O6 75.34(12) 8_455 .
O14 Nd1 O6 68.37(13) 8_455 .
O4 Nd1 O6 72.82(12) . .
O12 Nd1 O9 144.55(12) 8_455 .
O14 Nd1 O9 77.92(13) 8_455 .
O4 Nd1 O9 73.39(12) . .
O6 Nd1 O9 130.25(13) . .
O12 Nd1 O7 75.65(11) 8_455 .
O14 Nd1 O7 141.75(13) 8_455 .
O4 Nd1 O7 75.79(12) . .
O6 Nd1 O7 73.38(12) . .
O9 Nd1 O7 130.21(11) . .
O12 Nd1 O2 74.93(13) 8_455 .
O14 Nd1 O2 142.42(13) 8_455 .
O4 Nd1 O2 118.08(11) . .
O6 Nd1 O2 138.28(13) . .
O9 Nd1 O2 90.10(14) . .
O7 Nd1 O2 71.37(13) . .
O12 Nd1 O1 119.67(12) 8_455 .
O14 Nd1 O1 143.61(12) 8_455 .
O4 Nd1 O1 68.81(11) . .
O6 Nd1 O1 129.06(12) . .
O9 Nd1 O1 67.01(12) . .
O7 Nd1 O1 65.76(11) . .
O2 Nd1 O1 50.15(10) . .
O12 Nd1 O15 75.03(12) 8_455 .
O14 Nd1 O15 68.85(13) 8_455 .
O4 Nd1 O15 141.52(12) . .
O6 Nd1 O15 124.87(12) . .
O9 Nd1 O15 69.92(12) . .
O7 Nd1 O15 138.85(12) . .
O2 Nd1 O15 73.57(12) . .
O1 Nd1 O15 105.98(12) . .
O11 Nd2 O1 140.09(12) . .
O11 Nd2 O13 92.75(12) . .
O1 Nd2 O13 87.87(12) . .
O11 Nd2 O3 71.45(12) . .
O1 Nd2 O3 70.95(12) . .
O13 Nd2 O3 71.72(13) . .
O11 Nd2 O10 78.93(12) . .
O1 Nd2 O10 78.22(12) . .
O13 Nd2 O10 145.34(13) . .
O3 Nd2 O10 73.74(12) . .
O11 Nd2 O8 143.44(12) . .
O1 Nd2 O8 73.83(12) . .
O13 Nd2 O8 71.52(13) . .
O3 Nd2 O8 129.18(12) . .
O10 Nd2 O8 132.03(11) . .
O11 Nd2 O16 72.25(13) . .
O1 Nd2 O16 144.32(12) . .
O13 Nd2 O16 73.04(13) . .
O3 Nd2 O16 127.13(12) . .
O10 Nd2 O16 133.25(12) . .
O8 Nd2 O16 71.63(12) . .
O11 Nd2 O4 129.50(11) . .
O1 Nd2 O4 68.40(11) . .
O13 Nd2 O4 135.83(12) . .
O3 Nd2 O4 127.93(12) . .
O10 Nd2 O4 67.33(12) . .
O8 Nd2 O4 66.39(11) . .
O16 Nd2 O4 104.80(12) . .
O11 Nd2 O5 85.51(12) . .
O1 Nd2 O5 117.28(11) . .
O13 Nd2 O5 141.55(13) . .
O3 Nd2 O5 141.60(12) . .
O10 Nd2 O5 71.92(12) . .
O8 Nd2 O5 87.35(12) . .
O16 Nd2 O5 69.87(12) . .
O4 Nd2 O5 49.45(10) . .
Cu2 Br1 Cu1 69.62(4) . 4_645
N1 Cu1 N4 153.4(2) . 5_766
N1 Cu1 Br1 105.15(16) . 4_655
N4 Cu1 Br1 101.46(15) 5_766 4_655
N2 Cu2 N3 142.0(2) . 6
N2 Cu2 Br1 112.49(16) . .
N3 Cu2 Br1 105.42(16) 6 .
N2 Cu2 Cu1 83.09(17) . 4_645
N3 Cu2 Cu1 115.67(18) 6 4_645
Br1 Cu2 Cu1 58.40(4) . 4_645
C1 O1 Nd2 152.8(3) . .
C1 O1 Nd1 93.5(3) . .
Nd2 O1 Nd1 111.87(13) . .
C1 O2 Nd1 95.3(3) . .
