#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307272.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_4307272
loop_
_publ_author_name
'Xiao-Yan Chen'
'Yann Bretonnière'
'Jacques Pécaut'
'Daniel Imbert'
'Jean-Claude Bünzli'
'Marinella Mazzanti'
_publ_section_title
;
Selective Self-Assembly of Hexameric Homo- and Heteropolymetallic
Lanthanide Wheels: Synthesis, Structure, and Photophysical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              625
_journal_page_last               637
_journal_paper_doi               10.1021/ic061806o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C221 H150 F27 Gd7 N46 O51 S9'
_chemical_formula_weight         6168.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.9958(7)
_cell_length_b                   22.9958(7)
_cell_length_c                   31.3192(17)
_cell_measurement_temperature    223(2)
_cell_volume                     14342.9(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.698
_diffrn_measured_fraction_theta_max 0.698
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.3011
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            13609
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6082
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8929
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1235P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                3014
_reflns_number_total             8929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061806osi20060922_012014_2.cif
_cod_data_source_block           struc_[Gd(GdL2)6](OTf)9.10CH3CN,_7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Gd1 Gd 0.02870(2) 0.28441(2) 0.514727(15) 0.02963(13) Uani 1 1 d . . .
Gd2 Gd 0.0000 0.0000 0.5000 0.0351(4) Uani 1 6 d S . .
O1 O 0.0021(3) 0.0807(3) 0.5427(2) 0.049(2) Uani 1 1 d . . .
O2 O 0.0155(3) 0.1730(3) 0.5088(2) 0.0384(19) Uani 1 1 d . . .
O3 O 0.2037(3) 0.2805(3) 0.4556(2) 0.040(2) Uani 1 1 d . . .
O4 O 0.1366(3) 0.3027(3) 0.4985(2) 0.0378(19) Uani 1 1 d . . .
N1 N 0.0568(3) 0.2425(3) 0.5830(2) 0.034(2) Uani 1 1 d . . .
N2 N 0.1025(4) 0.3734(4) 0.5711(2) 0.036(3) Uani 1 1 d . . .
N3 N 0.0933(4) 0.4075(4) 0.4881(2) 0.037(2) Uani 1 1 d . . .
N4 N -0.0464(4) 0.3343(4) 0.5413(3) 0.042(3) Uani 1 1 d . . .
N5 N -0.0573(3) 0.2838(3) 0.4598(3) 0.036(2) Uani 1 1 d . . .
N6 N 0.0452(3) 0.2668(3) 0.4380(2) 0.030(2) Uani 1 1 d . . .
C1 C 0.0405(4) 0.1787(4) 0.5828(3) 0.031(3) Uani 1 1 d . . .
C2 C 0.0461(5) 0.1498(5) 0.6215(3) 0.050(4) Uani 1 1 d . . .
H2 H 0.0352 0.1046 0.6223 0.060 Uiso 1 1 calc R . .
C3 C 0.0669(5) 0.1873(5) 0.6571(4) 0.064(4) Uani 1 1 d . . .
H3 H 0.0697 0.1680 0.6829 0.076 Uiso 1 1 calc R . .
C4 C 0.0842(5) 0.2540(5) 0.6561(3) 0.056(4) Uani 1 1 d . . .
H4 H 0.0997 0.2808 0.6808 0.067 Uiso 1 1 calc R . .
C5 C 0.0784(5) 0.2804(5) 0.6180(3) 0.043(3) Uani 1 1 d . . .
C6 C 0.1033(4) 0.3553(5) 0.6133(3) 0.044(3) Uani 1 1 d . . .
C7 C 0.1215(5) 0.3976(5) 0.6461(4) 0.056(4) Uani 1 1 d . . .
H7 H 0.1181 0.3832 0.6745 0.067 Uiso 1 1 calc R . .
C8 C 0.1464(5) 0.4655(6) 0.6354(4) 0.060(4) Uani 1 1 d . . .
H8 H 0.1595 0.4968 0.6577 0.071 Uiso 1 1 calc R . .
C9 C 0.1524(5) 0.4879(5) 0.5954(3) 0.049(4) Uani 1 1 d . . .
