#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314541.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_4314541
loop_
_publ_author_name
'Qi-Bing Bo'
'Guo-Xin Sun'
'Dong-Ling Geng'
_publ_section_title
;
 Novel Three-Dimensional Pillared-Layer Ln(III)-Cu(I) Coordination
 Polymers Featuring Spindle-Shaped Heterometallic Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              561
_journal_page_last               571
_journal_paper_doi               10.1021/ic901730f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C51 H33 Cu3 Gd N9 O12, 4(H2 O)'
_chemical_formula_sum            'C51 H41 Cu3 Gd N9 O16'
_chemical_formula_weight         1383.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 105.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.550(5)
_cell_length_b                   10.400(2)
_cell_length_c                   21.530(4)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.79
_cell_volume                     5092.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25772
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.5981
_exptl_absorpt_correction_T_min  0.4006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         8959
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0427
_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)+(0.0850P)²+18.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                7667
_reflns_number_total             8959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901730f_si_002_5.cif
_cod_data_source_block           Gd-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5092.7(18)
_cod_database_code               4314541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21380(4) 0.33297(9) 0.29036(4) 0.0429(2) Uani 1 1 d . . .
Cu2 Cu 0.26912(4) 0.36309(9) 0.80522(4) 0.0469(2) Uani 1 1 d . . .
Cu3 Cu 0.31349(4) 0.95163(8) 0.62257(4) 0.0404(2) Uani 1 1 d . . .
Gd1 Gd 0.0000 0.22923(3) 0.2500 0.01999(12) Uani 1 2 d S . .
Gd2 Gd 0.5000 0.53171(4) 0.7500 0.02079(12) Uani 1 2 d S . .
C1 C -0.0320(3) 0.1233(7) 0.3828(3) 0.0357(14) Uani 1 1 d . . .
C2 C -0.0546(3) 0.0476(8) 0.4234(3) 0.0488(18) Uani 1 1 d . . .
H2 H -0.0442 0.0634 0.4675 0.059 Uiso 1 1 calc R . .
C3 C -0.0927(4) -0.0517(8) 0.3984(4) 0.057(2) Uani 1 1 d . . .
H3 H -0.1087 -0.1031 0.4249 0.068 Uiso 1 1 calc R . .
C4 C -0.1064(3) -0.0720(8) 0.3324(4) 0.0528(19) Uani 1 1 d . . .
H4 H -0.1306 -0.1400 0.3140 0.063 Uiso 1 1 calc R . .
C5 C -0.0837(3) 0.0096(6) 0.2946(3) 0.0329(14) Uani 1 1 d . . .
C6 C -0.0965(3) -0.0035(6) 0.2228(3) 0.0318(13) Uani 1 1 d . . .
C7 C -0.0099(3) 0.2339(7) 0.0966(3) 0.0376(15) Uani 1 1 d . . .
C8 C 0.0499(3) 0.5289(6) 0.2582(3) 0.0292(13) Uani 1 1 d . . .
C9 C 0.0517(3) 0.6617(6) 0.2592(4) 0.0466(18) Uani 1 1 d . . .
H9 H 0.0873 0.7051 0.2660 0.056 Uiso 1 1 calc R . .
C10 C 0.0000 0.7277(11) 0.2500 0.075(4) Uani 1 2 d S . .
H10 H 0.0000 0.8171 0.2500 0.090 Uiso 1 2 calc SR . .
C11 C 0.1028(2) 0.4451(6) 0.2648(3) 0.0267(12) Uani 1 1 d . . .
C12 C 0.3033(3) 0.3246(6) 0.0033(3) 0.0360(14) Uani 1 1 d . . .
H12 H 0.3370 0.3148 0.0369 0.043 Uiso 1 1 calc R . .
C13 C 0.2489(3) 0.3339(6) 0.0159(3) 0.0292(13) Uani 1 1 d . . .
C14 C 0.2418(3) 0.3259(6) 0.0827(3) 0.0308(13) Uani 1 1 d . . .
C15 C 0.1901(3) 0.2821(7) 0.0950(3) 0.0409(16) Uani 1 1 d . . .
H15 H 0.1591 0.2542 0.0615 0.049 Uiso 1 1 calc R . .
