#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338905.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_4338905
loop_
_publ_author_name
'Wu, Gang'
'Hewitt, Ian J.'
'Mameri, Samir'
'Lan, Yanhua'
'Clérac, Rodolphe'
'Anson, Christopher E.'
'Qiu, Shilun'
'Powell, Annie K.'
_publ_section_title
;
 Bifunctional ligand approach for constructing 3d-4f heterometallic
 clusters.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7229
_journal_page_last               7231
_journal_paper_doi               10.1021/ic070296a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C48 H88 Br2.22 Cu5 Gd2 N7.78 O46.34'
_chemical_formula_weight         2325.22
_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                104.569(7)
_cell_angle_beta                 99.987(7)
_cell_angle_gamma                112.359(6)
_cell_formula_units_Z            1
_cell_length_a                   11.6809(10)
_cell_length_b                   12.5918(10)
_cell_length_c                   15.1061(13)
_cell_measurement_reflns_used    33727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      1.46
_cell_volume                     1896.7(3)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    4.374
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 5.1 (Bruker AXS Inc., 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.239
_refine_diff_density_min         -3.156
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0939P)²+6.0811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                6278
_reflns_number_total             7133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070296a_si.cif
_cod_data_source_block           0731dx
_cod_database_code               4338905
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
Gd1 Gd 0.31897(3) 0.43791(3) 0.26389(2) 0.02302(12) Uani 1 1 d D . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0234(2) Uani 1 2 d S . .
Cu2 Cu 0.65300(7) 0.58307(7) 0.34419(6) 0.02541(19) Uani 1 1 d . . .
Cu3 Cu 0.33344(8) 0.21400(7) 0.34742(6) 0.02632(19) Uani 1 1 d . . .
Br1 Br 0.63250(7) 0.38174(7) 0.40233(5) 0.03663(19) Uani 1 1 d . . .
O1 O 0.5140(4) 0.5792(4) 0.4015(3) 0.0255(9) Uani 1 1 d D . .
H1 H 0.503(8) 0.644(5) 0.432(5) 0.031 Uiso 1 1 d D . .
O2 O 0.3320(4) 0.3724(4) 0.4040(3) 0.0268(9) Uani 1 1 d D . .
H2 H 0.268(6) 0.371(7) 0.433(5) 0.032 Uiso 1 1 d D . .
O3 O 0.5170(4) 0.4910(4) 0.2250(3) 0.0269(9) Uani 1 1 d . . .
C1 C 0.5313(6) 0.4460(6) 0.1408(5) 0.0253(13) Uani 1 1 d . . .
C2 C 0.6522(7) 0.4629(6) 0.1246(5) 0.0295(14) Uani 1 1 d . . .
C3 C 0.6546(7) 0.4073(8) 0.0329(6) 0.0412(18) Uani 1 1 d . . .
H3A H 0.7359 0.4191 0.0226 0.049 Uiso 1 1 calc R . .
C4 C 0.5437(8) 0.3365(8) -0.0424(6) 0.0424(18) Uani 1 1 d . . .
H4A H 0.5477 0.2984 -0.1039 0.051 Uiso 1 1 calc R . .
C5 C 0.4224(7) 0.3208(7) -0.0275(5) 0.0369(16) Uani 1 1 d . . .
H5A H 0.3443 0.2721 -0.0790 0.044 Uiso 1 1 calc R . .
C6 C 0.4189(6) 0.3769(6) 0.0625(5) 0.0278(13) Uani 1 1 d . . .
C7 C 0.7758(7) 0.5424(6) 0.1975(5) 0.0303(14) Uani 1 1 d . . .
H7A H 0.8520 0.5536 0.1789 0.036 Uiso 1 1 calc R . .
N1 N 0.7909(5) 0.5996(5) 0.2859(4) 0.0315(12) Uani 1 1 d . . .
C8 C 0.9238(6) 0.6828(7) 0.3541(5) 0.0334(15) Uani 1 1 d . . .
