#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516556.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_4516556
loop_
_publ_author_name
'Reger, Daniel L.'
'Leitner, Andrew'
'Smith, Mark D.'
_publ_section_title
;
 Homochiral, Helical Coordination Complexes of Lanthanides(III) and
 Mixed-Metal Lanthanides(III): Impact of the 1,8-Naphthalimide
 Supramolecular Tecton on Structure, Magnetic Properties, and Luminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5637
_journal_paper_doi               10.1021/acs.cgd.5b01387
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C122 H85 Gd3 N8 O41, 4(H2 O)'
_chemical_formula_sum            'C122 H93 Gd3 N8 O45'
_chemical_formula_weight         2862.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9247(8)
_cell_length_b                   14.9247(8)
_cell_length_c                   55.654(6)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.42
_cell_volume                     12396.7(16)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            121939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.413
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             5732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 4333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         10954
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+39.8244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10621
_reflns_number_total             10954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           5
_cod_original_cell_volume        12396.7(18)
_cod_database_code               4516556
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C13C, C13Z}
3. Restrained distances
 C14C-O3C = C14Z-O3Z
 1.45 with sigma of 0.01
 O6-C1S
 1.45 with sigma of 0.01
 C1S-C2S
 1.54 with sigma of 0.02
 O1A-O3Z_$1
 -2.75 with sigma of 0.015
 C13C-C14C \\sim C13Z-C14Z
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C13C) = Uiso(C13Z)
Uiso(C14C) = Uiso(O3C) = Uiso(C14Z) = Uiso(O3Z)
5. Others
 Fixed Sof: C13C(0.5) H13C(0.5) C14C(0.5) H14E(0.5) H14F(0.5) O3C(0.5)
 C13Z(0.5) H13Z(0.5) C14Z(0.5) H14G(0.5) H14H(0.5) O3Z(0.5) O6(0.5) C1S(0.5)
 H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13C(H13C), C13Z(H13Z), C13D(H13D)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F), C14Z(H14G,H14H), C14D(H14I,
 H14J), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A), C6B(H6B),
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C12B(H12B), C6C(H6C), C7C(H7C),
 C8C(H8C), C10C(H10C), C11C(H11C), C12C(H12C), C6D(H6D), C7D(H7D), C8D(H8D),
 C10D(H10D), C11D(H11D), C12D(H12D)
6.d Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.58536(2) 0.43886(3) 0.20103(2) 0.01943(10) Uani 1 1 d . . . . .
Gd2 Gd 0.43967(3) 0.56033(3) 0.2500 0.02303(14) Uani 1 2 d S T P . .
C1A C 0.1687(6) 0.3462(6) 0.18522(15) 0.0239(19) Uani 1 1 d . . . . .
C2A C 0.0745(6) 0.3711(6) 0.18046(14) 0.0244(19) Uani 1 1 d . . . . .
C3A C 0.0493(6) 0.4616(6) 0.18075(15) 0.030(2) Uani 1 1 d . . . . .
C4A C 0.1131(6) 0.5308(7) 0.18404(16) 0.029(2) Uani 1 1 d . . . . .
C5A C 0.2096(6) 0.5087(6) 0.18675(14) 0.024(2) Uani 1 1 d . . . . .
C6A C 0.0123(7) 0.3053(7) 0.17597(16) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.0301 0.2442 0.1756 0.043 Uiso 1 1 calc R . . . .
C7A C -0.0782(7) 0.3285(7) 0.17195(16) 0.037(2) Uani 1 1 d . . . . .
H7A H -0.1214 0.2832 0.1688 0.045 Uiso 1 1 calc R . . . .
C8A C -0.1034(6) 0.4169(7) 0.17256(17) 0.039(2) Uani 1 1 d . . . . .
H8A H -0.1644 0.4318 0.1698 0.046 Uiso 1 1 calc R . . . .
C9A C -0.0422(6) 0.4855(7) 0.17715(15) 0.031(2) Uani 1 1 d . . . . .
C10A C -0.0649(7) 0.5776(7) 0.17735(17) 0.044(3) Uani 1 1 d . . . . .
H10A H -0.1256 0.5945 0.1748 0.053 Uiso 1 1 calc R . . . .