C16 C 0.1854(3) 0.2806(8) 0.1570(3) 0.0478(18) Uani 1 1 d . . .
H16 H 0.1504 0.2512 0.1645 0.057 Uiso 1 1 calc R . .
C17 C 0.2779(3) 0.3607(6) 0.1949(3) 0.0383(15) Uani 1 1 d . . .
H17 H 0.3084 0.3874 0.2293 0.046 Uiso 1 1 calc R . .
C18 C 0.2865(3) 0.3664(6) 0.1349(3) 0.0322(13) Uani 1 1 d . . .
H18 H 0.3218 0.3970 0.1289 0.039 Uiso 1 1 calc R . .
C19 C 0.1769(3) 0.2806(7) 0.4045(3) 0.0389(16) Uani 1 1 d . . .
H19 H 0.1407 0.2623 0.3762 0.047 Uiso 1 1 calc R . .
C20 C 0.2741(3) 0.3309(6) 0.4219(3) 0.0348(14) Uani 1 1 d . . .
H20 H 0.3062 0.3486 0.4056 0.042 Uiso 1 1 calc R . .
C21 C 0.2824(3) 0.3306(6) 0.4876(3) 0.0333(14) Uani 1 1 d . . .
H21 H 0.3194 0.3467 0.5148 0.040 Uiso 1 1 calc R . .
C22 C 0.1816(3) 0.2793(6) 0.4696(3) 0.0349(14) Uani 1 1 d . . .
H22 H 0.1489 0.2605 0.4847 0.042 Uiso 1 1 calc R . .
C23 C 0.2351(3) 0.3060(6) 0.5125(3) 0.0281(12) Uani 1 1 d . . .
C24 C 0.2418(3) 0.3109(6) 0.5826(3) 0.0297(13) Uani 1 1 d . . .
C25 C 0.1950(3) 0.3466(6) 0.6073(3) 0.0341(14) Uani 1 1 d . . .
H25 H 0.1582 0.3627 0.5798 0.041 Uiso 1 1 calc R . .
C26 C 0.2041(3) 0.3578(6) 0.6728(3) 0.0363(14) Uani 1 1 d . . .
H26 H 0.1723 0.3793 0.6888 0.044 Uiso 1 1 calc R . .
C27 C 0.3011(3) 0.3055(7) 0.6902(3) 0.0377(15) Uani 1 1 d . . .
H27 H 0.3380 0.2917 0.7182 0.045 Uiso 1 1 calc R . .
C28 C 0.2952(3) 0.2900(6) 0.6258(3) 0.0338(14) Uani 1 1 d . . .
H28 H 0.3274 0.2653 0.6112 0.041 Uiso 1 1 calc R . .
C29 C 0.3074(3) 0.3300(6) 0.9409(3) 0.0377(15) Uani 1 1 d . . .
H29 H 0.3443 0.3240 0.9330 0.045 Uiso 1 1 calc R . .
C30 C 0.2077(3) 0.3506(7) 0.9031(3) 0.0425(16) Uani 1 1 d . . .
H30 H 0.1745 0.3576 0.8687 0.051 Uiso 1 1 calc R . .
C31 C 0.2001(3) 0.3480(7) 0.9642(3) 0.0436(16) Uani 1 1 d . . .
H31 H 0.1628 0.3557 0.9708 0.052 Uiso 1 1 calc R . .
C32 C 0.2637(3) 0.9883(7) 0.2258(3) 0.0375(15) Uani 1 1 d . . .
H32 H 0.2333 0.9542 0.1934 0.045 Uiso 1 1 calc R . .
C33 C 0.2607(3) 0.9766(6) 0.2885(3) 0.0349(14) Uani 1 1 d . . .
H33 H 0.2294 0.9336 0.2981 0.042 Uiso 1 1 calc R . .
C34 C 0.3047(3) 1.0294(6) 0.3371(3) 0.0308(13) Uani 1 1 d . . .
C35 C 0.3496(3) 1.0937(7) 0.3193(3) 0.0443(17) Uani 1 1 d . . .
H35 H 0.3798 1.1317 0.3505 0.053 Uiso 1 1 calc R . .
C36 C 0.3035(3) 1.0166(6) 0.4055(3) 0.0310(13) Uani 1 1 d . . .