C9 C 0.9079(7) 0.7765(7) 0.4302(6) 0.0379(16) Uani 1 1 d . . .
H9A H 0.9867 0.8203 0.4864 0.045 Uiso 1 1 calc R . .
H9B H 0.8951 0.8373 0.4043 0.045 Uiso 1 1 calc R . .
O4 O 0.7954(4) 0.7122(4) 0.4586(4) 0.0308(10) Uani 1 1 d D . .
H4 H 0.773(8) 0.771(6) 0.480(6) 0.037 Uiso 1 1 d D . .
C10 C 1.0208(7) 0.7470(8) 0.3067(6) 0.0429(18) Uani 1 1 d . . .
H10A H 1.0993 0.8137 0.3575 0.051 Uiso 1 1 calc R . .
H10B H 1.0473 0.6876 0.2707 0.051 Uiso 1 1 calc R . .
O5 O 0.9741(6) 0.7975(6) 0.2431(5) 0.0523(15) Uani 1 1 d D . .
H5 H 0.989(12) 0.872(6) 0.282(7) 0.078 Uiso 1 1 d D . .
C11 C 0.9732(7) 0.6073(8) 0.4013(5) 0.0381(16) Uani 1 1 d . . .
H11C H 1.0569 0.6628 0.4518 0.046 Uiso 1 1 calc R . .
H11D H 0.9102 0.5658 0.4322 0.046 Uiso 1 1 calc R . .
O6 O 0.9903(5) 0.5175(6) 0.3329(4) 0.0448(13) Uani 1 1 d D . .
H6 H 0.945(10) 0.440(5) 0.333(8) 0.067 Uiso 1 1 d D . .
O7 O 0.3063(4) 0.3667(4) 0.0845(3) 0.0293(10) Uani 1 1 d . . .
C12 C 0.1866(7) 0.2920(8) 0.0078(6) 0.0418(18) Uani 1 1 d . . .
H12A H 0.1884 0.3247 -0.0446 0.063 Uiso 1 1 calc R . .
H12B H 0.1138 0.2924 0.0316 0.063 Uiso 1 1 calc R . .
H12C H 0.1760 0.2078 -0.0157 0.063 Uiso 1 1 calc R . .
O8 O 0.3303(5) 0.1761(4) 0.4621(3) 0.0290(10) Uani 1 1 d . . .
C13 C 0.3323(6) 0.0742(6) 0.4730(5) 0.0293(14) Uani 1 1 d . . .
C14 C 0.3393(6) -0.0184(6) 0.4036(5) 0.0268(13) Uani 1 1 d . . .
C15 C 0.3453(6) -0.1192(6) 0.4259(5) 0.0311(14) Uani 1 1 d . . .
H15A H 0.3520 -0.1812 0.3791 0.037 Uiso 1 1 calc R . .
C16 C 0.3415(7) -0.1290(7) 0.5138(6) 0.0366(16) Uani 1 1 d . . .
H16A H 0.3460 -0.1972 0.5275 0.044 Uiso 1 1 calc R . .
C17 C 0.3312(7) -0.0395(7) 0.5830(6) 0.0366(16) Uani 1 1 d . . .
H17A H 0.3257 -0.0477 0.6431 0.044 Uiso 1 1 calc R . .
C18 C 0.3289(6) 0.0624(6) 0.5638(5) 0.0294(14) Uani 1 1 d . . .
C19 C 0.3381(6) -0.0210(6) 0.3068(5) 0.0286(14) Uani 1 1 d . . .
H19A H 0.3406 -0.0893 0.2641 0.034 Uiso 1 1 calc R . .
N2 N 0.3337(5) 0.0649(5) 0.2752(4) 0.0277(11) Uani 1 1 d . . .
C20 C 0.3218(7) 0.0513(6) 0.1732(5) 0.0287(14) Uani 1 1 d . B .
C21 C 0.3720(7) 0.1844(6) 0.1715(5) 0.0320(15) Uani 1 1 d . . .
H21A H 0.4681 0.2250 0.1925 0.038 Uiso 1 1 calc R . .