C11A C -0.0033(8) 0.6420(8) 0.18099(19) 0.043(3) Uani 1 1 d . . . . .
H11A H -0.0214 0.7030 0.1814 0.052 Uiso 1 1 calc R . . . .
C12A C 0.0884(6) 0.6196(6) 0.18425(17) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.1320 0.6652 0.1865 0.040 Uiso 1 1 calc R . . . .
C13A C 0.3227(5) 0.3937(6) 0.19403(14) 0.0198(18) Uani 1 1 d . . . . .
H13A H 0.3239 0.3296 0.1993 0.024 Uiso 1 1 calc R . . . .
C14A C 0.3804(5) 0.4010(6) 0.17181(15) 0.0269(19) Uani 1 1 d . . . . .
H14A H 0.3523 0.3675 0.1584 0.032 Uiso 1 1 calc R . . . .
H14B H 0.3857 0.4646 0.1669 0.032 Uiso 1 1 calc R . . . .
C15A C 0.3562(6) 0.4496(6) 0.21496(15) 0.0251(19) Uani 1 1 d . . . . .
N1A N 0.2290(5) 0.4165(5) 0.18886(11) 0.0243(16) Uani 1 1 d . . . . .
O1A O 0.1944(5) 0.2694(4) 0.18608(12) 0.0387(17) Uani 1 1 d D . . . .
O2A O 0.2687(4) 0.5633(4) 0.18735(10) 0.0320(14) Uani 1 1 d . . . . .
O3A O 0.4683(4) 0.3649(4) 0.17665(10) 0.0274(14) Uani 1 1 d . . . . .
O4A O 0.4385(4) 0.4724(3) 0.21443(10) 0.0235(12) Uani 1 1 d . . . . .
O5A O 0.3086(4) 0.4717(5) 0.23228(10) 0.0347(16) Uani 1 1 d . . . . .
C1B C 0.3808(7) 0.8549(7) 0.1876(2) 0.046(3) Uani 1 1 d . . . . .
C2B C 0.3993(7) 0.9516(7) 0.19256(18) 0.038(2) Uani 1 1 d . . . . .
C3B C 0.4884(7) 0.9828(6) 0.19355(16) 0.030(2) Uani 1 1 d . . . . .
C4B C 0.5619(6) 0.9235(6) 0.19134(14) 0.0265(18) Uani 1 1 d . . . . .
C5B C 0.5446(6) 0.8274(6) 0.18670(14) 0.026(2) Uani 1 1 d . . . . .
C6B C 0.3289(8) 1.0101(8) 0.1948(2) 0.054(3) Uani 1 1 d . . . . .
H6B H 0.2692 0.9880 0.1942 0.065 Uiso 1 1 calc R . . . .
C7B C 0.3439(8) 1.1017(7) 0.1981(2) 0.049(3) Uani 1 1 d . . . . .
H7B H 0.2947 1.1416 0.1997 0.059 Uiso 1 1 calc R . . . .
C8B C 0.4298(9) 1.1335(7) 0.19890(17) 0.049(3) Uani 1 1 d . . . . .
H8B H 0.4395 1.1959 0.2011 0.059 Uiso 1 1 calc R . . . .
C9B C 0.5051(7) 1.0755(6) 0.19647(15) 0.035(2) Uani 1 1 d . . . . .
C10B C 0.5953(9) 1.1051(8) 0.19755(17) 0.049(3) Uani 1 1 d . . . . .
H10B H 0.6078 1.1669 0.2000 0.059 Uiso 1 1 calc R . . . .
C11B C 0.6628(8) 1.0473(8) 0.19517(17) 0.046(3) Uani 1 1 d . . . . .
H11B H 0.7226 1.0690 0.1953 0.055 Uiso 1 1 calc R . . . .
C12B C 0.6471(7) 0.9538(6) 0.19246(16) 0.032(2) Uani 1 1 d . . . . .
H12B H 0.6959 0.9131 0.1915 0.039 Uiso 1 1 calc R . . . .
C13B C 0.4410(8) 0.7048(5) 0.17774(15) 0.035(2) Uani 1 1 d . . . . .
H13B H 0.3754 0.6938 0.1798 0.041 Uiso 1 1 calc R . . . .