C37 C 0.2533(3) 0.9920(6) 0.4240(3) 0.0341(14) Uani 1 1 d . . .
H37 H 0.2178 0.9836 0.3930 0.041 Uiso 1 1 calc R . .
C38 C 0.2548(3) 0.9797(6) 0.4877(3) 0.0330(14) Uani 1 1 d . . .
H38 H 0.2201 0.9620 0.4989 0.040 Uiso 1 1 calc R . .
C39 C 0.3551(3) 1.0310(6) 0.4542(3) 0.0374(15) Uani 1 1 d . . .
H39 H 0.3903 1.0493 0.4441 0.045 Uiso 1 1 calc R . .
C40 C 0.3538(3) 1.0182(6) 0.5165(3) 0.0381(15) Uani 1 1 d . . .
H40 H 0.3887 1.0278 0.5485 0.046 Uiso 1 1 calc R . .
C41 C 0.3495(3) 0.8987(7) 0.7559(3) 0.0406(16) Uani 1 1 d . . .
H41 H 0.3795 0.8531 0.7450 0.049 Uiso 1 1 calc R . .
C42 C 0.4323(3) 0.7580(6) 0.6542(3) 0.0280(13) Uani 1 1 d . . .
C43 C 0.3976(3) 0.5013(7) 0.8273(3) 0.0377(15) Uani 1 1 d . . .
C44 C 0.4396(3) 0.5933(6) 0.8705(3) 0.0348(14) Uani 1 1 d . . .
C45 C 0.5210(3) 0.7190(6) 0.8790(3) 0.0329(14) Uani 1 1 d . . .
C46 C 0.5214(3) 0.7566(8) 0.9406(3) 0.0497(19) Uani 1 1 d . . .
H46 H 0.5497 0.8134 0.9635 0.060 Uiso 1 1 calc R . .
C47 C 0.4785(4) 0.7072(9) 0.9673(4) 0.061(2) Uani 1 1 d . . .
H47 H 0.4779 0.7300 1.0089 0.073 Uiso 1 1 calc R . .
C48 C 0.4370(3) 0.6249(8) 0.9325(3) 0.0502(19) Uani 1 1 d . . .
H48 H 0.4079 0.5910 0.9498 0.060 Uiso 1 1 calc R . .
C49 C 0.4454(3) 0.3180(7) 0.6408(3) 0.0371(15) Uani 1 1 d . . .
C50 C 0.4740(3) 0.2336(6) 0.6966(3) 0.0436(17) Uani 1 1 d . . .
C51 C 0.4730(4) 0.1021(8) 0.6957(5) 0.079(3) Uani 1 1 d . . .
H51 H 0.4542 0.0579 0.6586 0.094 Uiso 1 1 calc R . .
C52 C 0.5000 0.0375(13) 0.7500 0.113(8) Uani 1 2 d S . .
H52 H 0.5000 -0.0519 0.7500 0.136 Uiso 1 2 calc SR . .
N1 N 0.2282(2) 0.3190(5) 0.2074(2) 0.0359(12) Uani 1 1 d . . .
N2 N 0.2223(2) 0.3071(5) 0.3803(2) 0.0327(12) Uani 1 1 d . . .
N3 N 0.2568(3) 0.3394(5) 0.7150(2) 0.0387(13) Uani 1 1 d . . .
N4 N 0.2598(2) 0.3435(5) 0.8906(2) 0.0355(12) Uani 1 1 d . . .
N5 N 0.4812(2) 0.6388(5) 0.8456(2) 0.0303(11) Uani 1 1 d . . .
N6 N 0.5000 0.2978(7) 0.7500 0.0359(17) Uani 1 2 d S . .
N7 N 0.3043(3) 0.9922(5) 0.5339(2) 0.0363(12) Uani 1 1 d . . .
N8 N 0.0000 0.4657(7) 0.2500 0.0294(16) Uani 1 2 d S . .
N9 N 0.3085(2) 0.9535(5) 0.7091(2) 0.0362(12) Uani 1 1 d . . .
N10 N -0.0468(2) 0.1046(5) 0.3195(2) 0.0312(11) Uani 1 1 d . . .