H21B H 0.3416 0.1817 0.1052 0.038 Uiso 1 1 calc R . .
O9 O 0.3262(5) 0.2519(4) 0.2325(3) 0.0279(10) Uani 1 1 d . . .
C22 C 0.1785(7) -0.0192(6) 0.1156(5) 0.0332(15) Uani 1 1 d . . .
H22A H 0.1306 0.0232 0.1443 0.040 Uiso 1 1 calc R . .
H22B H 0.1688 -0.0189 0.0493 0.040 Uiso 1 1 calc R . .
O10 O 0.1224(5) -0.1427(5) 0.1127(4) 0.0414(12) Uani 1 1 d . . .
H10 H 0.0788 -0.1489 0.1515 0.062 Uiso 1 1 calc R . .
C23 C 0.4012(7) -0.0102(7) 0.1320(5) 0.0356(16) Uani 1 1 d . . .
H23A H 0.4879 0.0244 0.1791 0.043 Uiso 0.55 1 calc PR A 1
H23B H 0.3571 -0.0991 0.1202 0.043 Uiso 0.55 1 calc PR A 1
H23C H 0.3592 -0.0969 0.1220 0.043 Uiso 0.45 1 d PR A 2
H23D H 0.4059 -0.0013 0.0706 0.043 Uiso 0.45 1 d PR A 2
O11A O 0.4157(11) 0.0083(11) 0.0446(8) 0.050(3) Uiso 0.55 1 d P B 1
H11A H 0.3448 -0.0352 0.0009 0.075 Uiso 0.55 1 calc PR B 1
O11B O 0.5286(14) 0.0446(13) 0.1968(10) 0.052(3) Uiso 0.45 1 d P B 2
H11B H 0.5814 0.0426 0.1659 0.078 Uiso 0.45 1 calc PR B 2
O12 O 0.3259(5) 0.1593(5) 0.6285(4) 0.0343(11) Uani 1 1 d . . .
C24 C 0.3295(8) 0.1557(8) 0.7219(5) 0.0410(17) Uani 1 1 d . . .
H24A H 0.3263 0.2289 0.7611 0.061 Uiso 1 1 calc R . .
H24B H 0.4098 0.1534 0.7511 0.061 Uiso 1 1 calc R . .
H24C H 0.2547 0.0823 0.7179 0.061 Uiso 1 1 calc R . .
N3 N 0.2691(6) 0.6177(5) 0.1921(4) 0.0300(12) Uani 1 1 d . . .
O13 O 0.3791(4) 0.6442(4) 0.2448(3) 0.0314(10) Uani 1 1 d . . .
O14 O 0.1834(5) 0.5076(4) 0.1686(4) 0.0321(10) Uani 1 1 d . . .
O15 O 0.2448(5) 0.6925(5) 0.1635(4) 0.0394(12) Uani 1 1 d . . .
O16 O 0.2331(5) 0.5447(5) 0.3698(4) 0.0342(11) Uani 1 1 d D . .
H161 H 0.270(8) 0.582(8) 0.436(3) 0.051 Uiso 1 1 d D . .
H162 H 0.150(5) 0.532(9) 0.357(7) 0.051 Uiso 1 1 d D . .
O17 O 0.0921(5) 0.2969(5) 0.2046(4) 0.0400(12) Uani 1 1 d D . .
H171 H 0.031(4) 0.308(7) 0.169(6) 0.060 Uiso 1 1 d D . .
H172 H 0.049(8) 0.244(8) 0.235(6) 0.060 Uiso 1 1 d D . .