C14B C 0.4617(9) 0.6856(6) 0.15203(19) 0.055(3) Uani 1 1 d . . . . .
H14C H 0.5243 0.7030 0.1485 0.066 Uiso 1 1 calc R . . . .
H14D H 0.4556 0.6205 0.1490 0.066 Uiso 1 1 calc R . . . .
C15B C 0.4890(6) 0.6400(6) 0.19528(15) 0.0284(19) Uani 1 1 d . . . . .
N1B N 0.4563(5) 0.7994(5) 0.18448(14) 0.0301(18) Uani 1 1 d . . . . .
O1B O 0.3062(6) 0.8249(6) 0.1861(2) 0.074(3) Uani 1 1 d . . . . .
O2B O 0.6047(5) 0.7728(4) 0.18513(12) 0.0387(16) Uani 1 1 d . . . . .
O3B O 0.4031(7) 0.7331(6) 0.13681(14) 0.075(3) Uani 1 1 d . . . . .
O4B O 0.5339(4) 0.5779(4) 0.18654(10) 0.0284(14) Uani 1 1 d . . . . .
O5B O 0.4751(5) 0.6546(4) 0.21730(11) 0.0340(15) Uani 1 1 d . . . . .
C1C C 0.7214(7) 0.1510(7) 0.13421(15) 0.037(2) Uani 1 1 d . . . . .
C2C C 0.6897(6) 0.0588(7) 0.13121(16) 0.035(2) Uani 1 1 d . . . . .
C3C C 0.5964(7) 0.0420(7) 0.13179(16) 0.036(2) Uani 1 1 d . . . . .
C4C C 0.5341(6) 0.1100(7) 0.13478(14) 0.032(2) Uani 1 1 d . . . . .
C5C C 0.5651(7) 0.2042(7) 0.13661(13) 0.030(2) Uani 1 1 d . . . . .
C6C C 0.7482(8) -0.0103(8) 0.12793(19) 0.047(3) Uani 1 1 d . . . . .
H6C H 0.8106 0.0016 0.1273 0.056 Uiso 1 1 calc R . . . .
C7C C 0.7179(10) -0.0984(9) 0.1255(2) 0.060(4) Uani 1 1 d . . . . .
H7C H 0.7596 -0.1458 0.1232 0.072 Uiso 1 1 calc R . . . .
C8C C 0.6281(9) -0.1163(8) 0.12644(19) 0.051(3) Uani 1 1 d . . . . .
H8C H 0.6080 -0.1764 0.1248 0.061 Uiso 1 1 calc R . . . .
C9C C 0.5653(8) -0.0482(7) 0.12974(14) 0.039(2) Uani 1 1 d . . . . .
C10C C 0.4727(8) -0.0654(9) 0.13111(16) 0.048(3) Uani 1 1 d . . . . .
H10C H 0.4511 -0.1250 0.1297 0.058 Uiso 1 1 calc R . . . .
C11C C 0.4133(8) 0.0045(9) 0.13448(17) 0.048(3) Uani 1 1 d . . . . .
H11C H 0.3509 -0.0073 0.1357 0.058 Uiso 1 1 calc R . . . .
C12C C 0.4443(7) 0.0914(8) 0.13609(15) 0.039(2) Uani 1 1 d . . . . .
H12C H 0.4028 0.1391 0.1381 0.047 Uiso 1 1 calc R . . . .
C13C C 0.6862(7) 0.3134(7) 0.13645(18) 0.038(2) Uiso 0.5 1 d D . . A 1
H13C H 0.7520 0.3061 0.1392 0.045 Uiso 0.5 1 calc R . . A 1
C14C C 0.685(3) 0.3606(18) 0.1153(5) 0.102(4) Uiso 0.5 1 d D . . A 1
H14E H 0.6280 0.3461 0.1073 0.122 Uiso 0.5 1 calc R . . A 1
H14F H 0.7334 0.3348 0.1052 0.122 Uiso 0.5 1 calc R . . A 1
O3C O 0.6954(16) 0.4571(16) 0.1139(4) 0.102(4) Uiso 0.5 1 d D . . A 1
C13Z C 0.6862(7) 0.3134(7) 0.13645(18) 0.038(2) Uiso 0.5 1 d D . . A 2
H13Z H 0.7529 0.3096 0.1378 0.045 Uiso 0.5 1 calc R . . A 2
C14Z C 0.672(3) 0.362(3) 0.1158(4) 0.102(4) Uiso 0.5 1 d D . . A 2
H14G H 0.6732 0.4274 0.1194 0.122 Uiso 0.5 1 calc R . . A 2
H14H H 0.6125 0.3475 0.1088 0.122 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7428(16) 0.3384(14) 0.0994(4) 0.102(4) Uiso 0.5 1 d D . . A 2
C15C C 0.6568(5) 0.3577(6) 0.15977(15) 0.0254(19) Uani 1 1 d . . . . .
