#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:57:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178926 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/55/4115593.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_4115593
loop_
_publ_author_name
'Annabel D. Cutland'
'Jason A. Halfen'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_section_title
;
 Chiral 15-Metallacrown-5 Complexes Differentially Bind Carboxylate Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6211
_journal_page_last               6212
_journal_paper_doi               10.1021/ja015610t
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C107 H128 Cu10 Gd2 N20 O43'
_chemical_formula_weight         3332.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.185(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.098(3)
_cell_length_b                   28.257(6)
_cell_length_c                   16.887(3)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.16
_cell_volume                     7042(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60507
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             3342
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(13)
_refine_ls_extinction_coef       0.00067(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1730
_refine_ls_number_reflns         23826
_refine_ls_number_restraints     742
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0610
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                17837
_reflns_number_total             23826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja015610t_s1_3.cif
_cod_data_source_block           ac1093b_compound2a
_cod_database_code               4115593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Gd1 Gd 0.03332(3) 0.7113(2) 0.76646(3) 0.03056(15) Uani 1 1 d .
Gd2 Gd 0.64636(3) 0.6965(2) 1.10692(3) 0.03267(15) Uani 1 1 d .
Cu1 Cu 0.03018(9) 0.8463(2) 0.73940(10) 0.0415(4) Uani 1 1 d .
Cu2 Cu 0.26524(9) 0.7499(2) 0.72457(9) 0.0376(4) Uani 1 1 d .
Cu3 Cu 0.17650(9) 0.5990(2) 0.75829(10) 0.0431(4) Uani 1 1 d .
Cu4 Cu -0.10308(9) 0.6039(2) 0.81890(9) 0.0413(4) Uani 1 1 d .
Cu5 Cu -0.19186(9) 0.7583(2) 0.81679(9) 0.0380(4) Uani 1 1 d .
Cu6 Cu 0.86542(9) 0.7341(2) 1.03747(9) 0.0378(4) Uani 1 1 d .
Cu7 Cu 0.62836(9) 0.8306(2) 1.05366(9) 0.0418(4) Uani 1 1 d .
Cu8 Cu 0.40868(9) 0.7412(2) 1.12825(9) 0.0393(4) Uani 1 1 d .
Cu9 Cu 0.50660(11) 0.5886(2) 1.15046(13) 0.0613(5) Uani 1 1 d .
Cu10 Cu 0.78069(10) 0.5829(2) 1.08025(10) 0.0466(4) Uani 1 1 d .
O1 O 0.1388(5) 0.8742(4) 0.7204(6) 0.049(2) Uani 1 1 d .
O2 O 0.0979(5) 0.7887(4) 0.7594(5) 0.040(2) Uani 1 1 d .
O3 O 0.3483(5) 0.6994(4) 0.7187(5) 0.046(2) Uani 1 1 d .
O4 O 0.1833(5) 0.7013(4) 0.7419(4) 0.0362(18) Uani 1 1 d .
O5 O 0.1260(6) 0.5419(4) 0.7887(8) 0.081(4) Uani 1 1 d .
O6 O 0.0715(5) 0.6297(4) 0.7803(5) 0.046(2) Uani 1 1 d .
O7 O -0.2191(5) 0.6185(4) 0.8392(5) 0.043(2) Uani 1 1 d .
O8 O -0.0808(5) 0.6719(4) 0.8257(5) 0.0361(19) Uani 1 1 d .
O9 O -0.2130(5) 0.8236(4) 0.7925(5) 0.049(2) Uani 1 1 d .
O10 O -0.0791(5) 0.7687(4) 0.7849(5) 0.043(2) Uani 1 1 d .
O11 O 0.8703(5) 0.7998(4) 1.0069(5) 0.049(2) Uani 1 1 d .
O12 O 0.7397(5) 0.7480(4) 1.0367(4) 0.0337(18) Uani 1 1 d .
O13 O 0.5284(5) 0.8614(4) 1.0846(6) 0.053(2) Uani 1 1 d .
O14 O 0.5789(5) 0.7742(4) 1.0898(5) 0.046(2) Uani 1 1 d .
O15 O 0.3288(6) 0.6942(4) 1.1530(6) 0.062(3) Uani 1 1 d .
O16 O 0.4934(5) 0.6916(4) 1.1297(4) 0.041(2) Uani 1 1 d .
O17 O 0.5655(6) 0.5282(4) 1.1525(7) 0.065(3) Uani 1 1 d .
O18 O 0.6133(5) 0.6142(4) 1.1242(5) 0.044(2) Uani 1 1 d .
O19 O 0.8971(5) 0.5935(4) 1.0552(5) 0.050(2) Uani 1 1 d .
O20 O 0.7723(5) 0.6502(4) 1.0819(5) 0.0367(19) Uani 1 1 d .
O100 O -0.3344(6) 0.6869(5) 0.2536(5) 0.065(3) Uani 1 1 d .
O101 O -0.2335(5) 0.7323(4) 0.2132(5) 0.048(2) Uani 1 1 d .
O102 O -0.0817(8) 0.6791(4) 0.6520(5) 0.078(4) Uani 1 1 d .
O103 O 0.0081(6) 0.7348(4) 0.6225(5) 0.049(2) Uani 1 1 d .
O200 O 0.5780(4) 0.6757(4) 0.9764(4) 0.0345(18) Uani 1 1 d .
O201 O 0.5162(5) 0.6086(4) 0.9276(6) 0.051(2) Uani 1 1 d .
O202 O 0.1709(5) 0.7826(4) 0.9724(6) 0.053(2) Uani 1 1 d .
O203 O 0.0962(4) 0.7246(3) 0.9033(4) 0.0320(18) Uani 1 1 d .
O300 O 0.6023(15) 0.5966(12) 1.3004(17) 0.061(8) Uani 0.33 1 d P
O301 O 0.2873(18) 0.5150(10) 0.9922(17) 0.057(7) Uani 0.33 1 d PU
O302 O 0.8086(19) 0.4467(11) 0.8835(18) 0.066(8) Uani 0.33 1 d PU
O303 O 0.1317(19) 0.8193(11) 0.4291(18) 0.063(8) Uani 0.33 1 d PU
O304 O 0.0400(11) 0.8316(7) 1.2703(14) 0.073(7) Uani 0.50 1 d P
O305 O -0.1774(8) 0.6028(5) 0.6774(6) 0.088(4) Uani 1 1 d .
O306 O -0.0204(10) 0.8357(5) 0.5929(8) 0.114(4) Uani 1 1 d U
O307 O 0.9985(14) 0.5124(8) 1.0353(16) 0.086(8) Uani 0.50 1 d P
O308 O 0.0552(10) 0.9245(6) 0.9025(9) 0.041(4) Uani 0.50 1 d P
O309 O 0.1508(9) 0.8517(7) 1.1549(12) 0.058(5) Uani 0.50 1 d P
O310 O 0.5077(9) 0.8110(6) 0.8257(11) 0.045(4) Uani 0.50 1 d P
O311 O 0.2137(14) 0.6591(8) 0.5265(10) 0.072(6) Uani 0.50 1 d P
O312 O 0.6785(12) 0.4765(6) 0.9354(10) 0.052(5) Uani 0.50 1 d P
O313 O 0.1751(10) 0.7498(8) 0.5603(9) 0.054(5) Uani 0.50 1 d P
O314 O 0.5173(10) 0.9473(6) 0.9088(11) 0.047(4) Uani 0.50 1 d PU
O315 O 0.2366(9) 0.8752(6) 0.9335(9) 0.037(4) Uani 0.50 1 d P
O316 O 0.4915(11) 0.9553(6) 1.0702(12) 0.053(4) Uani 0.50 1 d PU
O317 O 0.0341(8) 0.8410(5) 0.9909(8) 0.027(3) Uani 0.50 1 d PU
O318 O 0.6893(5) 0.5722(4) 0.9404(5) 0.046(2) Uani 1 1 d .