N21A N -0.0046(18) 0.0992(14) 0.3235(12) 0.027(3) Uiso 0.41 1 d PDU C 1
O21A O -0.0019(17) 0.0236(14) 0.3665(12) 0.047(4) Uiso 0.41 1 d PD C 1
O22A O 0.033(3) 0.091(3) 0.2528(18) 0.111(8) Uiso 0.41 1 d PD C 1
O23A O -0.0310(19) 0.1839(16) 0.3559(14) 0.069(5) Uiso 0.41 1 d PD C 1
N21B N -0.003(2) 0.0723(14) 0.2932(12) 0.037(3) Uiso 0.48 1 d PDU D 2
O21B O 0.0320(19) 0.0190(17) 0.3466(13) 0.073(5) Uiso 0.48 1 d PD D 2
O22B O -0.0595(16) 0.0106(16) 0.2078(11) 0.073(4) Uiso 0.48 1 d PD D 2
O23B O 0.0438(19) 0.1804(16) 0.3240(14) 0.087(5) Uiso 0.48 1 d PD D 2
Br2C Br 0.0261(10) 0.0813(10) 0.3088(9) 0.044(2) Uiso 0.11 1 d PU E 3
O31 O -0.1003(6) 0.2962(6) 0.0644(5) 0.0556(16) Uani 1 1 d . . .
O32 O -0.0309(11) 0.5241(11) 0.0356(10) 0.051(3) Uani 0.50 1 d P F -3
O33A O 0.8162(13) 0.2868(12) 0.3032(10) 0.062(3) Uiso 0.55 1 d P G 1
O33B O 0.7789(19) 0.2936(18) 0.2386(15) 0.081(5) Uiso 0.45 1 d P H 2
O34A O -0.316(2) 0.169(2) 0.1098(17) 0.123(7) Uiso 0.55 1 d P I 1
O34B O -0.261(3) 0.057(2) 0.1378(19) 0.113(8) Uiso 0.45 1 d P J 2
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'
Br Br -0.2901 2.4595 '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'
Gd Gd -0.1653 3.9035 '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
O9 Gd1 O3 80.78(16) . .
O9 Gd1 O17 78.42(18) . .
O3 Gd1 O17 143.37(18) . .
O9 Gd1 O16 134.67(17) . .
O3 Gd1 O16 135.49(17) . .
O17 Gd1 O16 78.98(19) . .
O9 Gd1 O2 66.81(16) . .
O3 Gd1 O2 110.75(15) . .
O17 Gd1 O2 88.12(17) . .
O16 Gd1 O2 73.68(16) . .
O9 Gd1 O1 104.16(16) . .
O3 Gd1 O1 65.76(15) . .
O17 Gd1 O1 149.07(17) . .
O16 Gd1 O1 77.87(16) . .
O2 Gd1 O1 65.83(15) . .
O9 Gd1 O14 131.18(16) . .
O3 Gd1 O14 107.76(16) . .
O17 Gd1 O14 66.58(17) . .
O16 Gd1 O14 71.41(17) . .
O2 Gd1 O14 139.95(16) . .
O1 Gd1 O14 123.47(15) . .
O9 Gd1 O13 151.97(16) . .
O3 Gd1 O13 73.67(15) . .
O17 Gd1 O13 116.30(17) . .
O16 Gd1 O13 73.22(17) . .
O2 Gd1 O13 133.39(15) . .
O1 Gd1 O13 75.82(15) . .
O14 Gd1 O13 50.56(15) . .
O9 Gd1 O7 74.56(16) . .
O3 Gd1 O7 62.15(15) . .
O17 Gd1 O7 83.31(17) . .
O16 Gd1 O7 140.04(16) . .
O2 Gd1 O7 141.36(15) . .
O1 Gd1 O7 127.41(14) . .
O14 Gd1 O7 68.70(15) . .
O13 Gd1 O7 83.31(15) . .
O9 Gd1 N3 149.17(16) . .
O3 Gd1 N3 91.20(16) . .
O17 Gd1 N3 91.47(17) . .
O16 Gd1 N3 69.63(16) . .
O2 Gd1 N3 142.66(15) . .
O1 Gd1 N3 99.37(15) . .
O14 Gd1 N3 25.44(16) . .
O13 Gd1 N3 25.13(15) . .
O7 Gd1 N3 75.38(15) . .
O9 Gd1 Cu3 32.19(12) . .