H9 H 0.1717 0.5339 0.5891 0.059 Uiso 1 1 calc R . .
C10 C 0.1277(5) 0.4380(4) 0.5627(3) 0.039(3) Uani 1 1 d . . .
C11 C 0.1353(4) 0.4573(5) 0.5163(3) 0.039(3) Uani 1 1 d . . .
C12 C 0.1825(5) 0.5222(5) 0.5035(4) 0.051(4) Uani 1 1 d . . .
H12 H 0.2104 0.5549 0.5234 0.061 Uiso 1 1 calc R . .
C13 C 0.1863(5) 0.5365(5) 0.4598(4) 0.065(4) Uani 1 1 d . . .
H13 H 0.2180 0.5796 0.4500 0.077 Uiso 1 1 calc R . .
C14 C 0.1446(5) 0.4885(5) 0.4306(4) 0.054(4) Uani 1 1 d . . .
H14 H 0.1467 0.4977 0.4012 0.065 Uiso 1 1 calc R . .
C15 C 0.0990(4) 0.4253(5) 0.4475(3) 0.046(3) Uani 1 1 d . . .
H15 H 0.0696 0.3925 0.4281 0.055 Uiso 1 1 calc R . .
C16 C -0.0470(5) 0.3541(5) 0.5806(4) 0.063(4) Uani 1 1 d . . .
H16 H -0.0086 0.3670 0.5974 0.075 Uiso 1 1 calc R . .
C17 C -0.1003(6) 0.3574(6) 0.5989(5) 0.088(5) Uani 1 1 d . . .
H17 H -0.0973 0.3730 0.6270 0.105 Uiso 1 1 calc R . .
C18 C -0.1564(6) 0.3376(7) 0.5755(4) 0.085(5) Uani 1 1 d . . .
H18 H -0.1935 0.3387 0.5872 0.102 Uiso 1 1 calc R . .
C19 C -0.1585(5) 0.3170(5) 0.5365(4) 0.062(4) Uani 1 1 d . . .
H19 H -0.1978 0.3013 0.5202 0.074 Uiso 1 1 calc R . .
C20 C -0.1035(5) 0.3183(5) 0.5196(4) 0.041(3) Uani 1 1 d . . .
C21 C -0.1058(5) 0.2965(4) 0.4731(4) 0.045(4) Uani 1 1 d . . .
C22 C -0.1530(5) 0.2937(5) 0.4445(4) 0.048(3) Uani 1 1 d . . .
H22 H -0.1850 0.3050 0.4535 0.058 Uiso 1 1 calc R . .
C23 C -0.1530(5) 0.2743(5) 0.4032(4) 0.057(4) Uani 1 1 d . . .
H23 H -0.1857 0.2714 0.3839 0.068 Uiso 1 1 calc R . .
C24 C -0.1056(5) 0.2593(5) 0.3901(4) 0.047(3) Uani 1 1 d . . .
H24 H -0.1052 0.2461 0.3618 0.056 Uiso 1 1 calc R . .
C25 C -0.0576(5) 0.2637(5) 0.4190(3) 0.038(3) Uani 1 1 d . . .
C26 C -0.0021(5) 0.2510(5) 0.4073(3) 0.041(3) Uani 1 1 d . . .
C27 C 0.0038(5) 0.2292(5) 0.3674(3) 0.054(4) Uani 1 1 d . . .
H27 H -0.0286 0.2197 0.3462 0.065 Uiso 1 1 calc R . .
C28 C 0.0582(5) 0.2220(5) 0.3598(3) 0.059(4) Uani 1 1 d . . .
H28 H 0.0618 0.2044 0.3335 0.071 Uiso 1 1 calc R . .
C29 C 0.1073(5) 0.2400(5) 0.3896(3) 0.045(3) Uani 1 1 d . . .
H29 H 0.1460 0.2374 0.3836 0.054 Uiso 1 1 calc R . .
C30 C 0.0987(4) 0.2618(4) 0.4281(3) 0.028(3) Uani 1 1 d . . .
C31 C 0.0184(4) 0.1421(5) 0.5417(3) 0.038(3) Uani 1 1 d . . .