O1 O 0.3518(2) 0.4756(7) 0.8422(2) 0.0646(17) Uani 1 1 d . . .
O2 O 0.4124(2) 0.4650(5) 0.7786(2) 0.0420(11) Uani 1 1 d . . .
O3 O 0.4453(2) 0.4366(5) 0.6529(2) 0.0444(11) Uani 1 1 d . . .
O4 O 0.4227(2) 0.2658(5) 0.5882(2) 0.0538(14) Uani 1 1 d . . .
O5 O 0.4348(2) 0.7029(4) 0.7059(2) 0.0361(10) Uani 1 1 d . . .
O6 O 0.3970(2) 0.8418(5) 0.6280(2) 0.0405(11) Uani 1 1 d . . .
O7 O 0.09362(18) 0.3269(4) 0.25898(19) 0.0319(9) Uani 1 1 d . . .
O8 O 0.15220(18) 0.4974(4) 0.2752(2) 0.0339(10) Uani 1 1 d . . .
O9 O -0.0674(2) 0.0709(4) 0.1963(2) 0.0383(10) Uani 1 1 d . . .
O10 O -0.1329(2) -0.0842(5) 0.1949(2) 0.0481(12) Uani 1 1 d . . .
O11 O -0.0233(2) 0.2955(4) 0.1403(2) 0.0379(10) Uani 1 1 d . . .
O12 O -0.0272(3) 0.2595(6) 0.0378(2) 0.0676(17) Uani 1 1 d . . .
O13 O 0.1069(4) 0.9492(13) 0.4401(4) 0.123(4) Uani 1 1 d D . .
O14 O 0.0345(5) 0.7262(11) 0.4438(5) 0.132(4) Uani 1 1 d D . .
O15 O 0.9197(4) 0.5055(8) 0.4950(4) 0.105(3) Uani 1 1 d D . .
O16 O 0.9495(6) 0.5291(10) 0.3811(4) 0.154(5) Uani 1 1 d D . .
H1W H 0.111(4) 0.990(8) 0.409(3) 0.080 Uiso 1 1 d D . .
H2W H 0.080(3) 0.897(8) 0.432(4) 0.080 Uiso 1 1 d D . .
H3W H 0.006(2) 0.740(10) 0.458(4) 0.080 Uiso 1 1 d D . .
H4W H 0.027(3) 0.697(10) 0.407(2) 0.080 Uiso 1 1 d D . .
H5W H 0.928(5) 0.533(7) 0.5327(11) 0.080 Uiso 1 1 d D . .
H6W H 0.938(4) 0.436(4) 0.491(4) 0.080 Uiso 1 1 d D . .
H7W H 0.954(4) 0.551(8) 0.4188(15) 0.080 Uiso 1 1 d D . .
H8W H 0.973(3) 0.474(8) 0.376(4) 0.080 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
N1 Cu1 N2 159.9(2) . . ?
N1 Cu1 O8 100.9(2) . . ?
N2 Cu1 O8 98.65(19) . . ?
N3 Cu2 N4 159.9(2) . . ?
N3 Cu2 O1 108.7(2) . . ?
N4 Cu2 O1 91.1(2) . . ?
N9 Cu3 N7 163.4(2) . . ?
N9 Cu3 O6 103.3(2) . . ?
N7 Cu3 O6 92.0(2) . . ?
O9 Gd1 O9 91.9(2) . 2 ?
O9 Gd1 O11 76.36(16) . . ?
O9 Gd1 O11 129.63(15) 2 . ?
O9 Gd1 O11 129.63(15) . 2 ?
O9 Gd1 O11 76.36(16) 2 2 ?
O11 Gd1 O11 146.4(2) . 2 ?
O9 Gd1 O7 145.27(14) . . ?
O9 Gd1 O7 76.64(15) 2 . ?
O11 Gd1 O7 85.87(15) . . ?
O11 Gd1 O7 79.98(15) 2 . ?
O9 Gd1 O7 76.64(15) . 2 ?
O9 Gd1 O7 145.27(14) 2 2 ?
O11 Gd1 O7 79.98(15) . 2 ?
O11 Gd1 O7 85.87(15) 2 2 ?
O7 Gd1 O7 129.7(2) . 2 ?
O9 Gd1 N10 71.58(15) . 2 ?