O3 Gd1 Cu3 96.49(11) . .
O17 Gd1 Cu3 81.33(13) . .
O16 Gd1 Cu3 105.59(13) . .
O2 Gd1 Cu3 34.63(11) . .
O1 Gd1 Cu3 85.42(10) . .
O14 Gd1 Cu3 147.84(11) . .
O13 Gd1 Cu3 161.07(11) . .
O7 Gd1 Cu3 106.74(11) . .
N3 Gd1 Cu3 172.12(11) . .
O9 Gd1 Cu2 89.10(12) . .
O3 Gd1 Cu2 32.26(11) . .
O17 Gd1 Cu2 167.48(13) . .
O16 Gd1 Cu2 109.83(13) . .
O2 Gd1 Cu2 86.03(11) . .
O1 Gd1 Cu2 33.88(10) . .
O14 Gd1 Cu2 124.05(11) . .
O13 Gd1 Cu2 75.47(10) . .
O7 Gd1 Cu2 94.41(10) . .
N3 Gd1 Cu2 99.89(11) . .
Cu3 Gd1 Cu2 87.59(2) . .
O1 Cu1 O1 179.997(1) 2_666 .
O1 Cu1 O2 84.54(18) 2_666 2_666
O1 Cu1 O2 95.46(18) . 2_666
O1 Cu1 O2 95.46(19) 2_666 .
O1 Cu1 O2 84.53(18) . .
O2 Cu1 O2 180.0 2_666 .
O1 Cu1 Br1 97.30(13) 2_666 .
O1 Cu1 Br1 82.70(13) . .
O2 Cu1 Br1 90.75(13) 2_666 .
O2 Cu1 Br1 89.24(13) . .
O1 Cu1 Br1 82.70(13) 2_666 2_666
O1 Cu1 Br1 97.30(13) . 2_666
O2 Cu1 Br1 89.25(13) 2_666 2_666
O2 Cu1 Br1 90.76(13) . 2_666
Br1 Cu1 Br1 180.00(3) . 2_666
O1 Cu1 Gd1 137.62(13) 2_666 .
O1 Cu1 Gd1 42.38(13) . .
O2 Cu1 Gd1 137.81(13) 2_666 .
O2 Cu1 Gd1 42.19(12) . .
Br1 Cu1 Gd1 83.177(17) . .
Br1 Cu1 Gd1 96.823(17) 2_666 .
O1 Cu1 Gd1 42.38(13) 2_666 2_666
O1 Cu1 Gd1 137.62(13) . 2_666
O2 Cu1 Gd1 42.19(12) 2_666 2_666
O2 Cu1 Gd1 137.81(12) . 2_666
Br1 Cu1 Gd1 96.822(17) . 2_666
Br1 Cu1 Gd1 83.178(17) 2_666 2_666
Gd1 Cu1 Gd1 180.0 . 2_666
O3 Cu2 N1 94.4(2) . .
O3 Cu2 O1 85.49(19) . .
N1 Cu2 O1 175.1(2) . .
O3 Cu2 O4 166.3(2) . .
N1 Cu2 O4 83.9(2) . .
O1 Cu2 O4 95.1(2) . .
O3 Cu2 Br1 96.64(14) . .
N1 Cu2 Br1 100.57(18) . .
O1 Cu2 Br1 84.31(13) . .
O4 Cu2 Br1 97.07(15) . .
O3 Cu2 Gd1 41.42(13) . .
N1 Cu2 Gd1 135.69(18) . .
O1 Cu2 Gd1 44.61(14) . .
O4 Cu2 Gd1 139.36(14) . .
Br1 Cu2 Gd1 85.60(3) . .
O9 Cu3 O8 176.3(2) . .
O9 Cu3 N2 86.4(2) . .
O8 Cu3 N2 95.3(2) . .
O9 Cu3 O2 85.21(18) . .
O8 Cu3 O2 93.06(19) . .
N2 Cu3 O2 171.6(2) . .
O9 Cu3 Br1 84.33(15) . .