C32 C 0.1493(5) 0.2816(5) 0.4635(3) 0.038(3) Uani 1 1 d . . .
S1 S 0.3333 0.6667 0.57020(17) 0.0460(14) Uani 1 3 d S . .
O5 O 0.2713(3) 0.6660(3) 0.5605(3) 0.059(3) Uani 1 1 d . . .
C33 C 0.3333 0.6667 0.6264(6) 0.061(7) Uani 1 3 d S . .
F1 F 0.3868(3) 0.6671(4) 0.6426(3) 0.107(3) Uani 1 1 d . . .
S2 S 0.20487(17) 0.34826(17) 0.7500 0.052(2) Uiso 0.50 2 d SPD . 1
O6 O 0.2174(4) 0.3200(4) 0.7127(2) 0.090(6) Uiso 0.50 1 d PD . 1
O7 O 0.1406(2) 0.3444(5) 0.7500 0.049(6) Uiso 0.50 2 d SPD . 1
C34 C 0.2588(6) 0.4380(2) 0.7500 0.078(12) Uiso 0.50 2 d SPD . 1
F2 F 0.3169(8) 0.4378(14) 0.7500 0.199(15) Uiso 0.50 2 d SPD . 1
F3 F 0.2566(8) 0.4688(8) 0.7145(5) 0.147(8) Uiso 0.50 1 d PD . 1
S2A S 0.21830(17) 0.38645(18) 0.7500 0.058(2) Uiso 0.50 2 d SPD . 2
O6A O 0.2382(4) 0.3673(5) 0.7114(2) 0.070(5) Uiso 0.50 1 d PD . 2
O7A O 0.1521(2) 0.3780(6) 0.7500 0.096(9) Uiso 0.50 2 d SPD . 2
C34A C 0.2627(7) 0.4768(2) 0.7500 0.097(15) Uiso 0.50 2 d SPD . 2
F2A F 0.3269(7) 0.4962(13) 0.7500 0.130(10) Uiso 0.50 2 d SPD . 2
F3A F 0.2472(8) 0.4995(8) 0.7167(5) 0.139(8) Uiso 0.50 1 d PD . 2
S3 S 0.3333 0.6667 0.37323(12) 0.115(3) Uiso 1 3 d SD . .
O8 O 0.2719(4) 0.6055(4) 0.3639(7) 0.232(12) Uiso 0.67 1 d PD . .
O9 O 0.3333 0.6667 0.41900(15) 0.162(9) Uiso 1 3 d SD . .
S4 S 0.0627(11) 0.0442(12) 0.7500 0.156(10) Uiso 0.33 2 d SP . .
C35 C 0.0000 0.0000 0.715(2) 0.12(2) Uiso 0.50 3 d SP . .
S5 S 0.3333 0.6667 0.2968(10) 0.104(10) Uiso 0.25 3 d SP . .
S6 S 0.2002(18) 0.4176(19) 0.3333(14) 0.067(12) Uiso 0.08 1 d P . .