N1C N 0.6566(5) 0.2195(5) 0.13525(13) 0.0315(18) Uani 1 1 d . . . . .
O1C O 0.8013(5) 0.1720(5) 0.13431(14) 0.050(2) Uani 1 1 d . . . . .
O2C O 0.5146(5) 0.2676(5) 0.13916(11) 0.0389(17) Uani 1 1 d . . . . .
O4C O 0.6435(5) 0.4401(4) 0.15990(10) 0.0377(16) Uani 1 1 d . . . . .
O5C O 0.6467(4) 0.3102(4) 0.17838(10) 0.0259(14) Uani 1 1 d . . . . .
C1D C 0.9137(6) 0.4938(6) 0.24179(14) 0.026(2) Uani 1 1 d . . . . .
C2D C 0.9774(6) 0.4186(6) 0.24138(14) 0.026(2) Uani 1 1 d . . . . .
C3D C 0.9480(6) 0.3303(6) 0.23571(14) 0.028(2) Uani 1 1 d . . . . .
C4D C 0.8572(6) 0.3142(6) 0.22919(14) 0.026(2) Uani 1 1 d . . . . .
C5D C 0.7933(5) 0.3881(6) 0.22952(14) 0.0221(19) Uani 1 1 d . . . . .
C6D C 1.0667(6) 0.4346(8) 0.24719(15) 0.037(2) Uani 1 1 d . . . . .
H6D H 1.0867 0.4934 0.2510 0.045 Uiso 1 1 calc R . . . .
C7D C 1.1271(6) 0.3617(8) 0.24731(19) 0.041(3) Uani 1 1 d . . . . .
H7D H 1.1882 0.3720 0.2512 0.049 Uiso 1 1 calc R . . . .
C8D C 1.0995(7) 0.2764(8) 0.24193(16) 0.040(3) Uani 1 1 d . . . . .
H8D H 1.1415 0.2285 0.2425 0.048 Uiso 1 1 calc R . . . .
C9D C 1.0096(6) 0.2588(8) 0.23563(16) 0.037(2) Uani 1 1 d . . . . .
C10D C 0.9792(7) 0.1740(7) 0.22847(17) 0.038(2) Uani 1 1 d . . . . .
H10D H 1.0198 0.1250 0.2285 0.046 Uiso 1 1 calc R . . . .
C11D C 0.8925(7) 0.1603(7) 0.22146(18) 0.041(3) Uani 1 1 d . . . . .
H11D H 0.8739 0.1027 0.2161 0.049 Uiso 1 1 calc R . . . .
C12D C 0.8314(6) 0.2311(6) 0.22213(15) 0.029(2) Uani 1 1 d . . . . .
H12D H 0.7709 0.2209 0.2176 0.035 Uiso 1 1 calc R . . . .
C13D C 0.7566(6) 0.5433(6) 0.23994(17) 0.029(2) Uani 1 1 d . . . . .
H13D H 0.7821 0.5861 0.2520 0.035 Uiso 1 1 calc R . . . .
C14D C 0.7426(6) 0.5969(6) 0.21665(14) 0.0259(19) Uani 1 1 d . . . . .
H14I H 0.6960 0.6432 0.2192 0.031 Uiso 1 1 calc R . . . .
H14J H 0.7990 0.6276 0.2122 0.031 Uiso 1 1 calc R . . . .
C15D C 0.6693(5) 0.5071(5) 0.25085(14) 0.0162(16) Uani 1 1 d . . . . .
N1D N 0.8224(5) 0.4712(5) 0.23724(13) 0.0245(17) Uani 1 1 d . . . . .