O8 Cu3 Br1 98.64(15) . .
N2 Cu3 Br1 96.99(16) . .
O2 Cu3 Br1 82.20(13) . .
O9 Cu3 Gd1 40.07(13) . .
O8 Cu3 Gd1 138.06(14) . .
N2 Cu3 Gd1 126.45(16) . .
O2 Cu3 Gd1 45.15(13) . .
Br1 Cu3 Gd1 81.53(2) . .
Cu2 Br1 Cu1 71.62(2) . .
Cu2 Br1 Cu3 105.27(3) . .
Cu1 Br1 Cu3 66.86(2) . .
Cu2 O1 Cu1 115.3(2) . .
Cu2 O1 Gd1 101.52(19) . .
Cu1 O1 Gd1 104.77(18) . .
Cu2 O1 H1 126(5) . .
Cu1 O1 H1 98(5) . .
Gd1 O1 H1 109(5) . .
Cu3 O2 Cu1 113.6(2) . .
Cu3 O2 Gd1 100.22(18) . .
Cu1 O2 Gd1 104.80(18) . .
Cu3 O2 H2 116(5) . .
Cu1 O2 H2 106(5) . .
Gd1 O2 H2 115(5) . .
C1 O3 Cu2 125.9(4) . .
C1 O3 Gd1 126.5(4) . .
Cu2 O3 Gd1 106.31(19) . .
O3 C1 C6 117.2(6) . .
O3 C1 C2 124.7(6) . .
C6 C1 C2 118.0(6) . .
C3 C2 C1 119.5(7) . .
C3 C2 C7 117.3(6) . .
C1 C2 C7 123.1(6) . .
C4 C3 C2 122.0(7) . .
C4 C3 H3A 119.0 . .
C2 C3 H3A 119.0 . .
C3 C4 C5 119.0(7) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 119.5(7) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
O7 C6 C5 123.9(6) . .
O7 C6 C1 114.1(6) . .
C5 C6 C1 121.9(6) . .
N1 C7 C2 125.2(6) . .
N1 C7 H7A 117.4 . .
C2 C7 H7A 117.4 . .
C7 N1 C8 120.4(6) . .
C7 N1 Cu2 125.6(5) . .
C8 N1 Cu2 114.0(4) . .
N1 C8 C9 105.9(5) . .
N1 C8 C10 113.5(6) . .
C9 C8 C10 110.2(6) . .
N1 C8 C11 108.5(6) . .
C9 C8 C11 109.1(6) . .
C10 C8 C11 109.5(6) . .
O4 C9 C8 108.4(6) . .
O4 C9 H9A 110.0 . .
C8 C9 H9A 110.0 . .
O4 C9 H9B 110.0 . .
C8 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C9 O4 Cu2 110.0(4) . .
C9 O4 H4 101(6) . .
Cu2 O4 H4 108(6) . .
O5 C10 C8 114.8(6) . .
O5 C10 H10A 108.6 . .
C8 C10 H10A 108.6 . .
O5 C10 H10B 108.6 . .
C8 C10 H10B 108.6 . .
H10A C10 H10B 107.5 . .
C10 O5 H5 104(8) . .
O6 C11 C8 111.6(6) . .
O6 C11 H11C 109.3 . .
C8 C11 H11C 109.3 . .
O6 C11 H11D 109.3 . .
C8 C11 H11D 109.3 . .
H11C C11 H11D 108.0 . .
C11 O6 H6 112(7) . .
C6 O7 C12 116.8(5) . .
C6 O7 Gd1 117.8(4) . .
C12 O7 Gd1 123.7(4) . .
O7 C12 H12A 109.5 . .
O7 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O7 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 O8 Cu3 124.6(4) . .
O8 C13 C14 125.4(6) . .
O8 C13 C18 116.2(6) . .
C14 C13 C18 118.4(6) . .
C13 C14 C15 119.5(6) . .
C13 C14 C19 124.4(6) . .
C15 C14 C19 116.1(6) . .