O9 Gd1 N10 65.14(16) 2 2 ?
O11 Gd1 N10 64.67(16) . 2 ?
O11 Gd1 N10 137.24(16) 2 2 ?
O7 Gd1 N10 73.87(15) . 2 ?
O7 Gd1 N10 136.73(15) 2 2 ?
O9 Gd1 N10 65.14(16) . . ?
O9 Gd1 N10 71.58(15) 2 . ?
O11 Gd1 N10 137.24(16) . . ?
O11 Gd1 N10 64.67(16) 2 . ?
O7 Gd1 N10 136.73(15) . . ?
O7 Gd1 N10 73.87(15) 2 . ?
N10 Gd1 N10 116.0(2) 2 . ?
O9 Gd1 N8 134.03(11) . . ?
O9 Gd1 N8 134.03(12) 2 . ?
O11 Gd1 N8 73.19(11) . . ?
O11 Gd1 N8 73.19(11) 2 . ?
O7 Gd1 N8 64.85(10) . . ?
O7 Gd1 N8 64.85(10) 2 . ?
N10 Gd1 N8 121.98(12) 2 . ?
N10 Gd1 N8 121.98(12) . . ?
O3 Gd2 O3 130.6(2) . 2_656 ?
O3 Gd2 O5 144.18(15) . 2_656 ?
O3 Gd2 O5 79.28(17) 2_656 2_656 ?
O3 Gd2 O5 79.28(17) . . ?
O3 Gd2 O5 144.18(15) 2_656 . ?
O5 Gd2 O5 83.2(2) 2_656 . ?
O3 Gd2 O2 87.67(17) . 2_656 ?
O3 Gd2 O2 78.42(16) 2_656 2_656 ?
O5 Gd2 O2 79.10(16) 2_656 2_656 ?
O5 Gd2 O2 128.37(15) . 2_656 ?
O3 Gd2 O2 78.42(16) . . ?
O3 Gd2 O2 87.67(17) 2_656 . ?
O5 Gd2 O2 128.37(15) 2_656 . ?
O5 Gd2 O2 79.10(16) . . ?
O2 Gd2 O2 146.4(2) 2_656 . ?
O3 Gd2 N6 65.30(12) . . ?
O3 Gd2 N6 65.30(12) 2_656 . ?
O5 Gd2 N6 138.39(11) 2_656 . ?
O5 Gd2 N6 138.39(11) . . ?
O2 Gd2 N6 73.22(12) 2_656 . ?
O2 Gd2 N6 73.22(12) . . ?
O3 Gd2 N5 138.33(17) . . ?
O3 Gd2 N5 68.17(16) 2_656 . ?
O5 Gd2 N5 64.44(15) 2_656 . ?
O5 Gd2 N5 76.11(15) . . ?
O2 Gd2 N5 133.84(16) 2_656 . ?
O2 Gd2 N5 64.32(16) . . ?
N6 Gd2 N5 116.68(12) . . ?
O3 Gd2 N5 68.18(16) . 2_656 ?
O3 Gd2 N5 138.33(17) 2_656 2_656 ?
O5 Gd2 N5 76.11(15) 2_656 2_656 ?
O5 Gd2 N5 64.44(15) . 2_656 ?
O2 Gd2 N5 64.32(16) 2_656 2_656 ?
O2 Gd2 N5 133.84(16) . 2_656 ?
N6 Gd2 N5 116.68(12) . 2_656 ?
N5 Gd2 N5 126.6(2) . 2_656 ?
N10 C1 C2 121.5(6) . . ?
N10 C1 C7 113.0(5) . 2 ?
C2 C1 C7 125.4(6) . 2 ?
C3 C2 C1 119.8(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 117.9(7) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N10 C5 C4 122.1(6) . . ?
N10 C5 C6 114.6(5) . . ?
C4 C5 C6 123.2(6) . . ?
O10 C6 O9 125.7(6) . . ?
O10 C6 C5 119.3(6) . . ?
O9 C6 C5 115.0(5) . . ?
O11 C7 O12 125.0(7) . . ?
O11 C7 C1 116.5(5) . 2 ?
O12 C7 C1 118.4(6) . 2 ?
N8 C8 C9 121.6(6) . . ?