O319 O -0.3505(6) 0.8791(4) 0.8238(7) 0.041(3) Uani 0.75 1 d P
O320 O 0.4021(7) 0.5324(4) 0.8895(6) 0.041(3) Uani 0.75 1 d P
O321 O 0.1117(17) 0.5972(6) 0.6044(10) 0.076(7) Uani 0.50 1 d P
O322 O 0.9266(5) 0.7533(4) 1.1807(5) 0.051(2) Uani 1 1 d .
O323 O 0.4090(10) 0.8671(6) 0.8978(9) 0.039(4) Uani 0.50 1 d P
O324 O -0.2990(10) 0.9743(6) 0.8160(10) 0.042(4) Uani 0.50 1 d PU
N1 N 0.3344(7) 0.8042(4) 0.6975(7) 0.050(3) Uani 1 1 d .
H1A H 0.3909 0.8040 0.7311 0.060 Uiso 1 1 calc R
H1B H 0.3420 0.8007 0.6452 0.060 Uiso 1 1 calc R
N2 N 0.1844(6) 0.7969(4) 0.7411(6) 0.044(3) Uani 1 1 d .
N3 N 0.2958(6) 0.5745(5) 0.7421(7) 0.054(3) Uani 1 1 d .
H3A H 0.3218 0.5561 0.7858 0.065 Uiso 1 1 calc R
H3B H 0.2865 0.5558 0.6965 0.065 Uiso 1 1 calc R
N4 N 0.2272(7) 0.6593(4) 0.7422(6) 0.038(2) Uani 1 1 d .
N5 N -0.1041(9) 0.5324(5) 0.8285(10) 0.087(4) Uani 1 1 d U
H5A H -0.1231 0.5239 0.8748 0.104 Uiso 1 1 calc R
H5B H -0.1439 0.5198 0.7848 0.104 Uiso 1 1 calc R
N6 N 0.0156(7) 0.5938(4) 0.7992(7) 0.051(3) Uani 1 1 d .
N7 N -0.3033(6) 0.7387(5) 0.8552(6) 0.045(3) Uani 1 1 d .
H7A H -0.2961 0.7443 0.9099 0.053 Uiso 1 1 calc R
H7B H -0.3528 0.7555 0.8283 0.053 Uiso 1 1 calc R
N8 N -0.1620(6) 0.6940(4) 0.8336(5) 0.041(2) Uani 1 1 d .
N9 N -0.0497(6) 0.9049(4) 0.7364(8) 0.054(3) Uani 1 1 d .
H9A H -0.0281 0.9235 0.7811 0.065 Uiso 1 1 calc R
H9B H -0.0481 0.9224 0.6908 0.065 Uiso 1 1 calc R
N10 N -0.0749(6) 0.8155(4) 0.7625(6) 0.043(3) Uani 1 1 d .
N11 N 0.6851(7) 0.8826(5) 1.0018(7) 0.057(3) Uani 1 1 d .
H11A H 0.6585 0.8844 0.9476 0.068 Uiso 1 1 calc R
H11B H 0.6767 0.9111 1.0256 0.068 Uiso 1 1 calc R
N12 N 0.7277(6) 0.7949(4) 1.0310(6) 0.037(2) Uani 1 1 d .
N13 N 0.3288(6) 0.7976(4) 1.1172(6) 0.046(3) Uani 1 1 d .
H13A H 0.2882 0.7966 1.0682 0.055 Uiso 1 1 calc R
H13B H 0.2965 0.7976 1.1577 0.055 Uiso 1 1 calc R
N14 N 0.4927(5) 0.7853(4) 1.1060(5) 0.037(2) Uani 1 1 d .
N15 N 0.3833(11) 0.5687(7) 1.1572(14) 0.129(7) Uani 1 1 d .
H15A H 0.3559 0.5542 1.1096 0.155 Uiso 1 1 calc R
H15B H 0.3866 0.5471 1.1985 0.155 Uiso 1 1 calc R
N16 N 0.4524(7) 0.6493(5) 1.1462(7) 0.056(3) Uani 1 1 d .
N17 N 0.7826(8) 0.5121(5) 1.0929(8) 0.069(4) Uani 1 1 d .
H17A H 0.7772 0.4981 1.0429 0.083 Uiso 1 1 calc R
H17B H 0.8372 0.5029 1.1246 0.083 Uiso 1 1 calc R
N18 N 0.6720(7) 0.5767(5) 1.1193(6) 0.049(3) Uani 1 1 d .
N19 N 0.9884(5) 0.7115(4) 1.0241(5) 0.040(2) Uani 1 1 d .
H19A H 0.9981 0.7210 0.9745 0.048 Uiso 1 1 calc R
H19B H 1.0328 0.7248 1.0637 0.048 Uiso 1 1 calc R
N20 N 0.8486(6) 0.6689(4) 1.0615(6) 0.038(2) Uani 1 1 d .
C1 C 0.1969(8) 0.8407(6) 0.7227(7) 0.047(3) Uani 1 1 d .
C2 C 0.2909(8) 0.8512(5) 0.7048(8) 0.050(3) Uani 1 1 d .
H2 H 0.3280 0.8687 0.7518 0.059 Uiso 1 1 calc R
C3 C 0.2798(9) 0.8826(5) 0.6279(8) 0.055(3) Uani 1 1 d .
H3A H 0.2411 0.8661 0.5815 0.066 Uiso 1 1 calc R
H3B H 0.2496 0.9126 0.6369 0.066 Uiso 1 1 calc R
C4 C 0.3731(7) 0.8936(5) 0.6079(7) 0.044(3) Uani 1 1 d D
C5 C 0.4409(8) 0.9140(6) 0.6603(8) 0.062(4) Uani 1 1 d D
H5 H 0.4329 0.9209 0.7134 0.074 Uiso 1 1 calc R
C6 C 0.5218(8) 0.9254(6) 0.6402(9) 0.072(5) Uani 1 1 d D
H6 H 0.5681 0.9413 0.6775 0.086 Uiso 1 1 calc R
C7 C 0.5341(9) 0.9123(6) 0.5601(9) 0.076(5) Uani 1 1 d D
H7 H 0.5896 0.9191 0.5444 0.091 Uiso 1 1 calc R
C8 C 0.4686(8) 0.8913(6) 0.5099(8) 0.065(4) Uani 1 1 d D
H8 H 0.4759 0.8839 0.4567 0.078 Uiso 1 1 calc R
C9 C 0.3883(8) 0.8797(5) 0.5329(7) 0.053(4) Uani 1 1 d D
H9 H 0.3433 0.8621 0.4970 0.063 Uiso 1 1 calc R
C10 C 0.3072(9) 0.6611(5) 0.7302(7) 0.045(3) Uani 1 1 d .
C11 C 0.3581(7) 0.6136(5) 0.7331(8) 0.047(3) Uani 1 1 d .
H11 H 0.4066 0.6140 0.7835 0.057 Uiso 1 1 calc R
C12 C 0.4053(9) 0.6085(6) 0.6629(7) 0.052(4) Uani 1 1 d .