C16 C15 C14 121.2(7) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C15 C16 C17 120.2(7) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C16 C17 C18 119.7(7) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
O12 C18 C17 124.6(6) . .
O12 C18 C13 114.4(6) . .
C17 C18 C13 121.0(7) . .
N2 C19 C14 123.7(6) . .
N2 C19 H19A 118.2 . .
C14 C19 H19A 118.2 . .
C19 N2 C20 120.7(6) . .
C19 N2 Cu3 126.5(5) . .
C20 N2 Cu3 112.8(4) . .
N2 C20 C22 108.6(5) . .
N2 C20 C23 113.0(6) . .
C22 C20 C23 111.4(6) . .
N2 C20 C21 105.1(5) . .
C22 C20 C21 108.1(6) . .
C23 C20 C21 110.3(6) . .
O9 C21 C20 110.2(5) . .
O9 C21 H21A 109.6 . .
C20 C21 H21A 109.6 . .
O9 C21 H21B 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C21 O9 Cu3 109.8(4) . .
C21 O9 Gd1 137.4(4) . .
Cu3 O9 Gd1 107.7(2) . .
O10 C22 C20 112.8(6) . .
O10 C22 H22A 109.0 . .
C20 C22 H22A 109.0 . .
O10 C22 H22B 109.0 . .
C20 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C22 O10 H10 109.5 . .
O11B C23 C20 109.6(8) . .
O11A C23 C20 110.9(7) . .
O11A C23 H23A 109.5 . .
C20 C23 H23A 109.5 . .
O11A C23 H23B 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
O11B C23 H23C 109.7 . .
C20 C23 H23C 109.5 . .
O11B C23 H23D 109.6 . .
C20 C23 H23D 110.1 . .
H23C C23 H23D 108.2 . .
C23 O11A H11A 109.5 . .
C23 O11B H11B 109.5 . .
C18 O12 C24 116.9(6) . .
O12 C24 H24A 109.5 . .
O12 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O12 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O15 N3 O13 122.7(6) . .
O15 N3 O14 121.4(6) . .
O13 N3 O14 116.0(5) . .
N3 O13 Gd1 96.3(4) . .
N3 O14 Gd1 97.1(4) . .
Gd1 O16 H161 125(6) . .
Gd1 O16 H162 125(6) . .
H161 O16 H162 107(8) . .
Gd1 O17 H171 125(4) . .
Gd1 O17 H172 125(5) . .
H171 O17 H172 106(5) . .
O22A N21A O23A 120(2) . .
O22A N21A O21A 116(2) . .
O23A N21A O21A 122.8(17) . .
O23B N21B O22B 123.7(18) . .
O23B N21B O21B 117.5(19) . .
O22B N21B O21B 117.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O9 2.307(4) .
Gd1 O3 2.373(4) .
Gd1 O17 2.403(5) .
Gd1 O16 2.423(5) .
Gd1 O2 2.459(4) .
Gd1 O1 2.467(5) .
Gd1 O14 2.501(5) .
Gd1 O13 2.526(5) .
Gd1 O7 2.590(5) .
Gd1 N3 2.943(6) .
Gd1 Cu3 3.4130(8) .
Gd1 Cu2 3.4429(9) .
Cu1 O1 1.985(4) 2_666
Cu1 O1 1.986(4) .
Cu1 O2 1.994(5) 2_666
Cu1 O2 1.994(5) .
Cu1 Br1 2.8688(8) .
Cu1 Br1 2.8688(8) 2_666
Cu1 Gd1 3.5395(5) 2_666
Cu2 O3 1.915(5) .
Cu2 N1 1.934(6) .
Cu2 O1 1.959(4) .
Cu2 O4 1.982(5) .
Cu2 Br1 2.8261(11) .
Cu3 O9 1.909(5) .
Cu3 O8 1.911(5) .
Cu3 N2 1.921(6) .
Cu3 O2 1.971(5) .
Cu3 Br1 3.1389(11) .
O1 H1 0.89(4) .