N7 N 0.2566(14) 0.3149(11) 0.3195(6) 0.050(10) Uiso 0.25 1 d PD . 2
C36 C 0.232(2) 0.2821(14) 0.2893(7) 0.11(2) Uiso 0.25 1 d PD . 2
C37 C 0.2029(19) 0.2404(14) 0.2500 0.101(15) Uiso 0.50 2 d SPD . 2
N8 N 0.1653(7) 0.196(2) 0.7500 0.159(18) Uiso 0.50 2 d SPD A 3
C38 C 0.2234(6) 0.222(2) 0.7500 0.17(2) Uiso 0.50 2 d SPD A 3
C39 C 0.2963(8) 0.265(2) 0.7500 0.14(2) Uiso 0.50 2 d SPD A 3
N9 N 0.0483(7) 0.3975(9) 0.3428(9) 0.071(9) Uiso 0.38 1 d PD B 4
C40 C 0.0103(6) 0.4171(10) 0.3370(14) 0.104(14) Uiso 0.38 1 d PD B 4
C41 C -0.0511(8) 0.4223(13) 0.3371(12) 0.079(11) Uiso 0.38 1 d PD B 4
N10 N -0.0502(15) 0.4549(16) 0.4260(5) 0.140(15) Uiso 0.38 1 d PD C 5
C42 C -0.0305(12) 0.4719(13) 0.4600(4) 0.052(9) Uiso 0.38 1 d PD C 5
C43 C 0.0000 0.5000 0.5000 0.081(8) Uiso 0.75 2 d SPD . 5
N11 N 0.5131(7) 0.3826(15) 0.2500 0.12(2) Uiso 0.33 2 d SPD D 6
C44 C 0.4612(7) 0.3796(13) 0.2500 0.075(17) Uiso 0.33 2 d SPD D 6
C45 C 0.4057(10) 0.3919(16) 0.2500 0.076(17) Uiso 0.33 2 d SPD D 6
N12 N -0.0080(13) 0.4884(13) 0.4772(5) 0.024(7) Uiso 0.25 1 d PD . 7
C46 C -0.022(3) 0.472(3) 0.4418(5) 0.13(3) Uiso 0.25 1 d PD E 7
C47 C -0.032(2) 0.457(2) 0.3959(6) 0.065(15) Uiso 0.25 1 d PD E 7
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O4 Gd1 O3 142.5(2) . 9_556 ?
O4 Gd1 O2 74.8(2) . . ?
O3 Gd1 O2 70.53(19) 9_556 . ?
O4 Gd1 N6 65.8(2) . . ?
O3 Gd1 N6 115.2(2) 9_556 . ?
O2 Gd1 N6 72.8(2) . . ?
O4 Gd1 N1 78.8(2) . . ?
O3 Gd1 N1 74.4(2) 9_556 . ?
O2 Gd1 N1 65.7(2) . . ?
N6 Gd1 N1 131.0(3) . . ?
O4 Gd1 N3 76.0(2) . . ?
O3 Gd1 N3 141.3(2) 9_556 . ?
O2 Gd1 N3 145.9(2) . . ?
N6 Gd1 N3 79.4(2) . . ?
N1 Gd1 N3 124.5(2) . . ?
O4 Gd1 N2 77.9(2) . . ?
O3 Gd1 N2 111.0(2) 9_556 . ?
O2 Gd1 N2 124.9(2) . . ?
N6 Gd1 N2 133.7(2) . . ?
N1 Gd1 N2 62.5(2) . . ?
N3 Gd1 N2 64.2(2) . . ?
O4 Gd1 N5 125.8(2) . . ?
O3 Gd1 N5 77.3(2) 9_556 . ?
O2 Gd1 N5 104.4(2) . . ?
N6 Gd1 N5 62.8(3) . . ?
N1 Gd1 N5 151.7(2) . . ?
N3 Gd1 N5 79.2(2) . . ?
N2 Gd1 N5 130.3(3) . . ?
O4 Gd1 N4 148.2(2) . . ?
O3 Gd1 N4 65.4(2) 9_556 . ?
O2 Gd1 N4 135.8(2) . . ?
N6 Gd1 N4 124.0(3) . . ?
N1 Gd1 N4 104.1(3) . . ?
N3 Gd1 N4 76.7(2) . . ?
N2 Gd1 N4 75.8(3) . . ?
N5 Gd1 N4 63.4(3) . . ?
O1 Gd2 O1 91.3(3) . 9_556 ?
O1 Gd2 O1 88.7(3) . 2 ?
O1 Gd2 O1 91.3(3) 9_556 2 ?
O1 Gd2 O1 179.998(1) . 7_556 ?
O1 Gd2 O1 88.7(3) 9_556 7_556 ?
O1 Gd2 O1 91.3(3) 2 7_556 ?
O1 Gd2 O1 91.3(3) . 8_556 ?
O1 Gd2 O1 88.7(3) 9_556 8_556 ?
O1 Gd2 O1 179.999(1) 2 8_556 ?
O1 Gd2 O1 88.7(3) 7_556 8_556 ?
O1 Gd2 O1 88.7(3) . 3 ?
O1 Gd2 O1 179.999(2) 9_556 3 ?
O1 Gd2 O1 88.7(3) 2 3 ?
O1 Gd2 O1 91.3(3) 7_556 3 ?