H12A H 0.3596 0.6084 0.6114 0.062 Uiso 1 1 calc R
H12B H 0.4461 0.6358 0.6621 0.062 Uiso 1 1 calc R
C13 C 0.4590(6) 0.5637(6) 0.6697(10) 0.119(3) Uani 1 1 d DU
C14 C 0.5288(9) 0.5542(4) 0.7267(10) 0.119(3) Uani 1 1 d DU
H14 H 0.5478 0.5777 0.7669 0.143 Uiso 1 1 calc R
C15 C 0.5786(11) 0.5119(5) 0.7338(11) 0.119(3) Uani 1 1 d DU
H15 H 0.6295 0.5060 0.7763 0.143 Uiso 1 1 calc R
C16 C 0.5444(12) 0.4778(6) 0.6692(10) 0.120(3) Uani 1 1 d DU
H16 H 0.5751 0.4484 0.6703 0.144 Uiso 1 1 calc R
C17 C 0.4750(12) 0.4852(7) 0.6106(11) 0.120(3) Uani 1 1 d DU
H17 H 0.4541 0.4625 0.5694 0.144 Uiso 1 1 calc R
C18 C 0.4331(11) 0.5296(6) 0.6131(11) 0.120(3) Uani 1 1 d DU
H18 H 0.3820 0.5363 0.5711 0.144 Uiso 1 1 calc R
C19 C 0.0504(10) 0.5515(6) 0.8034(11) 0.071(5) Uani 1 1 d .
C20 C -0.0133(13) 0.5140(5) 0.8314(13) 0.089(6) Uani 1 1 d .
H20 H 0.0139 0.5036 0.8879 0.107 Uiso 1 1 calc R
C21 C -0.0195(12) 0.4682(7) 0.7697(13) 0.094(6) Uani 1 1 d .
H21A H 0.0424 0.4599 0.7635 0.113 Uiso 1 1 calc R
H21B H -0.0438 0.4407 0.7947 0.113 Uiso 1 1 calc R
C22 C -0.0723(13) 0.4758(8) 0.6953(13) 0.134(7) Uani 1 1 d DU
C23 C -0.1564(13) 0.4612(8) 0.6734(12) 0.138(7) Uani 1 1 d DU
H23 H -0.1839 0.4494 0.7150 0.166 Uiso 1 1 calc R
C24 C -0.2091(14) 0.4615(9) 0.5953(15) 0.182(9) Uani 1 1 d DU
H24 H -0.2699 0.4503 0.5837 0.218 Uiso 1 1 calc R
C25 C -0.1651(17) 0.4800(9) 0.5314(14) 0.211(9) Uani 1 1 d DU
H25 H -0.1960 0.4814 0.4763 0.253 Uiso 1 1 calc R
C26 C -0.0802(17) 0.4946(9) 0.5553(15) 0.212(9) Uani 1 1 d DU
H26 H -0.0505 0.5068 0.5153 0.255 Uiso 1 1 calc R
C27 C -0.0313(14) 0.4932(9) 0.6360(15) 0.176(8) Uani 1 1 d DU
H27 H 0.0296 0.5041 0.6493 0.211 Uiso 1 1 calc R
C28 C -0.2257(7) 0.6644(5) 0.8389(6) 0.035(3) Uani 1 1 d .
C29 C -0.3164(7) 0.6872(5) 0.8379(8) 0.045(3) Uani 1 1 d .
H29 H -0.3414 0.6728 0.8827 0.054 Uiso 1 1 calc R
C30 C -0.3854(9) 0.6763(6) 0.7551(9) 0.064(4) Uani 1 1 d .
H30A H -0.3714 0.6450 0.7346 0.077 Uiso 1 1 calc R
H30B H -0.4479 0.6752 0.7646 0.077 Uiso 1 1 calc R
C31 C -0.3797(8) 0.7137(5) 0.6924(7) 0.048(3) Uani 1 1 d .
C32 C -0.4476(11) 0.7456(7) 0.6734(10) 0.079(5) Uani 1 1 d .
H32 H -0.4983 0.7433 0.6982 0.095 Uiso 1 1 calc R
C33 C -0.4445(10) 0.7834(8) 0.6159(12) 0.095(6) Uani 1 1 d .
H33 H -0.4931 0.8052 0.6009 0.113 Uiso 1 1 calc R
C34 C -0.3657(12) 0.7863(7) 0.5832(9) 0.078(5) Uani 1 1 d .
H34 H -0.3598 0.8111 0.5468 0.093 Uiso 1 1 calc R
C35 C -0.2988(13) 0.7539(8) 0.6036(10) 0.100(7) Uani 1 1 d .
H35 H -0.2466 0.7566 0.5810 0.120 Uiso 1 1 calc R
C36 C -0.3039(10) 0.7159(6) 0.6577(8) 0.064(4) Uani 1 1 d .
H36 H -0.2572 0.6928 0.6697 0.077 Uiso 1 1 calc R
C37 C -0.1419(9) 0.8405(5) 0.7683(9) 0.054(4) Uani 1 1 d .
C38 C -0.1406(10) 0.8911(6) 0.7358(10) 0.069(5) Uani 1 1 d .
H38 H -0.1666 0.9130 0.7715 0.082 Uiso 1 1 calc R
C39 C -0.2027(11) 0.8906(7) 0.6511(13) 0.105(8) Uani 1 1 d .
H39A H -0.1867 0.8628 0.6215 0.126 Uiso 1 1 calc R
H39B H -0.2658 0.8861 0.6576 0.126 Uiso 1 1 calc R
C40 C -0.2003(5) 0.9324(8) 0.6010(12) 0.134(5) Uani 1 1 d DU
C41 C -0.1823(8) 0.9336(8) 0.5285(12) 0.141(5) Uani 1 1 d DU
H41 H -0.1726 0.9044 0.5038 0.169 Uiso 1 1 calc R
C42 C -0.1766(10) 0.9748(8) 0.4857(11) 0.147(5) Uani 1 1 d DU
H42 H -0.1634 0.9736 0.4332 0.176 Uiso 1 1 calc R
C43 C -0.1913(10) 1.0205(8) 0.5224(12) 0.145(5) Uani 1 1 d DU
H43 H -0.1879 1.0495 0.4946 0.173 Uiso 1 1 calc R
C44 C -0.2094(11) 1.0196(8) 0.5952(12) 0.142(5) Uani 1 1 d DU
H44 H -0.2194 1.0482 0.6216 0.170 Uiso 1 1 calc R
C45 C -0.2137(9) 0.9752(8) 0.6341(11) 0.140(5) Uani 1 1 d DU
H45 H -0.2269 0.9754 0.6866 0.167 Uiso 1 1 calc R
C46 C 0.7951(8) 0.8199(5) 1.0142(8) 0.047(3) Uani 1 1 d .
C47 C 0.7841(9) 0.8726(6) 1.0120(9) 0.059(4) Uani 1 1 d .
H47 H 0.8049 0.8851 0.9635 0.071 Uiso 1 1 calc R
C48 C 0.8424(10) 0.8970(6) 1.0906(11) 0.076(5) Uani 1 1 d .
H48A H 0.9011 0.8803 1.1069 0.091 Uiso 1 1 calc R
H48B H 0.8551 0.9302 1.0782 0.091 Uiso 1 1 calc R
C49 C 0.7923(12) 0.8959(7) 1.1613(13) 0.098(7) Uani 1 1 d .
C50 C 0.7501(12) 0.9373(6) 1.1823(11) 0.084(5) Uani 1 1 d .
H50 H 0.7521 0.9661 1.1537 0.101 Uiso 1 1 calc R
C51 C 0.7051(19) 0.9344(11) 1.2468(15) 0.154(12) Uani 1 1 d .
H51 H 0.6764 0.9623 1.2604 0.185 Uiso 1 1 calc R
C52 C 0.6988(17) 0.8919(7) 1.2945(12) 0.104(7) Uani 1 1 d .