C2 O3 Nd2 126.4(2) . .
C7 O4 Nd1 152.1(3) . .
C7 O4 Nd2 94.7(3) . .
Nd1 O4 Nd2 110.88(13) . .
C7 O5 Nd2 94.9(3) . .
C8 O6 Nd1 124.1(2) . .
C13 O7 Nd1 133.1(3) . .
C13 O8 Nd2 128.2(3) . .
C19 O9 Nd1 138.8(3) . .
C19 O10 Nd2 133.6(3) . .
C25 O11 Nd2 146.3(3) . .
C25 O12 Nd1 141.6(3) . 8_556
C31 O13 Nd2 143.4(3) . .
C31 O14 Nd1 156.4(4) . 8_556
Nd1 O15 H15C 112.4 . .
Nd1 O15 H15B 112.4 . .
H15C O15 H15B 110.0 . .
Nd2 O16 H16C 112.6 . .
Nd2 O16 H16B 112.5 . .
H16C O16 H16B 110.2 . .
C16 N1 C17 116.9(5) . .
C16 N1 Cu1 122.8(4) . .
C17 N1 Cu1 120.2(4) . .
C22 N2 C23 117.6(5) . .
C22 N2 Cu2 124.7(4) . .
C23 N2 Cu2 117.5(4) . .
C29 N3 C28 117.3(5) . .
C29 N3 Cu2 123.2(4) . 6_556
C28 N3 Cu2 118.1(4) . 6_556
C35 N4 C34 117.0(5) . .
C35 N4 Cu1 121.7(4) . 5_766
C34 N4 Cu1 120.0(4) . 5_766
O2 C1 O1 121.0(4) . .
O2 C1 C4 121.6(4) . .
O1 C1 C4 117.4(4) . .
O3 C2 O3 126.2(6) 2_755 .
O3 C2 C3 116.9(3) 2_755 .
O3 C2 C3 116.9(3) . .
C4 C3 C4 118.7(6) 2_755 .
C4 C3 C2 120.6(3) 2_755 .
C4 C3 C2 120.6(3) . .
C5 C4 C3 120.2(5) . .
C5 C4 C1 119.7(4) . .
C3 C4 C1 120.0(4) . .
C6 C5 C4 121.0(5) . .
C6 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C5 C6 C5 118.7(6) . 2_755
C5 C6 H6A 120.6 . .
C5 C6 H6A 120.6 2_755 .
O5 C7 O4 121.0(4) . .
O5 C7 C10 122.0(4) . .
O4 C7 C10 117.0(4) . .
O6 C8 O6 125.6(7) 2_655 .
O6 C8 C9 117.2(3) 2_655 .
O6 C8 C9 117.2(3) . .
C10 C9 C10 117.8(6) . 2_655
C10 C9 C8 121.1(3) . .
C10 C9 C8 121.1(3) 2_655 .
C11 C10 C9 121.1(4) . .
C11 C10 C7 118.4(4) . .
C9 C10 C7 120.3(4) . .
C12 C11 C10 120.1(5) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C11 119.6(7) 2_655 .
C11 C12 H12A 120.2 2_655 .
C11 C12 H12A 120.2 . .
O8 C13 O7 127.5(4) . .
O8 C13 C14 115.8(4) . .
O7 C13 C14 116.7(4) . .
C18 C14 C15 117.4(5) . .
C18 C14 C13 121.6(5) . .
C15 C14 C13 120.8(4) . .
C16 C15 C14 119.1(5) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
N1 C16 C15 123.5(5) . .
N1 C16 H16A 118.2 . .
C15 C16 H16A 118.2 . .
N1 C17 C18 123.4(5) . .
N1 C17 H17A 118.3 . .
C18 C17 H17A 118.3 . .
C17 C18 C14 119.6(5) . .
C17 C18 H18A 120.2 . .
C14 C18 H18A 120.2 . .
O10 C19 O9 127.1(5) . .
O10 C19 C20 117.3(4) . .
O9 C19 C20 115.5(4) . .
C24 C20 C21 117.4(5) . .
C24 C20 C19 120.1(4) . .
C21 C20 C19 122.4(5) . .
C22 C21 C20 119.5(5) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
N2 C22 C21 122.8(5) . .
N2 C22 H22A 118.6 . .
C21 C22 H22A 118.6 . .
N2 C23 C24 122.5(5) . .
N2 C23 H23A 118.8 . .