O1 Gd2 O1 91.3(3) 8_556 3 ?
C31 O1 Gd2 140.3(6) . . ?
C31 O2 Gd1 120.8(6) . . ?
C32 O3 Gd1 144.2(6) . 8_556 ?
C32 O4 Gd1 122.2(6) . . ?
C1 N1 C5 122.5(9) . . ?
C1 N1 Gd1 115.4(6) . . ?
C5 N1 Gd1 121.6(7) . . ?
C10 N2 C6 117.6(8) . . ?
C10 N2 Gd1 119.8(6) . . ?
C6 N2 Gd1 120.8(6) . . ?
C15 N3 C11 115.9(8) . . ?
C15 N3 Gd1 124.2(6) . . ?
C11 N3 Gd1 118.7(6) . . ?
C16 N4 C20 112.8(9) . . ?
C16 N4 Gd1 124.5(8) . . ?
C20 N4 Gd1 118.7(7) . . ?
C21 N5 C25 119.9(9) . . ?
C21 N5 Gd1 120.0(7) . . ?
C25 N5 Gd1 119.7(7) . . ?
C30 N6 C26 117.7(9) . . ?
C30 N6 Gd1 117.4(6) . . ?
C26 N6 Gd1 123.9(6) . . ?
N1 C1 C2 118.2(9) . . ?
N1 C1 C31 117.5(9) . . ?
C2 C1 C31 124.2(9) . . ?
C3 C2 C1 119.7(11) . . ?
C2 C3 C4 120.4(11) . . ?
C5 C4 C3 118.3(10) . . ?
N1 C5 C4 120.8(9) . . ?
N1 C5 C6 117.7(9) . . ?
C4 C5 C6 121.2(9) . . ?
C7 C6 N2 124.2(10) . . ?
C7 C6 C5 123.5(10) . . ?
N2 C6 C5 112.2(9) . . ?
C6 C7 C8 115.5(11) . . ?
C9 C8 C7 123.9(10) . . ?
C8 C9 C10 116.0(10) . . ?
N2 C10 C9 122.3(10) . . ?
N2 C10 C11 116.4(8) . . ?
C9 C10 C11 121.0(9) . . ?
N3 C11 C12 123.3(10) . . ?
N3 C11 C10 116.3(8) . . ?
C12 C11 C10 120.4(9) . . ?
C11 C12 C13 117.1(9) . . ?
C14 C13 C12 121.5(10) . . ?
C13 C14 C15 115.9(11) . . ?
N3 C15 C14 126.2(9) . . ?
N4 C16 C17 124.6(11) . . ?
C18 C17 C16 118.6(13) . . ?
C19 C18 C17 119.1(13) . . ?
C18 C19 C20 119.6(12) . . ?
N4 C20 C19 125.1(11) . . ?
N4 C20 C21 115.8(9) . . ?
C19 C20 C21 119.0(10) . . ?
N5 C21 C22 120.3(11) . . ?
N5 C21 C20 117.7(10) . . ?
C22 C21 C20 121.9(10) . . ?
C23 C22 C21 120.0(11) . . ?
C24 C23 C22 119.7(11) . . ?
C23 C24 C25 119.6(11) . . ?
N5 C25 C24 120.4(10) . . ?
N5 C25 C26 116.1(9) . . ?
C24 C25 C26 123.4(10) . . ?
N6 C26 C27 121.9(10) . . ?
N6 C26 C25 115.1(9) . . ?
C27 C26 C25 122.9(9) . . ?
C28 C27 C26 117.8(10) . . ?
C29 C28 C27 121.1(11) . . ?
C28 C29 C30 118.0(10) . . ?
N6 C30 C29 123.4(9) . . ?
N6 C30 C32 114.4(8) . . ?
C29 C30 C32 122.2(10) . . ?
O1 C31 O2 125.0(9) . . ?
O1 C31 C1 115.9(9) . . ?
O2 C31 C1 119.0(9) . . ?
O3 C32 O4 125.1(9) . . ?
O3 C32 C30 117.8(9) . . ?
O4 C32 C30 116.9(9) . . ?
O5 S1 O5 115.7(3) . 3_565 ?