H52 H 0.6700 0.8926 1.3394 0.124 Uiso 1 1 calc R
C53 C 0.7379(13) 0.8487(9) 1.2713(13) 0.105(7) Uani 1 1 d .
H53 H 0.7309 0.8191 1.2962 0.127 Uiso 1 1 calc R
C54 C 0.7859(13) 0.8530(7) 1.2106(12) 0.091(6) Uani 1 1 d .
H54 H 0.8181 0.8259 1.1992 0.110 Uiso 1 1 calc R
C55 C 0.4751(8) 0.8271(5) 1.1012(7) 0.040(3) Uani 1 1 d .
C56 C 0.3825(7) 0.8405(6) 1.1221(9) 0.053(4) Uani 1 1 d .
H56 H 0.3507 0.8627 1.0793 0.063 Uiso 1 1 calc R
C57 C 0.3944(11) 0.8660(6) 1.2043(9) 0.070(4) Uani 1 1 d .
H57A H 0.4400 0.8914 1.2062 0.084 Uiso 1 1 calc R
H57B H 0.3363 0.8813 1.2074 0.084 Uiso 1 1 calc R
C58 C 0.4225(12) 0.8360(7) 1.2763(9) 0.096(4) Uani 1 1 d DU
C59 C 0.5033(11) 0.8165(7) 1.2966(10) 0.101(4) Uani 1 1 d DU
H59 H 0.5480 0.8245 1.2669 0.121 Uiso 1 1 calc R
C60 C 0.5253(12) 0.7840(8) 1.3611(11) 0.116(5) Uani 1 1 d DU
H60 H 0.5840 0.7706 1.3776 0.139 Uiso 1 1 calc R
C61 C 0.4505(14) 0.7726(8) 1.4008(11) 0.124(5) Uani 1 1 d DU
H61 H 0.4613 0.7514 1.4455 0.149 Uiso 1 1 calc R
C62 C 0.3677(13) 0.7910(8) 1.3762(11) 0.119(5) Uani 1 1 d DU
H62 H 0.3197 0.7817 1.4012 0.143 Uiso 1 1 calc R
C63 C 0.3526(12) 0.8241(7) 1.3133(10) 0.105(4) Uani 1 1 d DU
H63 H 0.2946 0.8383 1.2962 0.126 Uiso 1 1 calc R
C64 C 0.3725(10) 0.6545(6) 1.1573(10) 0.066(4) Uani 1 1 d .
C65 C 0.3262(10) 0.6109(6) 1.1726(13) 0.086(6) Uani 1 1 d .
H65 H 0.2668 0.6094 1.1330 0.103 Uiso 1 1 calc R
C66 C 0.3082(10) 0.6075(7) 1.2560(11) 0.087(6) Uani 1 1 d .
H66A H 0.2680 0.5801 1.2582 0.105 Uiso 1 1 calc R
H66B H 0.2756 0.6363 1.2670 0.105 Uiso 1 1 calc R
C67 C 0.3929(11) 0.6021(8) 1.3217(10) 0.120(3) Uani 1 1 d DU
C68 C 0.4321(12) 0.5615(7) 1.3463(10) 0.121(3) Uani 1 1 d DU
H68 H 0.4015 0.5340 1.3223 0.145 Uiso 1 1 calc R
C69 C 0.5107(12) 0.5536(7) 1.4016(11) 0.121(3) Uani 1 1 d DU
H69 H 0.5345 0.5229 1.4160 0.145 Uiso 1 1 calc R
C70 C 0.5552(12) 0.5976(7) 1.4370(10) 0.121(3) Uani 1 1 d DU
H70 H 0.6103 0.5960 1.4763 0.145 Uiso 1 1 calc R
C71 C 0.5191(12) 0.6388(7) 1.4145(11) 0.121(3) Uani 1 1 d DU
H71 H 0.5481 0.6670 1.4372 0.145 Uiso 1 1 calc R
C72 C 0.4371(12) 0.6413(7) 1.3563(11) 0.121(3) Uani 1 1 d DU
H72 H 0.4117 0.6716 1.3408 0.145 Uiso 1 1 calc R
C73 C 0.6426(10) 0.5355(6) 1.1324(9) 0.062(4) Uani 1 1 d .
C74 C 0.7051(11) 0.4948(6) 1.1320(12) 0.077(5) Uani 1 1 d .
H74 H 0.6709 0.4700 1.0957 0.092 Uiso 1 1 calc R
C75 C 0.7416(13) 0.4727(7) 1.2099(12) 0.093(6) Uani 1 1 d .
H75A H 0.7790 0.4452 1.2010 0.112 Uiso 1 1 calc R
H75B H 0.6906 0.4606 1.2325 0.112 Uiso 1 1 calc R
C76 C 0.7971(18) 0.5042(7) 1.2702(12) 0.143(8) Uani 1 1 d DU
C77 C 0.8839(18) 0.5088(8) 1.2838(13) 0.160(8) Uani 1 1 d DU
H77 H 0.9174 0.4889 1.2556 0.192 Uiso 1 1 calc R
C78 C 0.9316(16) 0.5425(9) 1.3390(15) 0.186(9) Uani 1 1 d DU
H78 H 0.9955 0.5461 1.3494 0.223 Uiso 1 1 calc R
C79 C 0.8727(19) 0.5710(8) 1.3784(13) 0.188(9) Uani 1 1 d DU
H79 H 0.9004 0.5943 1.4161 0.226 Uiso 1 1 calc R
C80 C 0.7847(19) 0.5668(9) 1.3655(14) 0.192(9) Uani 1 1 d DU
H80 H 0.7491 0.5861 1.3927 0.230 Uiso 1 1 calc R
C81 C 0.7456(15) 0.5319(9) 1.3091(14) 0.174(9) Uani 1 1 d DU
H81 H 0.6817 0.5277 1.2978 0.209 Uiso 1 1 calc R
C82 C 0.9086(8) 0.6406(5) 1.0490(7) 0.043(3) Uani 1 1 d .
C83 C 0.9934(7) 0.6601(5) 1.0301(7) 0.042(3) Uani 1 1 d .
H83 H 0.9974 0.6479 0.9754 0.050 Uiso 1 1 calc R
C84 C 1.0778(7) 0.6430(6) 1.0895(7) 0.048(3) Uani 1 1 d .
H84A H 1.0760 0.6081 1.0933 0.057 Uiso 1 1 calc R
H84B H 1.1321 0.6518 1.0687 0.057 Uiso 1 1 calc R
C85 C 1.0851(8) 0.6635(6) 1.1709(9) 0.060(4) Uani 1 1 d .
C86 C 1.1370(8) 0.7060(7) 1.1990(8) 0.066(4) Uani 1 1 d .
H86 H 1.1692 0.7210 1.1634 0.079 Uiso 1 1 calc R
C87 C 1.1419(10) 0.7257(9) 1.2756(11) 0.096(7) Uani 1 1 d .
H87 H 1.1748 0.7539 1.2921 0.116 Uiso 1 1 calc R
C88 C 1.0947(12) 0.7009(8) 1.3275(11) 0.090(5) Uani 1 1 d U
H88 H 1.0991 0.7127 1.3809 0.108 Uiso 1 1 calc R
C89 C 1.0431(13) 0.6611(8) 1.3051(9) 0.089(6) Uani 1 1 d .
H89 H 1.0127 0.6466 1.3425 0.107 Uiso 1 1 calc R
C90 C 1.0358(11) 0.6432(7) 1.2326(12) 0.085(6) Uani 1 1 d .
H90 H 0.9980 0.6163 1.2180 0.102 Uiso 1 1 calc R
C100 C -0.2611(7) 0.7093(6) 0.2684(7) 0.042(3) Uani 1 1 d .