O1D O 0.9339(4) 0.5707(4) 0.24553(10) 0.0316(14) Uani 1 1 d . . . . .
O2D O 0.7146(4) 0.3784(4) 0.22346(10) 0.0235(13) Uani 1 1 d . . . . .
O3D O 0.7157(4) 0.5387(4) 0.19759(10) 0.0267(14) Uani 1 1 d . . . . .
O4D O 0.5976(4) 0.5212(3) 0.23870(9) 0.0194(12) Uani 1 1 d . . . . .
O5D O 0.6736(4) 0.4689(4) 0.27039(9) 0.0208(12) Uani 1 1 d . . . . .
O6 O 0.3319(16) 0.6762(17) 0.2561(3) 0.053(6) Uani 0.5 1 d D . . B -1
C1S C 0.309(3) 0.7591(18) 0.2444(7) 0.134(16) Uiso 0.5 1 d D . . B -1
H1SA H 0.2459 0.7528 0.2391 0.160 Uiso 0.5 1 calc R . . B -1
H1SB H 0.3455 0.7614 0.2295 0.160 Uiso 0.5 1 calc R . . B -1
C2S C 0.316(3) 0.849(2) 0.2554(7) 0.124(14) Uiso 0.5 1 d D . . B -1
H2SA H 0.3470 0.8438 0.2709 0.187 Uiso 0.5 1 calc R . . B -1
H2SB H 0.2560 0.8733 0.2579 0.187 Uiso 0.5 1 calc R . . B -1
H2SC H 0.3501 0.8884 0.2448 0.187 Uiso 0.5 1 calc R . . B -1
O7 O 0.7280(5) 0.6635(5) 0.16334(12) 0.0418(18) Uani 1 1 d . . . . .
O8 O 0.2321(8) 0.8415(8) 0.1344(2) 0.105(4) Uiso 1 1 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'
Gd Gd -0.1653 3.9035 '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'
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
O3A Gd1 Gd2 101.29(13) . .
O3A Gd1 O5C 68.59(19) . .
O3A Gd1 C15D 153.14(19) . .
O4A Gd1 Gd2 34.12(13) . .
O4A Gd1 O3A 67.26(18) . .
O4A Gd1 O4C 128.4(2) . .
O4A Gd1 O5C 131.86(19) . .
O4A Gd1 C15D 91.28(19) . .
O4A Gd1 O2D 129.87(18) . .
O4A Gd1 O3D 128.97(19) . .
O4A Gd1 O4D 72.08(18) . .
O4A Gd1 O5D 68.58(18) . 8_665
O4B Gd1 Gd2 69.54(14) . .
O4B Gd1 O3A 88.6(2) . .
O4B Gd1 O4A 67.65(19) . .
O4B Gd1 O4C 77.8(2) . .
O4B Gd1 O5C 129.07(19) . .
O4B Gd1 C15D 98.28(19) . .
O4B Gd1 O2D 138.6(2) . .
O4B Gd1 O3D 72.39(19) . .
O4B Gd1 O4D 82.80(19) . .
O4B Gd1 O5D 135.91(18) . 8_665
O4C Gd1 Gd2 147.25(16) . .
O4C Gd1 O3A 75.0(2) . .
O4C Gd1 O5C 53.0(2) . .
O4C Gd1 C15D 131.8(2) . .
O4C Gd1 O2D 101.5(2) . .
O4C Gd1 O3D 69.0(2) . .
O4C Gd1 O5D 136.8(2) . 8_665
O5C Gd1 Gd2 156.46(13) . .
O5C Gd1 C15D 122.84(19) . .
C15D Gd1 Gd2 58.03(13) . .
O2D Gd1 Gd2 104.50(13) . .
O2D Gd1 O3A 131.79(19) . .
O2D Gd1 O5C 71.62(19) . .
O2D Gd1 C15D 51.22(18) . .
O3D Gd1 Gd2 102.26(13) . .
O3D Gd1 O3A 141.92(19) . .
O3D Gd1 O5C 97.92(19) . .
O3D Gd1 C15D 64.27(18) . .
O3D Gd1 O2D 69.05(19) . .
O4D Gd1 Gd2 38.04(13) . .
O4D Gd1 O3A 138.65(19) . .
O4D Gd1 O4C 140.7(2) . .