C24 C23 H23A 118.8 . .
C23 C24 C20 120.3(5) . .
C23 C24 H24A 119.9 . .
C20 C24 H24A 119.9 . .
O12 C25 O11 125.6(5) . .
O12 C25 C26 116.7(4) . .
O11 C25 C26 117.7(4) . .
C27 C26 C30 118.3(5) . .
C27 C26 C25 120.5(4) . .
C30 C26 C25 121.2(4) . .
C28 C27 C26 118.9(5) . .
C28 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
N3 C28 C27 123.0(6) . .
N3 C28 H28A 118.5 . .
C27 C28 H28A 118.5 . .
N3 C29 C30 123.6(5) . .
N3 C29 H29A 118.2 . .
C30 C29 H29A 118.2 . .
C29 C30 C26 118.8(5) . .
C29 C30 H30A 120.6 . .
C26 C30 H30A 120.6 . .
O13 C31 O14 125.6(5) . .
O13 C31 C32 117.3(4) . .
O14 C31 C32 117.1(4) . .
C33 C32 C36 117.4(5) . .
C33 C32 C31 120.6(4) . .
C36 C32 C31 122.0(5) . .
C32 C33 C34 119.5(5) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
N4 C34 C33 123.2(5) . .
N4 C34 H34A 118.4 . .
C33 C34 H34A 118.4 . .
N4 C35 C36 122.9(5) . .
N4 C35 H35A 118.5 . .
C36 C35 H35A 118.5 . .
C35 C36 C32 119.9(5) . .
C35 C36 H36A 120.1 . .
C32 C36 H36A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O12 2.394(3) 8_455
Nd1 O14 2.407(4) 8_455
Nd1 O4 2.432(3) .
Nd1 O6 2.473(4) .
Nd1 O9 2.484(4) .
Nd1 O7 2.545(3) .
Nd1 O2 2.573(4) .
Nd1 O1 2.596(3) .
Nd1 O15 2.604(4) .
Nd2 O11 2.365(3) .
Nd2 O1 2.430(3) .
Nd2 O13 2.439(4) .
Nd2 O3 2.491(4) .
Nd2 O10 2.502(4) .
Nd2 O8 2.502(4) .
Nd2 O16 2.553(4) .
Nd2 O4 2.623(3) .
Nd2 O5 2.630(4) .
Br1 Cu2 2.5049(14) .
Br1 Cu1 2.7084(15) 4_645
Cu1 N1 1.920(5) .
Cu1 N4 1.934(5) 5_766
Cu1 Br1 2.7084(15) 4_655
Cu2 N2 1.941(5) .
Cu2 N3 1.944(5) 6
Cu2 Cu1 2.9808(17) 4_645
O1 C1 1.273(6) .
O2 C1 1.244(6) .
O3 C2 1.250(5) .
O4 C7 1.273(6) .
O5 C7 1.251(6) .
O6 C8 1.254(5) .
O7 C13 1.262(6) .
O8 C13 1.257(6) .
O9 C19 1.260(6) .
O10 C19 1.254(6) .
O11 C25 1.251(6) .
O12 C25 1.242(5) .
O12 Nd1 2.394(3) 8_556
O13 C31 1.245(6) .
O14 C31 1.251(6) .
O14 Nd1 2.407(4) 8_556
O15 H15C 0.8500 .
O15 H15B 0.8500 .
O16 H16C 0.8499 .
O16 H16B 0.8499 .
N1 C16 1.334(8) .
N1 C17 1.345(7) .
N2 C22 1.342(8) .
N2 C23 1.344(7) .
N3 C29 1.334(7) .
N3 C28 1.344(8) .
N3 Cu2 1.944(5) 6_556
N4 C35 1.335(8) .
N4 C34 1.340(7) .
N4 Cu1 1.934(5) 5_766
C1 C4 1.484(6) .
C2 O3 1.250(5) 2_755
C2 C3 1.525(9) .
C3 C4 1.397(6) 2_755
C3 C4 1.397(6) .
C4 C5 1.394(7) .
C5 C6 1.386(6) .
C5 H5A 0.9300 .
C6 C5 1.386(6) 2_755
C6 H6A 0.9300 .
C7 C10 1.501(6) .
C8 O6 1.254(5) 2_655
C8 C9 1.536(9) .
C9 C10 1.397(6) .
C9 C10 1.397(6) 2_655
C10 C11 1.390(7) .