C101 C -0.2079(7) 0.7098(5) 0.3545(6) 0.041(3) Uani 1 1 d .
C102 C -0.2361(10) 0.6789(6) 0.4125(8) 0.069(5) Uani 1 1 d .
H102 H -0.2858 0.6580 0.3964 0.083 Uiso 1 1 calc R
C103 C -0.1308(8) 0.7366(5) 0.3750(7) 0.044(3) Uani 1 1 d .
H103 H -0.1115 0.7561 0.3360 0.052 Uiso 1 1 calc R
C104 C -0.1893(9) 0.6806(7) 0.4917(8) 0.077(6) Uani 1 1 d .
H104 H -0.2113 0.6634 0.5318 0.092 Uiso 1 1 calc R
C105 C -0.0817(8) 0.7344(5) 0.4543(7) 0.049(3) Uani 1 1 d .
H105 H -0.0270 0.7519 0.4694 0.058 Uiso 1 1 calc R
C106 C -0.1120(7) 0.7065(5) 0.5134(6) 0.042(3) Uani 1 1 d .
C107 C -0.0568(7) 0.7068(6) 0.6001(7) 0.047(3) Uani 1 1 d .
C200 C 0.5106(7) 0.6518(5) 0.9492(6) 0.033(3) Uani 1 1 d .
C201 C 0.4201(7) 0.6751(5) 0.9399(7) 0.035(3) Uani 1 1 d .
C202 C 0.3415(8) 0.6484(5) 0.9401(7) 0.042(3) Uani 1 1 d .
H202 H 0.3440 0.6148 0.9411 0.051 Uiso 1 1 calc R
C203 C 0.4124(7) 0.7247(5) 0.9352(6) 0.037(3) Uani 1 1 d .
H203 H 0.4645 0.7431 0.9331 0.044 Uiso 1 1 calc R
C204 C 0.3337(6) 0.7467(5) 0.9335(6) 0.030(2) Uani 1 1 d .
H204 H 0.3310 0.7802 0.9320 0.036 Uiso 1 1 calc R
C205 C 0.2588(7) 0.6721(5) 0.9386(7) 0.037(3) Uani 1 1 d .
H205 H 0.2061 0.6543 0.9410 0.045 Uiso 1 1 calc R
C206 C 0.2535(7) 0.7198(5) 0.9340(6) 0.040(3) Uani 1 1 d .
C207 C 0.1687(6) 0.7443(5) 0.9365(6) 0.030(3) Uani 1 1 d .
C300 C -0.265(2) 0.5860(12) 0.6229(19) 0.164(11) Uani 1 1 d U
H30D H -0.2654 0.5937 0.5676 0.232 Uiso 1 1 calc R
H30E H -0.2709 0.5524 0.6282 0.232 Uiso 1 1 calc R
H30F H -0.3157 0.6015 0.6385 0.232 Uiso 1 1 calc R
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
O203 Gd1 O6 91.1(3) . .
O203 Gd1 O4 89.4(2) . .
O6 Gd1 O4 71.6(3) . .
O203 Gd1 O2 79.5(3) . .
O6 Gd1 O2 142.5(3) . .
O4 Gd1 O2 72.1(3) . .
O203 Gd1 O10 85.1(3) . .
O6 Gd1 O10 143.3(3) . .
O4 Gd1 O10 144.5(3) . .
O2 Gd1 O10 72.5(3) . .
O203 Gd1 O8 80.9(2) . .
O6 Gd1 O8 72.2(3) . .
O4 Gd1 O8 142.3(3) . .
O2 Gd1 O8 139.8(3) . .
O10 Gd1 O8 71.2(3) . .
O203 Gd1 O103 151.2(3) . .
O6 Gd1 O103 110.0(3) . .
O4 Gd1 O103 79.5(3) . .
O2 Gd1 O103 71.8(3) . .
O10 Gd1 O103 88.8(3) . .
O8 Gd1 O103 123.4(3) . .
O203 Gd1 O102 154.2(3) . .
O6 Gd1 O102 80.6(3) . .
O4 Gd1 O102 110.6(3) . .
O2 Gd1 O102 121.2(3) . .
O10 Gd1 O102 87.2(4) . .
O8 Gd1 O102 73.3(3) . .
O103 Gd1 O102 52.8(3) . .
O203 Gd1 C107 172.1(3) . .
O6 Gd1 C107 96.3(4) . .
O4 Gd1 C107 95.5(3) . .
O2 Gd1 C107 96.0(4) . .
O10 Gd1 C107 87.4(3) . .
O8 Gd1 C107 98.8(3) . .
O103 Gd1 C107 25.9(3) . .
O102 Gd1 C107 26.8(3) . .
O200 Gd2 O18 78.9(3) . .
O200 Gd2 O14 91.4(3) . .
O18 Gd2 O14 143.1(3) . .
O200 Gd2 O20 84.5(3) . .
O18 Gd2 O20 72.0(3) . .
O14 Gd2 O20 143.0(3) . .
O200 Gd2 O16 83.6(2) . .
O18 Gd2 O16 72.3(3) . .
O14 Gd2 O16 71.3(3) . .
O20 Gd2 O16 143.9(3) . .
O200 Gd2 O100 150.9(3) . 1_656
O18 Gd2 O100 75.8(3) . 1_656
O14 Gd2 O100 100.3(3) . 1_656
O20 Gd2 O100 100.8(3) . 1_656
O16 Gd2 O100 75.3(3) . 1_656
O200 Gd2 O101 155.1(3) . 1_656
O18 Gd2 O101 116.4(3) . 1_656
O14 Gd2 O101 86.6(3) . 1_656
O20 Gd2 O101 82.2(3) . 1_656
O16 Gd2 O101 119.0(3) . 1_656
O100 Gd2 O101 53.2(3) 1_656 1_656
O200 Gd2 O12 83.0(2) . .
O18 Gd2 O12 140.7(3) . .
O14 Gd2 O12 71.2(3) . .
O20 Gd2 O12 71.8(3) . .
O16 Gd2 O12 139.6(3) . .
O100 Gd2 O12 126.0(3) 1_656 .
O101 Gd2 O12 72.8(2) 1_656 .
O200 Gd2 C100 172.3(3) . 1_656
O18 Gd2 C100 94.6(4) . 1_656
O14 Gd2 C100 96.3(3) . 1_656
O20 Gd2 C100 89.5(3) . 1_656
O16 Gd2 C100 98.5(3) . 1_656
O100 Gd2 C100 26.4(3) 1_656 1_656
O101 Gd2 C100 27.0(3) 1_656 1_656
O12 Gd2 C100 99.8(3) . 1_656
O1 Cu1 O2 86.3(3) . .
O1 Cu1 N10 176.7(4) . .
O2 Cu1 N10 90.7(4) . .
O1 Cu1 N9 100.6(4) . .
O2 Cu1 N9 169.8(4) . .
N10 Cu1 N9 82.2(4) . .
N2 Cu2 O4 91.4(4) . .
N2 Cu2 O3 174.1(4) . .
O4 Cu2 O3 85.7(3) . .
N2 Cu2 N1 82.7(4) . .
O4 Cu2 N1 171.9(4) . .
O3 Cu2 N1 100.6(4) . .
O5 Cu3 N4 172.2(5) . .
O5 Cu3 O6 86.3(4) . .
N4 Cu3 O6 89.8(4) . .
O5 Cu3 N3 99.6(4) . .
N4 Cu3 N3 83.7(4) . .
O6 Cu3 N3 172.3(4) . .
O7 Cu4 N6 176.0(4) . .