O4D Gd1 O5C 143.36(18) . .
O4D Gd1 C15D 21.14(18) . .
O4D Gd1 O2D 71.98(18) . .
O4D Gd1 O3D 72.65(18) . .
O4D Gd1 O5D 79.17(17) . 8_665
O5D Gd1 Gd2 71.53(12) 8_665 .
O5D Gd1 O3A 79.46(19) 8_665 .
O5D Gd1 O5C 85.49(18) 8_665 .
O5D Gd1 C15D 77.61(18) 8_665 .
O5D Gd1 O2D 71.30(18) 8_665 .
O5D Gd1 O3D 136.67(18) 8_665 .
Gd1 Gd2 Gd1 88.302(17) . 8_665
C15A Gd2 Gd1 110.87(17) . 8_665
C15A Gd2 Gd1 59.92(17) 8_665 8_665
C15A Gd2 Gd1 110.87(17) 8_665 .
C15A Gd2 Gd1 59.92(17) . .
C15A Gd2 C15A 168.4(3) . 8_665
O4A Gd2 Gd1 34.00(14) . .
O4A Gd2 Gd1 105.99(13) . 8_665
O4A Gd2 Gd1 105.99(13) 8_665 .
O4A Gd2 Gd1 34.00(14) 8_665 8_665
O4A Gd2 C15A 26.4(2) 8_665 8_665
O4A Gd2 C15A 144.9(2) 8_665 .
O4A Gd2 C15A 26.4(2) . .
O4A Gd2 C15A 144.9(2) . 8_665
O4A Gd2 O4A 134.6(3) 8_665 .
O4A Gd2 O5A 52.24(19) 8_665 8_665
O4A Gd2 O5A 138.4(2) . 8_665
O4A Gd2 O5A 52.25(19) . .
O4A Gd2 O5A 138.4(2) 8_665 .
O4A Gd2 O4D 70.68(18) . .
O4A Gd2 O4D 72.02(17) 8_665 .
O4A Gd2 O4D 72.02(17) . 8_665
O4A Gd2 O4D 70.68(18) 8_665 8_665
O4A Gd2 O6 104.4(4) 8_665 .
O4A Gd2 O6 121.0(4) . .
O5A Gd2 Gd1 85.25(14) . .
O5A Gd2 Gd1 109.52(15) 8_665 .
O5A Gd2 Gd1 85.25(14) 8_665 8_665
O5A Gd2 Gd1 109.51(15) . 8_665
O5A Gd2 C15A 159.2(2) . 8_665
O5A Gd2 C15A 25.9(2) . .
O5A Gd2 C15A 25.9(2) 8_665 8_665
O5A Gd2 C15A 159.2(2) 8_665 .
O5A Gd2 O5A 159.8(3) . 8_665
O5B Gd2 Gd1 139.56(16) . 8_665
O5B Gd2 Gd1 67.43(14) . .
O5B Gd2 Gd1 67.43(14) 8_665 8_665
O5B Gd2 Gd1 139.56(16) 8_665 .
O5B Gd2 C15A 97.9(2) . 8_665
O5B Gd2 C15A 85.2(2) . .
O5B Gd2 C15A 85.2(2) 8_665 8_665
O5B Gd2 C15A 97.9(2) 8_665 .
O5B Gd2 O4A 71.84(19) 8_665 8_665
O5B Gd2 O4A 121.0(2) 8_665 .
O5B Gd2 O4A 121.0(2) . 8_665
O5B Gd2 O4A 71.84(19) . .
O5B Gd2 O5A 74.1(2) . 8_665
O5B Gd2 O5A 74.1(2) 8_665 .
O5B Gd2 O5A 100.5(2) 8_665 8_665
O5B Gd2 O5A 100.5(2) . .
O5B Gd2 O5B 149.5(3) . 8_665
O5B Gd2 O4D 74.61(19) 8_665 8_665
O5B Gd2 O4D 74.61(19) . .
O5B Gd2 O4D 134.52(18) 8_665 .
O5B Gd2 O4D 134.52(18) . 8_665
O5B Gd2 O6 69.5(7) 8_665 .
O5B Gd2 O6 80.2(6) . .
O4D Gd2 Gd1 36.76(12) . .