C11 C12 1.385(6) .
C11 H11A 0.9300 .
C12 C11 1.385(6) 2_655
C12 H12A 0.9300 .
C13 C14 1.508(7) .
C14 C18 1.385(7) .
C14 C15 1.394(7) .
C15 C16 1.386(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.377(7) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.517(7) .
C20 C24 1.377(7) .
C20 C21 1.391(7) .
C21 C22 1.383(8) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.379(7) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.505(7) .
C26 C27 1.385(7) .
C26 C30 1.387(7) .
C27 C28 1.378(8) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.374(7) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.508(7) .
C32 C33 1.375(7) .
C32 C36 1.385(7) .
C33 C34 1.379(8) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.374(8) .
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 O9 0.85 2.28 2.937(6) 133.9 7_655
O15 H15B O3 0.85 2.36 3.122(5) 148.7 8_455
O16 H16C O6 0.85 2.27 3.017(5) 146.7 8_556
O16 H16B O8 0.85 2.17 2.861(5) 137.7 7_656
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
Cu1 Br1 Cu2 N2 -65.95(17) 4_645 .
Cu1 Br1 Cu2 N3 110.97(18) 4_645 6
O11 Nd2 O1 C1 -77.2(7) . .
O13 Nd2 O1 C1 14.6(7) . .
O3 Nd2 O1 C1 -56.8(7) . .
O10 Nd2 O1 C1 -133.5(7) . .
O8 Nd2 O1 C1 86.0(7) . .
O16 Nd2 O1 C1 71.1(7) . .
O4 Nd2 O1 C1 156.5(7) . .
O5 Nd2 O1 C1 164.2(7) . .
O11 Nd2 O1 Nd1 124.89(16) . .
O13 Nd2 O1 Nd1 -143.36(15) . .
O3 Nd2 O1 Nd1 145.26(17) . .
O10 Nd2 O1 Nd1 68.59(14) . .
O8 Nd2 O1 Nd1 -71.99(14) . .
O16 Nd2 O1 Nd1 -86.9(2) . .
O4 Nd2 O1 Nd1 -1.48(11) . .
O5 Nd2 O1 Nd1 6.25(19) . .
O12 Nd1 O1 C1 -29.8(3) 8_455 .
O14 Nd1 O1 C1 127.7(3) 8_455 .
O4 Nd1 O1 C1 -168.5(3) . .
O6 Nd1 O1 C1 -124.8(3) . .
O9 Nd1 O1 C1 111.2(3) . .
O7 Nd1 O1 C1 -85.1(3) . .
O2 Nd1 O1 C1 0.3(3) . .
O15 Nd1 O1 C1 51.8(3) . .
O12 Nd1 O1 Nd2 140.33(14) 8_455 .
O14 Nd1 O1 Nd2 -62.2(3) 8_455 .
O4 Nd1 O1 Nd2 1.59(12) . .
O6 Nd1 O1 Nd2 45.3(2) . .
O9 Nd1 O1 Nd2 -78.71(15) . .
O7 Nd1 O1 Nd2 85.04(16) . .
O2 Nd1 O1 Nd2 170.4(2) . .
O15 Nd1 O1 Nd2 -138.08(14) . .
O12 Nd1 O2 C1 152.9(3) 8_455 .
O14 Nd1 O2 C1 -129.7(3) 8_455 .
O4 Nd1 O2 C1 11.5(4) . .
O6 Nd1 O2 C1 107.0(3) . .
O9 Nd1 O2 C1 -59.6(3) . .
O7 Nd1 O2 C1 73.3(3) . .
O1 Nd1 O2 C1 -0.3(3) . .
O15 Nd1 O2 C1 -128.6(3) . .
O11 Nd2 O3 C2 163.3(4) . .
O1 Nd2 O3 C2 -3.1(4) . .
O13 Nd2 O3 C2 -97.2(4) . .
O10 Nd2 O3 C2 79.8(4) . .
O8 Nd2 O3 C2 -51.7(5) . .
O16 Nd2 O3 C2 -147.8(4) . .
O4 Nd2 O3 C2 37.2(5) . .
O5 Nd2 O3 C2 107.1(4) . .
O12 Nd1 O4 C7 91.9(7) 8_455 .
O14 Nd1 O4 C7 -8.8(7) 8_455 .
O6 Nd1 O4 C7 57.6(7) . .