O7 Cu4 O8 85.9(3) . .
N6 Cu4 O8 90.0(4) . .
O7 Cu4 N5 100.4(5) . .
N6 Cu4 N5 83.6(5) . .
O8 Cu4 N5 169.0(5) . .
O7 Cu4 O305 85.9(4) . .
N6 Cu4 O305 94.7(5) . .
O8 Cu4 O305 96.2(4) . .
N5 Cu4 O305 93.2(6) . .
N8 Cu5 O9 174.0(4) . .
N8 Cu5 O10 89.6(4) . .
O9 Cu5 O10 84.8(3) . .
N8 Cu5 N7 82.8(4) . .
O9 Cu5 N7 102.9(4) . .
O10 Cu5 N7 172.3(4) . .
N20 Cu6 O11 174.3(4) . .
N20 Cu6 O12 91.4(4) . .
O11 Cu6 O12 84.0(3) . .
N20 Cu6 N19 83.4(4) . .
O11 Cu6 N19 100.7(4) . .
O12 Cu6 N19 170.5(4) . .
O13 Cu7 N12 174.0(4) . .
O13 Cu7 O14 84.7(4) . .
N12 Cu7 O14 90.0(4) . .
O13 Cu7 N11 102.9(4) . .
N12 Cu7 N11 82.7(4) . .
O14 Cu7 N11 170.5(4) . .
N14 Cu8 O16 90.6(4) . .
N14 Cu8 O15 176.9(4) . .
O16 Cu8 O15 86.5(4) . .
N14 Cu8 N13 82.5(4) . .
O16 Cu8 N13 172.4(4) . .
O15 Cu8 N13 100.4(4) . .
N16 Cu9 O18 91.5(4) . .
N16 Cu9 O17 177.5(4) . .
O18 Cu9 O17 86.1(4) . .
N16 Cu9 N15 81.7(6) . .
O18 Cu9 N15 168.2(7) . .
O17 Cu9 N15 100.7(6) . .
N18 Cu10 O20 91.3(4) . .
N18 Cu10 O19 171.9(5) . .
O20 Cu10 O19 85.0(4) . .
N18 Cu10 N17 82.2(5) . .
O20 Cu10 N17 171.9(4) . .
O19 Cu10 N17 100.7(5) . .
C1 O1 Cu1 107.2(8) . .
N2 O2 Cu1 107.6(7) . .
N2 O2 Gd1 124.0(7) . .
Cu1 O2 Gd1 125.0(3) . .
C10 O3 Cu2 106.1(8) . .
N4 O4 Cu2 107.3(6) . .
N4 O4 Gd1 125.3(6) . .
Cu2 O4 Gd1 127.3(4) . .
C19 O5 Cu3 107.8(9) . .
N6 O6 Cu3 106.3(7) . .
N6 O6 Gd1 125.5(6) . .
Cu3 O6 Gd1 128.0(4) . .
C28 O7 Cu4 106.8(7) . .
N8 O8 Cu4 107.4(6) . .
N8 O8 Gd1 122.9(6) . .
Cu4 O8 Gd1 123.7(4) . .
C37 O9 Cu5 107.9(8) . .
N10 O10 Cu5 108.7(6) . .
N10 O10 Gd1 122.3(6) . .
Cu5 O10 Gd1 128.5(4) . .
C46 O11 Cu6 108.1(8) . .
N12 O12 Cu6 108.7(6) . .
N12 O12 Gd2 122.1(6) . .
Cu6 O12 Gd2 122.0(3) . .
C55 O13 Cu7 106.0(8) . .
N14 O14 Cu7 108.2(7) . .
N14 O14 Gd2 124.0(7) . .
Cu7 O14 Gd2 127.8(4) . .
C64 O15 Cu8 106.2(9) . .
N16 O16 Cu8 107.9(6) . .
N16 O16 Gd2 123.9(7) . .
Cu8 O16 Gd2 128.3(4) . .
C73 O17 Cu9 106.9(9) . .
N18 O18 Cu9 107.7(7) . .
N18 O18 Gd2 125.2(6) . .
Cu9 O18 Gd2 127.1(4) . .
C82 O19 Cu10 108.1(7) . .
N20 O20 Cu10 108.5(6) . .
N20 O20 Gd2 124.7(6) . .
Cu10 O20 Gd2 126.8(3) . .
C100 O100 Gd2 93.2(7) . 1_454
C100 O101 Gd2 91.0(6) . 1_454
C107 O102 Gd1 92.9(7) . .
C107 O103 Gd1 94.4(7) . .
C200 O200 Gd2 131.8(7) . .
C207 O203 Gd1 130.5(6) . .
C300 O305 Cu4 139.9(14) . .
C2 N1 Cu2 114.2(7) . .
C1 N2 O2 113.2(10) . .
C1 N2 Cu2 120.7(8) . .
O2 N2 Cu2 125.1(8) . .
C11 N3 Cu3 111.5(8) . .
C10 N4 O4 116.3(10) . .
C10 N4 Cu3 119.0(9) . .
O4 N4 Cu3 124.7(7) . .
C20 N5 Cu4 109.6(10) . .
C19 N6 O6 114.9(10) . .
C19 N6 Cu4 120.7(10) . .
O6 N6 Cu4 124.3(8) . .
C29 N7 Cu5 107.0(7) . .
C28 N8 O8 113.2(10) . .
C28 N8 Cu5 118.7(8) . .
O8 N8 Cu5 126.9(7) . .
C38 N9 Cu1 109.9(9) . .
C37 N10 O10 115.7(10) . .
C37 N10 Cu1 118.4(9) . .
O10 N10 Cu1 125.2(7) . .
C47 N11 Cu7 108.8(8) . .
C46 N12 O12 116.6(10) . .
C46 N12 Cu7 115.7(9) . .
O12 N12 Cu7 127.5(7) . .
C56 N13 Cu8 110.2(7) . .
C55 N14 O14 113.7(10) . .
C55 N14 Cu8 120.9(8) . .
O14 N14 Cu8 125.3(8) . .
C65 N15 Cu9 111.2(11) . .
C64 N16 O16 114.1(12) . .
C64 N16 Cu9 120.9(11) . .
O16 N16 Cu9 125.0(8) . .
C74 N17 Cu10 111.4(8) . .
C73 N18 O18 115.6(11) . .
C73 N18 Cu10 120.0(10) . .
O18 N18 Cu10 123.7(8) . .
C83 N19 Cu6 110.0(7) . .
C82 N20 O20 118.0(11) . .
C82 N20 Cu6 116.3(9) . .
O20 N20 Cu6 125.2(7) . .
O1 C1 N2 125.2(11) . .
O1 C1 C2 120.2(12) . .
N2 C1 C2 114.6(12) . .
N1 C2 C1 106.5(10) . .
N1 C2 C3 114.2(11) . .
C1 C2 C3 109.4(11) . .
C4 C3 C2 110.8(10) . .
C5 C4 C9 118.4(10) . .
C5 C4 C3 123.1(11) . .
C9 C4 C3 118.4(10) . .
C4 C5 C6 122.3(11) . .
C5 C6 C7 117.8(11) . .
C8 C7 C6 119.6(12) . .
C7 C8 C9 120.9(12) . .
C8 C9 C4 120.7(11) . .
N4 C10 O3 124.6(12) . .
N4 C10 C11 116.3(11) . .
O3 C10 C11 119.0(11) . .
N3 C11 C12 115.1(12) . .
N3 C11 C10 109.2(9) . .
C12 C11 C10 111.9(11) . .
C13 C12 C11 111.0(12) . .
C14 C13 C18 116.4(15) . .