O5 S1 O5 115.7(3) . 2_665 ?
O5 S1 O5 115.7(3) 3_565 2_665 ?
O5 S1 C33 102.2(4) . . ?
O5 S1 C33 102.2(4) 3_565 . ?
O5 S1 C33 102.2(4) 2_665 . ?
F1 C33 F1 106.2(9) 2_665 3_565 ?
F1 C33 F1 106.2(9) 2_665 . ?
F1 C33 F1 106.2(9) 3_565 . ?
F1 C33 S1 112.5(9) 2_665 . ?
F1 C33 S1 112.5(9) 3_565 . ?
F1 C33 S1 112.5(9) . . ?
O6 S2 O6 109.1(9) 10_557 . ?
O6 S2 O7 113.9(5) 10_557 . ?
O6 S2 O7 113.9(5) . . ?
O6 S2 C34 109.9(4) 10_557 . ?
O6 S2 C34 109.9(4) . . ?
O7 S2 C34 99.7(7) . . ?
F3 C34 F3 113.1(19) 10_557 . ?
F3 C34 F2 107.8(12) 10_557 . ?
F3 C34 F2 107.8(12) . . ?
F3 C34 S2 115.0(8) 10_557 . ?
F3 C34 S2 115.0(8) . . ?
F2 C34 S2 96.4(12) . . ?
O7A S2A O6A 115.9(4) . 10_557 ?
O7A S2A O6A 115.9(4) . . ?
O6A S2A O6A 114.5(9) 10_557 . ?
O7A S2A C34A 96.2(7) . . ?
O6A S2A C34A 105.7(5) 10_557 . ?
O6A S2A C34A 105.7(5) . . ?
F3A C34A F3A 108(2) . 10_557 ?
F3A C34A F2A 110.7(11) . . ?
F3A C34A F2A 110.7(11) 10_557 . ?
F3A C34A S2A 110.7(8) . . ?
F3A C34A S2A 110.7(8) 10_557 . ?
F2A C34A S2A 106.5(13) . . ?
O9 S3 O8 101.7(9) . 3_565 ?
O9 S3 O8 101.7(9) . 2_665 ?
O8 S3 O8 116.0(6) 3_565 2_665 ?
O9 S3 O8 101.7(9) . . ?
O8 S3 O8 116.0(6) 3_565 . ?
O8 S3 O8 116.0(6) 2_665 . ?
O9 S3 S5 180.000(9) . . ?
O8 S3 S5 78.3(9) 3_565 . ?
O8 S3 S5 78.3(9) 2_665 . ?
O8 S3 S5 78.3(9) . . ?
C35 S4 C35 81(4) 10_557 . ?
C35 S4 S4 48.9(13) 10_557 2 ?
C35 S4 S4 48.9(13) . 2 ?
C35 S4 S4 48.9(13) 10_557 3 ?
C35 S4 S4 48.9(13) . 3 ?
S4 S4 S4 59.999(5) 2 3 ?
S4 C35 S4 82(3) 2 3 ?
S4 C35 S4 82(3) 2 . ?
S4 C35 S4 82(3) 3 . ?
N7 C36 C37 177(6) . . ?
C36 C37 C36 111(3) . 10_556 ?
N8 C38 C39 170(6) . . ?
N9 C40 C41 162(3) . . ?
N10 C42 C43 173(3) . . ?
C42 C43 C42 180.000(7) 7_566 . ?
N11 C44 C45 167(3) . . ?
C46 N12 N12 177(6) . 7_566 ?
N12 C46 C47 174(6) . . ?
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
Gd1 O4 2.354(6) . ?
Gd1 O3 2.385(7) 9_556 ?
Gd1 O2 2.432(6) . ?
Gd1 N6 2.498(8) . ?
Gd1 N1 2.559(8) . ?
Gd1 N3 2.590(7) . ?
Gd1 N2 2.592(7) . ?
Gd1 N5 2.616(8) . ?
Gd1 N4 2.641(9) . ?
Gd2 O1 2.268(7) . ?
Gd2 O1 2.268(7) 9_556 ?
Gd2 O1 2.268(7) 2 ?