O9 Nd1 O4 C7 -85.3(7) . .
O7 Nd1 O4 C7 134.3(7) . .
O2 Nd1 O4 C7 -166.3(7) . .
O1 Nd1 O4 C7 -156.6(7) . .
O15 Nd1 O4 C7 -67.3(7) . .
O12 Nd1 O4 Nd2 -112.95(19) 8_455 .
O14 Nd1 O4 Nd2 146.34(15) 8_455 .
O6 Nd1 O4 Nd2 -147.28(16) . .
O9 Nd1 O4 Nd2 69.79(15) . .
O7 Nd1 O4 Nd2 -70.61(14) . .
O2 Nd1 O4 Nd2 -11.18(19) . .
O1 Nd1 O4 Nd2 -1.46(11) . .
O15 Nd1 O4 Nd2 87.8(2) . .
O11 Nd2 O4 C7 32.2(3) . .
O1 Nd2 O4 C7 170.2(3) . .
O13 Nd2 O4 C7 -127.5(3) . .
O3 Nd2 O4 C7 129.1(3) . .
O10 Nd2 O4 C7 84.3(3) . .
O8 Nd2 O4 C7 -108.7(3) . .
O16 Nd2 O4 C7 -46.8(3) . .
O5 Nd2 O4 C7 -0.8(3) . .
O11 Nd2 O4 Nd1 -136.40(14) . .
O1 Nd2 O4 Nd1 1.57(11) . .
O13 Nd2 O4 Nd1 63.9(2) . .
O3 Nd2 O4 Nd1 -39.5(2) . .
O10 Nd2 O4 Nd1 -84.27(15) . .
O8 Nd2 O4 Nd1 82.72(15) . .
O16 Nd2 O4 Nd1 144.60(14) . .
O5 Nd2 O4 Nd1 -169.4(2) . .
O11 Nd2 O5 C7 -154.3(3) . .
O1 Nd2 O5 C7 -8.7(3) . .
O13 Nd2 O5 C7 116.9(3) . .
O3 Nd2 O5 C7 -102.1(3) . .
O10 Nd2 O5 C7 -74.5(3) . .
O8 Nd2 O5 C7 61.6(3) . .
O16 Nd2 O5 C7 133.0(3) . .
O4 Nd2 O5 C7 0.8(3) . .
O12 Nd1 O6 C8 -157.7(4) 8_455 .
O14 Nd1 O6 C8 101.4(4) 8_455 .
O4 Nd1 O6 C8 1.3(4) . .
O9 Nd1 O6 C8 50.5(5) . .
O7 Nd1 O6 C8 -78.6(4) . .
O2 Nd1 O6 C8 -111.9(4) . .
O1 Nd1 O6 C8 -41.1(5) . .
O15 Nd1 O6 C8 142.9(4) . .
O12 Nd1 O7 C13 -172.6(5) 8_455 .
O14 Nd1 O7 C13 108.7(4) 8_455 .
O4 Nd1 O7 C13 32.8(4) . .
O6 Nd1 O7 C13 108.7(5) . .
O9 Nd1 O7 C13 -20.3(5) . .
O2 Nd1 O7 C13 -93.9(4) . .
O1 Nd1 O7 C13 -40.1(4) . .
O15 Nd1 O7 C13 -126.8(4) . .
O11 Nd2 O8 C13 157.9(4) . .
O1 Nd2 O8 C13 -3.9(4) . .
O13 Nd2 O8 C13 89.3(4) . .
O3 Nd2 O8 C13 43.7(4) . .
O10 Nd2 O8 C13 -60.7(4) . .
O16 Nd2 O8 C13 167.0(4) . .
O4 Nd2 O8 C13 -77.0(4) . .
O5 Nd2 O8 C13 -123.3(4) . .
O12 Nd1 O9 C19 174.2(5) 8_455 .
O14 Nd1 O9 C19 -105.3(5) 8_455 .
O4 Nd1 O9 C19 -8.8(5) . .
O6 Nd1 O9 C19 -57.7(6) . .
O7 Nd1 O9 C19 45.3(6) . .
O2 Nd1 O9 C19 110.6(5) . .
O1 Nd1 O9 C19 64.8(5) . .
O15 Nd1 O9 C19 -176.9(6) . .
O11 Nd2 O10 C19 -162.2(5) . .
O1 Nd2 O10 C19 -15.1(5) . .