C14 C13 C12 125.2(16) . .
C18 C13 C12 118.4(13) . .
C13 C14 C15 125.3(16) . .
C14 C15 C16 113.5(14) . .
C17 C16 C15 124.2(16) . .
C16 C17 C18 114.6(16) . .
C13 C18 C17 126.1(16) . .
O5 C19 N6 124.4(13) . .
O5 C19 C20 123.8(13) . .
N6 C19 C20 111.8(13) . .
N5 C20 C19 112.3(13) . .
N5 C20 C21 109.4(15) . .
C19 C20 C21 107.3(14) . .
C22 C21 C20 113.7(17) . .
C23 C22 C21 124(2) . .
C23 C22 C27 117.7(17) . .
C21 C22 C27 117.7(19) . .
C22 C23 C24 126.4(18) . .
C23 C24 C25 116.1(16) . .
C26 C25 C24 116.3(18) . .
C25 C26 C27 124.2(19) . .
C22 C27 C26 119.4(17) . .
N8 C28 O7 126.1(10) . .
N8 C28 C29 114.1(11) . .
O7 C28 C29 119.6(10) . .
N7 C29 C28 109.4(9) . .
N7 C29 C30 113.4(10) . .
C28 C29 C30 110.6(11) . .
C31 C30 C29 111.0(10) . .
C32 C31 C36 121.3(14) . .
C32 C31 C30 118.8(13) . .
C36 C31 C30 120.0(13) . .
C31 C32 C33 121.4(15) . .
C34 C33 C32 116.9(15) . .
C35 C34 C33 120.3(16) . .
C34 C35 C36 122.5(15) . .
C31 C36 C35 117.6(14) . .
N10 C37 O9 123.0(13) . .
N10 C37 C38 115.2(12) . .
O9 C37 C38 121.4(11) . .
N9 C38 C37 109.7(11) . .
N9 C38 C39 114.0(13) . .
C37 C38 C39 105.9(13) . .
C40 C39 C38 116.6(16) . .
C41 C40 C45 115.9(17) . .
C41 C40 C39 127(2) . .
C45 C40 C39 117.2(19) . .
C40 C41 C42 124.0(18) . .
C41 C42 C43 119.2(16) . .
C44 C43 C42 117.2(17) . .
C43 C44 C45 119.1(17) . .
C40 C45 C44 124.6(17) . .
O11 C46 N12 121.2(12) . .
O11 C46 C47 121.7(11) . .
N12 C46 C47 116.9(11) . .
N11 C47 C46 107.0(11) . .
N11 C47 C48 112.3(12) . .
C46 C47 C48 111.8(12) . .
C49 C48 C47 111.3(13) . .
C50 C49 C54 117(2) . .
C50 C49 C48 119.9(17) . .
C54 C49 C48 123.4(19) . .
C51 C50 C49 118(2) . .
C50 C51 C52 125(2) . .
C53 C52 C51 118(2) . .
C54 C53 C52 116(2) . .
C53 C54 C49 127(2) . .
N14 C55 O13 126.2(11) . .
N14 C55 C56 114.7(11) . .
O13 C55 C56 119.0(11) . .
N13 C56 C57 113.6(12) . .
N13 C56 C55 107.5(11) . .
C57 C56 C55 112.2(11) . .
C58 C57 C56 115.7(13) . .
C59 C58 C63 122.4(16) . .
C59 C58 C57 123.2(16) . .
C63 C58 C57 113.6(15) . .
C58 C59 C60 121.9(16) . .
C59 C60 C61 114.7(15) . .
C62 C61 C60 122.2(16) . .
C61 C62 C63 119.2(17) . .
C58 C63 C62 119.4(15) . .
N16 C64 O15 125.4(14) . .
N16 C64 C65 115.8(15) . .
O15 C64 C65 118.8(13) . .
C64 C65 C66 114.1(17) . .
C64 C65 N15 108.6(12) . .
C66 C65 N15 109.4(15) . .
C65 C66 C67 113.9(13) . .
C68 C67 C72 115.3(16) . .
C68 C67 C66 125.0(18) . .
C72 C67 C66 119.6(17) . .
C67 C68 C69 128.8(18) . .
C68 C69 C70 113.2(15) . .
C71 C70 C69 120.4(16) . .
C70 C71 C72 119.9(17) . .
C67 C72 C71 122.4(16) . .
N18 C73 O17 123.6(14) . .
N18 C73 C74 117.2(14) . .
O17 C73 C74 118.9(14) . .
C75 C74 C73 116.5(16) . .
C75 C74 N17 110.3(14) . .
C73 C74 N17 107.3(12) . .
C74 C75 C76 114.6(16) . .
C77 C76 C81 121.1(19) . .
C77 C76 C75 126(2) . .
C81 C76 C75 112(2) . .
C76 C77 C78 122.8(19) . .
C77 C78 C79 113.4(17) . .
C80 C79 C78 124.8(19) . .
C79 C80 C81 116.3(19) . .
C76 C81 C80 121.7(19) . .
N20 C82 O19 120.3(12) . .
N20 C82 C83 118.8(12) . .
O19 C82 C83 120.9(11) . .
N19 C83 C82 110.5(10) . .
N19 C83 C84 112.6(10) . .
C82 C83 C84 112.3(10) . .
C85 C84 C83 112.2(10) . .
C86 C85 C84 123.8(12) . .
C86 C85 C90 113.3(14) . .
C84 C85 C90 122.8(15) . .
C87 C86 C85 123.4(16) . .
C86 C87 C88 116.0(19) . .
C89 C88 C87 124.0(18) . .
C90 C89 C88 120.4(18) . .
C89 C90 C85 122.6(19) . .
O100 C100 O101 121.5(10) . .
O100 C100 C101 117.7(11) . .
O101 C100 C101 120.7(10) . .
O100 C100 Gd2 60.3(5) . 1_454
O101 C100 Gd2 61.9(6) . 1_454
C101 C100 Gd2 172.8(10) . 1_454
C103 C101 C102 121.3(10) . .
C103 C101 C100 120.0(10) . .
C102 C101 C100 118.5(11) . .
C104 C102 C101 118.4(13) . .
C101 C103 C105 118.1(11) . .
C106 C104 C102 121.0(12) . .
C103 C105 C106 121.1(11) . .
C104 C106 C105 119.7(10) . .
C104 C106 C107 121.7(11) . .
C105 C106 C107 118.6(10) . .
O103 C107 O102 119.9(10) . .
O103 C107 C106 121.8(11) . .
O102 C107 C106 118.1(11) . .
O103 C107 Gd1 59.7(6) . .
O102 C107 Gd1 60.3(6) . .
C106 C107 Gd1 175.0(8) . .
O200 C200 O201 122.1(10) . .
O200 C200 C201 117.7(11) . .
O201 C200 C201 120.2(10) . .
C202 C201 C203 118.3(11) . .
C202 C201 C200 121.1(11) . .
C203 C201 C200 120.5(10) . .
C201 C202 C205 119.2(12) . .
C204 C203 C201 121.8(10) . .
C203 C204 C206 120.3(11) . .
C206 C205 C202 121.1(11) . .
C205 C206 C204 119.3(11) . .
C205 C206 C207 120.8(11) . .
C204 C206 C207 119.7(11) . .
O202 C207 O203 122.6(10) . .
O202 C207 C206 119.7(9) . .
O203 C207 C206 117.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O203 2.336(7) .
Gd1 O6 2.375(9) .
Gd1 O4 2.404(7) .
Gd1 O2 2.409(8) .
Gd1 O10 2.416(8) .
Gd1 O8 2.435(7) .
Gd1 O103 2.472(8) .