N8 C8 C11 114.4(5) . . ?
C9 C8 C11 123.9(6) . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C9 119.7(10) . 2 ?
C9 C10 H10 120.1 . . ?
C9 C10 H10 120.1 2 . ?
O7 C11 O8 125.1(5) . . ?
O7 C11 C8 116.5(5) . . ?
O8 C11 C8 118.5(5) . . ?
C29 C12 C13 119.6(6) 1_554 . ?
C29 C12 H12 120.2 1_554 . ?
C13 C12 H12 120.2 . . ?
C12 C13 C31 117.9(5) . 1_554 ?
C12 C13 C14 121.8(5) . . ?
C31 C13 C14 120.3(6) 1_554 . ?
C15 C14 C18 117.6(5) . . ?
C15 C14 C13 121.6(6) . . ?
C18 C14 C13 120.8(5) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
N1 C16 C15 123.6(7) . . ?
N1 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N1 C17 C18 123.9(6) . . ?
N1 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C17 C18 C14 119.1(6) . . ?
C17 C18 H18 120.4 . . ?
C14 C18 H18 120.4 . . ?
N2 C19 C22 122.6(6) . . ?
N2 C19 H19 118.7 . . ?
C22 C19 H19 118.7 . . ?
N2 C20 C21 123.4(6) . . ?
N2 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C20 C21 C23 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C23 C21 H21 120.5 . . ?
C19 C22 C23 119.6(6) . . ?
C19 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C21 C23 C22 117.8(5) . . ?
C21 C23 C24 120.6(5) . . ?
C22 C23 C24 121.6(5) . . ?
C28 C24 C25 117.4(5) . . ?
C28 C24 C23 121.4(5) . . ?
C25 C24 C23 121.0(5) . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N3 C26 C25 123.4(6) . . ?
N3 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N3 C27 C28 123.4(6) . . ?
N3 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C24 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C24 C28 H28 119.9 . . ?
N4 C29 C12 122.3(6) . 1_556 ?
N4 C29 H29 118.9 . . ?
C12 C29 H29 118.8 1_556 . ?
N4 C30 C31 123.4(6) . . ?
N4 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C13 119.1(6) . 1_556 ?
C30 C31 H31 120.5 . . ?
C13 C31 H31 120.4 1_556 . ?
N9 C32 C33 123.1(6) 4_575 . ?
N9 C32 H32 118.4 4_575 . ?
C33 C32 H32 118.4 . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 117.3(6) . . ?
C33 C34 C36 120.8(6) . . ?
C35 C34 C36 121.9(6) . . ?
C41 C35 C34 120.0(6) 4_575 . ?
C41 C35 H35 120.0 4_575 . ?
C34 C35 H35 120.0 . . ?
C37 C36 C39 117.0(6) . . ?
C37 C36 C34 123.0(6) . . ?
C39 C36 C34 120.0(6) . . ?
C36 C37 C38 120.7(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N7 C38 C37 122.1(6) . . ?
N7 C38 H38 119.0 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C36 119.7(6) . . ?
C40 C39 H39 120.2 . . ?
C36 C39 H39 120.2 . . ?
N7 C40 C39 122.7(6) . . ?
N7 C40 H40 118.6 . . ?
C39 C40 H40 118.7 . . ?
N9 C41 C35 123.0(6) . 4_576 ?
N9 C41 H41 118.5 . . ?
C35 C41 H41 118.5 4_576 . ?
O6 C42 O5 127.5(6) . . ?
O6 C42 C45 117.1(5) . 2_656 ?
O5 C42 C45 115.4(5) . 2_656 ?
O1 C43 O2 127.5(6) . . ?
O1 C43 C44 117.0(6) . . ?
O2 C43 C44 115.5(5) . . ?
N5 C44 C48 121.8(6) . . ?
N5 C44 C43 114.4(5) . . ?
C48 C44 C43 123.8(6) . . ?
N5 C45 C46 122.0(6) . . ?
N5 C45 C42 114.3(5) . 2_656 ?
C46 C45 C42 123.6(6) . 2_656 ?
C45 C46 C47 118.0(7) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C44 118.1(6) . . ?
C47 C48 H48 120.9 . . ?
C44 C48 H48 121.0 . . ?