O13 Nd2 O10 C19 -83.5(5) . .
O3 Nd2 O10 C19 -88.5(5) . .
O8 Nd2 O10 C19 40.1(5) . .
O16 Nd2 O10 C19 145.5(4) . .
O4 Nd2 O10 C19 56.2(4) . .
O5 Nd2 O10 C19 109.0(5) . .
O1 Nd2 O11 C25 -177.1(5) . .
O13 Nd2 O11 C25 92.9(6) . .
O3 Nd2 O11 C25 162.6(6) . .
O10 Nd2 O11 C25 -121.0(6) . .
O8 Nd2 O11 C25 30.8(7) . .
O16 Nd2 O11 C25 21.7(6) . .
O4 Nd2 O11 C25 -73.1(6) . .
O5 Nd2 O11 C25 -48.6(6) . .
O11 Nd2 O13 C31 -32.8(6) . .
O1 Nd2 O13 C31 -172.9(6) . .
O3 Nd2 O13 C31 -102.2(6) . .
O10 Nd2 O13 C31 -107.3(6) . .
O8 Nd2 O13 C31 113.5(6) . .
O16 Nd2 O13 C31 37.7(6) . .
O4 Nd2 O13 C31 131.7(5) . .
O5 Nd2 O13 C31 53.4(6) . .
N4 Cu1 N1 C16 -26.3(9) 5_766 .
Br1 Cu1 N1 C16 155.5(5) 4_655 .
N4 Cu1 N1 C17 148.6(5) 5_766 .
Br1 Cu1 N1 C17 -29.5(5) 4_655 .
N3 Cu2 N2 C22 -34.0(8) 6 .
Br1 Cu2 N2 C22 141.2(5) . .
Cu1 Cu2 N2 C22 89.6(6) 4_645 .
N3 Cu2 N2 C23 151.7(5) 6 .
Br1 Cu2 N2 C23 -33.1(5) . .
Cu1 Cu2 N2 C23 -84.7(5) 4_645 .
Nd1 O2 C1 O1 0.6(5) . .
Nd1 O2 C1 C4 -177.8(4) . .
Nd2 O1 C1 O2 -160.1(5) . .
Nd1 O1 C1 O2 -0.6(5) . .
Nd2 O1 C1 C4 18.3(10) . .
Nd1 O1 C1 C4 177.9(4) . .
Nd2 O3 C2 O3 -104.3(3) . 2_755
Nd2 O3 C2 C3 75.7(3) . .
O3 C2 C3 C4 -93.2(3) 2_755 2_755
O3 C2 C3 C4 86.8(3) . 2_755
O3 C2 C3 C4 86.8(3) 2_755 .
O3 C2 C3 C4 -93.2(3) . .
C4 C3 C4 C5 1.5(3) 2_755 .
C2 C3 C4 C5 -178.5(3) . .
C4 C3 C4 C1 -176.7(5) 2_755 .
C2 C3 C4 C1 3.3(5) . .
O2 C1 C4 C5 41.4(7) . .
O1 C1 C4 C5 -137.0(5) . .
O2 C1 C4 C3 -140.4(5) . .
O1 C1 C4 C3 41.2(6) . .
C3 C4 C5 C6 -3.1(7) . .
C1 C4 C5 C6 175.1(4) . .
C4 C5 C6 C5 1.5(3) . 2_755
Nd2 O5 C7 O4 -1.4(5) . .
Nd2 O5 C7 C10 176.2(4) . .
Nd1 O4 C7 O5 158.2(5) . .
Nd2 O4 C7 O5 1.4(5) . .
Nd1 O4 C7 C10 -19.6(9) . .
Nd2 O4 C7 C10 -176.4(4) . .
Nd1 O6 C8 O6 105.8(3) . 2_655
Nd1 O6 C8 C9 -74.2(3) . .
O6 C8 C9 C10 -82.3(3) 2_655 .
O6 C8 C9 C10 97.7(3) . .
O6 C8 C9 C10 97.7(3) 2_655 2_655
O6 C8 C9 C10 -82.3(3) . 2_655
C10 C9 C10 C11 -2.5(4) 2_655 .
C8 C9 C10 C11 177.5(4) . .
C10 C9 C10 C7 171.9(5) 2_655 .
C8 C9 C10 C7 -8.1(5) . .
O5 C7 C10 C11 -40.0(7) . .
O4 C7 C10 C11 137.7(5) . .