O2 H2 0.93(4) .
O3 C1 1.323(8) .
C1 C6 1.398(9) .
C1 C2 1.420(9) .
C2 C3 1.396(10) .
C2 C7 1.447(10) .
C3 C4 1.367(12) .
C3 H3A 0.9500 .
C4 C5 1.421(11) .
C4 H4A 0.9500 .
C5 C6 1.381(10) .
C5 H5A 0.9500 .
C6 O7 1.379(8) .
C7 N1 1.293(9) .
C7 H7A 0.9500 .
N1 C8 1.495(8) .
C8 C9 1.518(11) .
C8 C10 1.526(10) .
C8 C11 1.536(11) .
C9 O4 1.459(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O4 H4 0.88(4) .
C10 O5 1.419(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O5 H5 0.90(4) .
C11 O6 1.429(9) .
C11 H11C 0.9900 .
C11 H11D 0.9900 .
O6 H6 0.91(4) .
O7 C12 1.439(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O8 C13 1.343(8) .
C13 C14 1.398(10) .
C13 C18 1.421(9) .
C14 C15 1.416(9) .
C14 C19 1.451(10) .
C15 C16 1.370(11) .
C15 H15A 0.9500 .
C16 C17 1.390(12) .
C16 H16A 0.9500 .
C17 C18 1.393(10) .
C17 H17A 0.9500 .
C18 O12 1.376(9) .
C19 N2 1.302(9) .
C19 H19A 0.9500 .
N2 C20 1.482(8) .
C20 C22 1.524(10) .
C20 C23 1.533(9) .
C20 C21 1.560(9) .
C21 O9 1.409(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O10 1.425(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O10 H10 0.8400 .
C23 O11B 1.422(16) .
C23 O11A 1.424(13) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 H23C 0.9701 .
C23 H23D 0.9700 .
O11A H11A 0.8400 .
O11B H11B 0.8400 .
O12 C24 1.416(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N3 O15 1.233(8) .
N3 O13 1.258(7) .
N3 O14 1.274(7) .
O16 H161 0.93(4) .
O16 H162 0.90(4) .
O17 H171 0.89(3) .
O17 H172 0.94(4) .
N21A O22A 1.222(18) .
N21A O23A 1.230(16) .
N21A O21A 1.287(15) .
N21B O23B 1.182(16) .
N21B O22B 1.230(16) .
N21B O21B 1.276(16) .
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
O1 H1 O8 0.89(4) 2.29(7) 2.880(7) 123(6) 2_666
O2 H2 O4 0.93(4) 2.24(6) 2.938(6) 132(6) 2_666
O4 H4 O8 0.88(4) 1.83(5) 2.627(7) 149(8) 2_666
O5 H5 O21A 0.90(4) 1.97(5) 2.864(18) 172(11) 1_665
O5 H5 O21B 0.90(4) 1.69(5) 2.59(2) 173(12) 1_665
O5 H5 Br2C 0.90(4) 2.41(7) 3.238(13) 152(11) 1_665
O6 H6 O33A 0.91(4) 1.82(5) 2.704(15) 162(11) .
O6 H6 O33B 0.91(4) 2.05(9) 2.75(2) 132(9) .
O10 H10 O5 0.84 2.07 2.895(8) 166.5 1_445
O11A H11A O34A 0.84 1.93 2.50(3) 124.5 2
O11B H11B O34B 0.84 1.92 2.73(3) 160.9 1_655
O16 H161 Br1 0.93(4) 2.35(5) 3.254(5) 162(8) 2_666
O16 H162 O6 0.90(4) 1.77(4) 2.663(7) 177(9) 1_455
O17 H171 O31 0.89(3) 1.94(4) 2.804(8) 165(9) .
O17 H172 O22A 0.94(4) 1.96(7) 2.74(3) 139(8) .
O17 H172 O23B 0.94(4) 1.73(5) 2.60(2) 153(8) .
O17 H172 Br2C 0.94(4) 2.52(5) 3.378(11) 152(7) .