Gd2 O1 2.268(7) 7_556 ?
Gd2 O1 2.268(7) 8_556 ?
Gd2 O1 2.268(7) 3 ?
O1 C31 1.269(12) . ?
O2 C31 1.272(12) . ?
O3 C32 1.287(12) . ?
O3 Gd1 2.385(7) 8_556 ?
O4 C32 1.293(12) . ?
N1 C1 1.320(11) . ?
N1 C5 1.332(12) . ?
N2 C10 1.322(11) . ?
N2 C6 1.387(13) . ?
N3 C15 1.321(12) . ?
N3 C11 1.385(11) . ?
N4 C16 1.315(13) . ?
N4 C20 1.356(12) . ?
N5 C21 1.352(13) . ?
N5 C25 1.357(13) . ?
N6 C30 1.328(12) . ?
N6 C26 1.357(12) . ?
C1 C2 1.419(14) . ?
C1 C31 1.482(13) . ?
C2 C3 1.343(15) . ?
C3 C4 1.379(15) . ?
C4 C5 1.373(14) . ?
C5 C6 1.528(13) . ?
C6 C7 1.331(14) . ?
C7 C8 1.408(15) . ?
C8 C9 1.335(15) . ?
C9 C10 1.427(14) . ?
C10 C11 1.505(14) . ?
C11 C12 1.395(12) . ?
C12 C13 1.402(16) . ?
C13 C14 1.384(15) . ?
C14 C15 1.404(13) . ?
C16 C17 1.389(16) . ?
C17 C18 1.350(17) . ?
C18 C19 1.303(17) . ?
C19 C20 1.356(14) . ?
C20 C21 1.533(16) . ?
C21 C22 1.381(15) . ?
C22 C23 1.370(16) . ?
C23 C24 1.361(15) . ?
C24 C25 1.391(14) . ?
C25 C26 1.491(15) . ?
C26 C27 1.378(15) . ?
C27 C28 1.361(15) . ?
C28 C29 1.359(14) . ?
C29 C30 1.360(13) . ?
C30 C32 1.502(13) . ?
S1 O5 1.451(7) . ?
S1 O5 1.451(7) 3_565 ?
S1 O5 1.451(7) 2_665 ?
S1 C33 1.760(19) . ?
C33 F1 1.327(10) 2_665 ?
C33 F1 1.327(10) 3_565 ?
C33 F1 1.327(10) . ?
S2 O6 1.435(5) 10_557 ?
S2 O6 1.435(5) . ?
S2 O7 1.435(5) . ?
S2 C34 1.800(4) . ?
C34 F3 1.333(14) 10_557 ?
C34 F3 1.333(14) . ?
C34 F2 1.339(17) . ?
S2A O7A 1.435(5) . ?
S2A O6A 1.436(5) 10_557 ?
S2A O6A 1.436(5) . ?
S2A C34A 1.800(4) . ?
C34A F3A 1.294(14) . ?
C34A F3A 1.294(14) 10_557 ?
C34A F2A 1.312(16) . ?
S3 O9 1.433(4) . ?
S3 O8 1.440(5) 3_565 ?
S3 O8 1.440(5) 2_665 ?
S3 O8 1.440(5) . ?
S3 S5 2.39(3) . ?
S4 C35 1.69(4) 10_557 ?
S4 C35 1.69(4) . ?
S4 S4 2.22(4) 2 ?
S4 S4 2.22(4) 3 ?
C35 S4 1.69(4) 2 ?
C35 S4 1.69(4) 3 ?
N7 C36 1.165(17) . ?
C36 C37 1.495(16) . ?
C37 C36 1.495(16) 10_556 ?
N8 C38 1.158(15) . ?
C38 C39 1.461(16) . ?
N9 C40 1.181(17) . ?
C40 C41 1.475(16) . ?
N10 C42 1.146(16) . ?
C42 C43 1.423(13) . ?
C43 C42 1.423(13) 7_566 ?
N11 C44 1.159(16) . ?
C44 C45 1.439(18) . ?
N12 C46 1.162(16) . ?
N12 N12 1.50(3) 7_566 ?
C46 C47 1.474(17) . ?