O5 C7 C10 C9 145.4(4) . .
O4 C7 C10 C9 -36.8(6) . .
C9 C10 C11 C12 5.1(7) . .
C7 C10 C11 C12 -169.4(4) . .
C10 C11 C12 C11 -2.5(4) . 2_655
Nd2 O8 C13 O7 58.9(7) . .
Nd2 O8 C13 C14 -118.8(4) . .
Nd1 O7 C13 O8 -25.7(8) . .
Nd1 O7 C13 C14 151.9(3) . .
O8 C13 C14 C18 -20.3(7) . .
O7 C13 C14 C18 161.8(5) . .
O8 C13 C14 C15 155.1(5) . .
O7 C13 C14 C15 -22.8(7) . .
C18 C14 C15 C16 2.2(9) . .
C13 C14 C15 C16 -173.5(6) . .
C17 N1 C16 C15 -0.4(10) . .
Cu1 N1 C16 C15 174.7(5) . .
C14 C15 C16 N1 -1.8(11) . .
C16 N1 C17 C18 2.1(10) . .
Cu1 N1 C17 C18 -173.1(5) . .
N1 C17 C18 C14 -1.7(10) . .
C15 C14 C18 C17 -0.5(9) . .
C13 C14 C18 C17 175.1(5) . .
Nd2 O10 C19 O9 -11.0(8) . .
Nd2 O10 C19 C20 172.3(3) . .
Nd1 O9 C19 O10 -25.9(9) . .
Nd1 O9 C19 C20 150.8(4) . .
O10 C19 C20 C24 178.3(5) . .
O9 C19 C20 C24 1.2(8) . .
O10 C19 C20 C21 2.3(8) . .
O9 C19 C20 C21 -174.8(6) . .
C24 C20 C21 C22 -2.4(10) . .
C19 C20 C21 C22 173.7(6) . .
C23 N2 C22 C21 1.5(11) . .
Cu2 N2 C22 C21 -172.8(6) . .
C20 C21 C22 N2 0.7(11) . .
C22 N2 C23 C24 -2.0(10) . .
Cu2 N2 C23 C24 172.7(5) . .
N2 C23 C24 C20 0.3(10) . .
C21 C20 C24 C23 1.9(9) . .
C19 C20 C24 C23 -174.3(5) . .
Nd1 O12 C25 O11 -6.1(8) 8_556 .
Nd1 O12 C25 C26 173.9(4) 8_556 .
Nd2 O11 C25 O12 -88.9(7) . .
Nd2 O11 C25 C26 91.0(6) . .
O12 C25 C26 C27 -1.4(8) . .
O11 C25 C26 C27 178.6(5) . .
O12 C25 C26 C30 176.9(5) . .
O11 C25 C26 C30 -3.0(7) . .
C30 C26 C27 C28 -1.6(10) . .
C25 C26 C27 C28 176.8(6) . .
C29 N3 C28 C27 1.9(12) . .
Cu2 N3 C28 C27 -164.7(6) 6_556 .
C26 C27 C28 N3 -0.1(12) . .
C28 N3 C29 C30 -2.1(11) . .
Cu2 N3 C29 C30 163.8(5) 6_556 .
N3 C29 C30 C26 0.4(10) . .
C27 C26 C30 C29 1.5(9) . .
C25 C26 C30 C29 -176.9(5) . .
Nd2 O13 C31 O14 7.3(9) . .
Nd2 O13 C31 C32 -172.8(4) . .
Nd1 O14 C31 O13 71.0(10) 8_556 .
Nd1 O14 C31 C32 -108.9(8) 8_556 .
O13 C31 C32 C33 -7.2(7) . .
O14 C31 C32 C33 172.7(5) . .
O13 C31 C32 C36 175.6(5) . .
O14 C31 C32 C36 -4.5(7) . .
C36 C32 C33 C34 3.8(8) . .
C31 C32 C33 C34 -173.6(5) . .
C35 N4 C34 C33 -2.3(10) . .
Cu1 N4 C34 C33 164.8(5) 5_766 .
C32 C33 C34 N4 -1.6(10) . .
C34 N4 C35 C36 4.0(10) . .
Cu1 N4 C35 C36 -162.9(5) 5_766 .
N4 C35 C36 C32 -1.8(10) . .
C33 C32 C36 C35 -2.2(9) . .
C31 C32 C36 C35 175.2(5) . .