O4 C49 O3 126.3(7) . . ?
O4 C49 C50 118.1(6) . . ?
O3 C49 C50 115.5(5) . . ?
N6 C50 C51 120.9(8) . . ?
N6 C50 C49 114.1(6) . . ?
C51 C50 C49 124.9(7) . . ?
C52 C51 C50 118.9(9) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C51 C52 C51 120.5(12) . 2_656 ?
C51 C52 H52 119.8 . . ?
C51 C52 H52 119.8 2_656 . ?
C16 N1 C17 116.7(5) . . ?
C16 N1 Cu1 120.1(5) . . ?
C17 N1 Cu1 122.7(4) . . ?
C19 N2 C20 117.5(5) . . ?
C19 N2 Cu1 122.7(4) . . ?
C20 N2 Cu1 119.3(4) . . ?
C27 N3 C26 116.5(5) . . ?
C27 N3 Cu2 120.8(5) . . ?
C26 N3 Cu2 122.7(5) . . ?
C30 N4 C29 117.7(5) . . ?
C30 N4 Cu2 122.0(4) . . ?
C29 N4 Cu2 120.2(4) . . ?
C44 N5 C45 120.1(5) . . ?
C44 N5 Gd2 119.2(4) . . ?
C45 N5 Gd2 118.8(4) . . ?
C50 N6 C50 119.9(8) . 2_656 ?
C50 N6 Gd2 120.0(4) . . ?
C50 N6 Gd2 120.0(4) 2_656 . ?
C38 N7 C40 117.9(5) . . ?
C38 N7 Cu3 125.3(5) . . ?
C40 N7 Cu3 116.2(4) . . ?
C8 N8 C8 120.1(7) . 2 ?
C8 N8 Gd1 119.9(4) . . ?
C8 N8 Gd1 119.9(4) 2 . ?
C41 N9 C32 117.2(5) . 4_576 ?
C41 N9 Cu3 121.4(4) . . ?
C32 N9 Cu3 121.4(4) 4_576 . ?
C1 N10 C5 119.4(5) . . ?
C1 N10 Gd1 120.5(4) . . ?
C5 N10 Gd1 119.8(4) . . ?
C43 O1 Cu2 139.6(5) . . ?
C43 O2 Gd2 125.0(4) . . ?
C49 O3 Gd2 124.2(4) . . ?
C42 O5 Gd2 125.5(4) . . ?
C42 O6 Cu3 148.9(4) . . ?
C11 O7 Gd1 123.9(4) . . ?
C11 O8 Cu1 103.5(4) . . ?
C6 O9 Gd1 125.3(4) . . ?
C7 O11 Gd1 124.1(4) . . ?
H1W O13 H2W 115(8) . . ?
H3W O14 H4W 116(7) . . ?
H5W O15 H6W 113(8) . . ?
H7W O16 H8W 114(8) . . ?
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
Cu1 N1 1.909(5) . ?
Cu1 N2 1.913(5) . ?
Cu1 O8 2.212(4) . ?
Cu2 N3 1.905(5) . ?
Cu2 N4 1.918(5) . ?
Cu2 O1 2.234(5) . ?
Cu3 N9 1.897(5) . ?
Cu3 N7 1.912(5) . ?
Cu3 O6 2.251(4) . ?
Gd1 O9 2.369(4) . ?
Gd1 O9 2.369(4) 2 ?
Gd1 O11 2.384(4) . ?
Gd1 O11 2.384(4) 2 ?
Gd1 O7 2.389(4) . ?
Gd1 O7 2.389(4) 2 ?
Gd1 N10 2.448(5) 2 ?
Gd1 N10 2.448(5) . ?
Gd1 N8 2.459(7) . ?
Gd2 O3 2.368(4) . ?
Gd2 O3 2.368(4) 2_656 ?
Gd2 O5 2.382(4) 2_656 ?
Gd2 O5 2.382(4) . ?
Gd2 O2 2.405(4) 2_656 ?
Gd2 O2 2.405(4) . ?
Gd2 N6 2.432(8) . ?
Gd2 N5 2.479(5) . ?
Gd2 N5 2.479(5) 2_656 ?
C1 N10 1.330(8) . ?