Gd1 O102 2.481(8) .
Gd1 C107 2.854(11) .
Gd2 O200 2.304(7) .
Gd2 O18 2.407(8) .
Gd2 O14 2.414(9) .
Gd2 O20 2.417(7) .
Gd2 O16 2.423(7) .
Gd2 O100 2.448(8) 1_656
Gd2 O101 2.483(8) 1_656
Gd2 O12 2.495(7) .
Gd2 C100 2.813(11) 1_656
Cu1 O1 1.906(8) .
Cu1 O2 1.914(9) .
Cu1 N10 1.920(9) .
Cu1 N9 2.044(10) .
Cu2 N2 1.866(10) .
Cu2 O4 1.911(8) .
Cu2 O3 1.915(8) .
Cu2 N1 1.964(10) .
Cu3 O5 1.902(9) .
Cu3 N4 1.909(10) .
Cu3 O6 1.911(8) .
Cu3 N3 2.002(9) .
Cu4 O7 1.900(8) .
Cu4 N6 1.911(10) .
Cu4 O8 1.951(8) .
Cu4 N5 2.026(13) .
Cu4 O305 2.416(11) .
Cu5 N8 1.878(11) .
Cu5 O9 1.902(9) .
Cu5 O10 1.914(7) .
Cu5 N7 2.005(10) .
Cu6 N20 1.916(10) .
Cu6 O11 1.934(9) .
Cu6 O12 1.936(7) .
Cu6 N19 2.021(8) .
Cu7 O13 1.907(8) .
Cu7 N12 1.913(10) .
Cu7 O14 1.914(9) .
Cu7 N11 1.994(12) .
Cu8 N14 1.874(11) .
Cu8 O16 1.895(8) .
Cu8 O15 1.898(10) .
Cu8 N13 1.985(10) .
Cu9 N16 1.897(12) .
Cu9 O18 1.902(8) .
Cu9 O17 1.922(10) .
Cu9 N15 1.971(14) .
Cu10 N18 1.902(11) .
Cu10 O20 1.907(8) .
Cu10 O19 1.916(8) .
Cu10 N17 2.013(12) .
O1 C1 1.286(15) .
O2 N2 1.422(12) .
O3 C10 1.281(15) .
O4 N4 1.359(12) .
O5 C19 1.248(17) .
O6 N6 1.400(13) .
O7 C28 1.299(15) .
O8 N8 1.409(12) .
O9 C37 1.317(15) .
O10 N10 1.380(13) .
O11 C46 1.297(14) .
O12 N12 1.337(12) .
O13 C55 1.328(15) .
O14 N14 1.419(11) .
O15 C64 1.297(18) .
O16 N16 1.400(14) .
O17 C73 1.296(17) .
O18 N18 1.396(13) .
O19 C82 1.348(16) .
O20 N20 1.375(11) .
O100 C100 1.254(14) .
O100 Gd2 2.448(8) 1_454
O101 C100 1.278(14) .
O101 Gd2 2.483(7) 1_454
O102 C107 1.290(15) .
O103 C107 1.252(14) .
O200 C200 1.227(13) .
O201 C200 1.281(14) .
O202 C207 1.238(13) .
O203 C207 1.251(11) .
O305 C300 1.52(3) .
N1 C2 1.497(17) .
N2 C1 1.298(17) .
N3 C11 1.479(17) .
N4 C10 1.268(15) .
N5 C20 1.46(2) .
N6 C19 1.301(18) .
N7 C29 1.490(16) .
N8 C28 1.292(15) .
N9 C38 1.425(16) .
N10 C37 1.253(16) .
N11 C47 1.495(16) .
N12 C46 1.317(15) .
N13 C56 1.451(17) .
N14 C55 1.209(15) .
N15 C65 1.52(2) .
N16 C64 1.267(18) .
N17 C74 1.539(19) .
N18 C73 1.281(18) .
N19 C83 1.458(17) .
N20 C82 1.258(16) .
C1 C2 1.542(17) .
C2 C3 1.553(18) .
C3 C4 1.548(16) .
C4 C5 1.335(13) .
C4 C9 1.390(13) .
C5 C6 1.372(14) .
C6 C7 1.451(15) .
C7 C8 1.302(14) .
C8 C9 1.389(13) .
C10 C11 1.544(18) .
C11 C12 1.512(16) .
C12 C13 1.494(19) .
C13 C14 1.296(14) .
C13 C18 1.355(16) .
C14 C15 1.401(16) .
C15 C16 1.465(16) .
C16 C17 1.298(16) .
C17 C18 1.410(16) .
C19 C20 1.57(2) .
C20 C21 1.65(3) .
C21 C22 1.36(3) .
C22 C23 1.312(15) .
C22 C27 1.375(17) .
C23 C24 1.389(16) .
C24 C25 1.478(18) .
C25 C26 1.326(16) .
C26 C27 1.407(17) .
C28 C29 1.510(16) .
C29 C30 1.588(18) .
C30 C31 1.511(19) .
C31 C32 1.352(19) .
C31 C36 1.394(19) .
C32 C33 1.45(2) .
C33 C34 1.42(2) .
C34 C35 1.35(2) .
C35 C36 1.42(2) .
C37 C38 1.535(19) .
C38 C39 1.54(2) .
C39 C40 1.46(2) .
C40 C41 1.310(15) .
C40 C45 1.366(16) .
C41 C42 1.382(16) .
C42 C43 1.470(17) .
C43 C44 1.316(16) .
C44 C45 1.423(16) .
C46 C47 1.500(19) .
C47 C48 1.59(2) .
C48 C49 1.54(3) .
C49 C50 1.41(3) .
C49 C54 1.48(3) .
C50 C51 1.40(3) .
C51 C52 1.46(3) .
C52 C53 1.45(3) .
C53 C54 1.38(3) .
C55 C56 1.559(16) .
C56 C57 1.541(19) .
C57 C58 1.47(2) .
C58 C59 1.315(14) .
C58 C63 1.378(16) .
C59 C60 1.410(16) .
C60 C61 1.465(17) .
C61 C62 1.337(16) .
C62 C63 1.397(16) .
C64 C65 1.47(2) .
C65 C66 1.49(2) .
C66 C67 1.51(2) .
C67 C68 1.317(15) .
C67 C72 1.362(16) .
C68 C69 1.365(16) .
C69 C70 1.479(17) .
C70 C71 1.306(16) .
C71 C72 1.411(16) .
C73 C74 1.49(2) .
C74 C75 1.46(2) .
C75 C76 1.47(3) .
C76 C77 1.288(16) .
C76 C81 1.367(17) .
C77 C78 1.417(17) .
C78 C79 1.460(18) .
C79 C80 1.305(17) .
C80 C81 1.411(17) .
C82 C83 1.489(16) .
C83 C84 1.524(15) .
C84 C85 1.473(19) .
C85 C86 1.46(2) .
C85 C90 1.52(2) .
C86 C87 1.39(2) .
C87 C88 1.43(3) .
C88 C89 1.37(3) .
C89 C90 1.31(2) .
C100 C101 1.505(14) .
C100 Gd2 2.813(11) 1_454
C101 C103 1.371(16) .
C101 C102 1.441(18) .
C102 C104 1.375(18) .
C103 C105 1.390(15) .
C104 C106 1.361(18) .
C105 C106 1.420(17) .
C106 C107 1.525(15) .
C200 C201 1.495(15) .
C201 C202 1.407(16) .
C201 C203 1.409(17) .
C202 C205 1.413(16) .
C203 C204 1.334(14) .
C204 C206 1.430(15) .
C205 C206 1.352(17) .
C206 C207 1.464(15) .