C1 C2 1.382(9) . ?
C1 C7 1.505(10) 2 ?
C2 C3 1.383(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(9) . ?
C4 H4 0.9300 . ?
C5 N10 1.333(8) . ?
C5 C6 1.502(9) . ?
C6 O10 1.238(7) . ?
C6 O9 1.265(8) . ?
C7 O11 1.245(8) . ?
C7 O12 1.254(8) . ?
C7 C1 1.505(10) 2 ?
C8 N8 1.317(7) . ?
C8 C9 1.382(9) . ?
C8 C11 1.497(8) . ?
C9 C10 1.367(9) . ?
C9 H9 0.9300 . ?
C10 C9 1.367(9) 2 ?
C10 H10 0.9300 . ?
C11 O7 1.249(7) . ?
C11 O8 1.252(7) . ?
C12 C29 1.374(8) 1_554 ?
C12 C13 1.380(9) . ?
C12 H12 0.9300 . ?
C13 C31 1.384(9) 1_554 ?
C13 C14 1.493(8) . ?
C14 C15 1.388(9) . ?
C14 C18 1.391(9) . ?
C15 C16 1.367(9) . ?
C15 H15 0.9300 . ?
C16 N1 1.337(9) . ?
C16 H16 0.9300 . ?
C17 N1 1.339(9) . ?
C17 C18 1.358(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.332(8) . ?
C19 C22 1.379(8) . ?
C19 H19 0.9300 . ?
C20 N2 1.336(8) . ?
C20 C21 1.376(8) . ?
C20 H20 0.9300 . ?
C21 C23 1.380(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.478(8) . ?
C24 C28 1.374(9) . ?
C24 C25 1.390(8) . ?
C25 C26 1.375(8) . ?
C25 H25 0.9300 . ?
C26 N3 1.347(9) . ?
C26 H26 0.9300 . ?
C27 N3 1.339(8) . ?
C27 C28 1.366(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.347(8) . ?
C29 C12 1.374(8) 1_556 ?
C29 H29 0.9300 . ?
C30 N4 1.326(9) . ?
C30 C31 1.373(9) . ?
C30 H30 0.9300 . ?
C31 C13 1.384(9) 1_556 ?
C31 H31 0.9300 . ?
C32 N9 1.342(8) 4_575 ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(9) . ?
C34 C36 1.487(8) . ?
C35 C41 1.366(9) 4_575 ?
C35 H35 0.9300 . ?
C36 C37 1.366(9) . ?
C36 C39 1.392(9) . ?
C37 C38 1.367(8) . ?
C37 H37 0.9300 . ?
C38 N7 1.328(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.355(9) . ?
C39 H39 0.9300 . ?
C40 N7 1.343(9) . ?
C40 H40 0.9300 . ?
C41 N9 1.331(8) . ?
C41 C35 1.366(9) 4_576 ?
C41 H41 0.9300 . ?
C42 O6 1.235(7) . ?
C42 O5 1.238(7) . ?
C42 C45 1.516(8) 2_656 ?
C43 O1 1.231(8) . ?
C43 O2 1.244(8) . ?
C43 C44 1.511(9) . ?
C44 N5 1.321(8) . ?
C44 C48 1.391(9) . ?
C45 N5 1.321(8) . ?
C45 C46 1.380(9) . ?
C45 C42 1.516(8) 2_656 ?
C46 C47 1.385(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.367(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 O4 1.244(8) . ?
C49 O3 1.261(8) . ?
C49 C50 1.498(10) . ?
C50 N6 1.334(8) . ?
C50 C51 1.368(11) . ?
C51 C52 1.355(11) . ?
C51 H51 0.9300 . ?
C52 C51 1.355(11) 2_656 ?
C52 H52 0.9300 . ?
N6 C50 1.334(8) 2_656 ?
N8 C8 1.317(7) 2 ?
N9 C32 1.342(8) 4_576 ?
O13 H1W 0.82(8) . ?
O13 H2W 0.82(8) . ?
O14 H3W 0.82(6) . ?
O14 H4W 0.82(5) . ?
O15 H5W 0.84(4) . ?
O15 H6W 0.86(7) . ?
O16 H7W 0.82(4) . ?
O16 H8W 0.82(8) . ?