O4D Gd2 Gd1 36.76(12) 8_665 8_665
O4D Gd2 Gd1 67.15(11) . 8_665
O4D Gd2 Gd1 67.14(11) 8_665 .
O4D Gd2 C15A 96.0(2) 8_665 8_665
O4D Gd2 C15A 74.2(2) . 8_665
O4D Gd2 C15A 96.0(2) . .
O4D Gd2 C15A 74.2(2) 8_665 .
O4D Gd2 O5A 120.09(19) 8_665 8_665
O4D Gd2 O5A 120.09(19) . .
O4D Gd2 O5A 77.81(19) 8_665 .
O4D Gd2 O5A 77.81(19) . 8_665
O4D Gd2 O4D 68.0(2) 8_665 .
O6 Gd2 Gd1 143.7(4) . .
O6 Gd2 Gd1 127.8(4) . 8_665
O6 Gd2 C15A 102.9(6) . .
O6 Gd2 C15A 88.6(6) . 8_665
O6 Gd2 O5A 85.1(7) . .
O6 Gd2 O5A 74.9(7) . 8_665
O6 Gd2 O4D 143.3(7) . 8_665
O6 Gd2 O4D 146.9(8) . .
N1A C1A C2A 116.7(8) . .
O1A C1A C2A 123.1(8) . .
O1A C1A N1A 120.2(8) . .
C3A C2A C1A 119.7(8) . .
C6A C2A C1A 119.7(8) . .
C6A C2A C3A 120.6(9) . .
C2A C3A C4A 121.6(9) . .
C2A C3A C9A 119.8(9) . .
C4A C3A C9A 118.6(9) . .
C3A C4A C5A 120.1(9) . .
C12A C4A C3A 121.6(9) . .
C12A C4A C5A 118.3(8) . .
N1A C5A C4A 115.2(8) . .
O2A C5A C4A 124.3(8) . .
O2A C5A N1A 120.6(8) . .
C2A C6A H6A 120.0 . .
C2A C6A C7A 120.0(10) . .
C7A C6A H6A 120.0 . .
C6A C7A H7A 120.2 . .
C8A C7A C6A 119.7(9) . .
C8A C7A H7A 120.2 . .
C7A C8A H8A 119.0 . .
C7A C8A C9A 122.0(9) . .
C9A C8A H8A 119.0 . .
C8A C9A C3A 118.0(9) . .
C8A C9A C10A 123.8(9) . .
C10A C9A C3A 118.1(9) . .
C9A C10A H10A 119.0 . .
C11A C10A C9A 122.0(10) . .
C11A C10A H10A 119.0 . .
C10A C11A H11A 119.7 . .
C10A C11A C12A 120.6(10) . .
C12A C11A H11A 119.7 . .
C4A C12A C11A 118.9(9) . .
C4A C12A H12A 120.5 . .
C11A C12A H12A 120.5 . .
C14A C13A H13A 107.2 . .
C14A C13A C15A 113.7(7) . .
C15A C13A H13A 107.2 . .
N1A C13A H13A 107.2 . .
N1A C13A C14A 111.5(6) . .
N1A C13A C15A 109.7(6) . .
C13A C14A H14A 109.7 . .
C13A C14A H14B 109.7 . .
H14A C14A H14B 108.2 . .
O3A C14A C13A 109.8(6) . .
O3A C14A H14A 109.7 . .
O3A C14A H14B 109.7 . .
C13A C15A Gd2 172.0(6) . .
O4A C15A Gd2 55.9(4) . .
O4A C15A C13A 116.5(7) . .
O5A C15A Gd2 64.1(5) . .
O5A C15A C13A 123.6(7) . .
O5A C15A O4A 119.9(8) . .
C1A N1A C5A 126.1(8) . .
C1A N1A C13A 117.9(7) . .
C5A N1A C13A 116.0(7) . .
C14A O3A Gd1 125.3(5) . .
Gd1 O4A Gd2 111.9(2) . .
C15A O4A Gd1 147.4(5) . .
C15A O4A Gd2 97.7(5) . .
C15A O5A Gd2 90.0(5) . .
N1B C1B C2B 116.3(9) . .
O1B C1B C2B 122.9(10) . .
O1B C1B N1B 120.8(10) . .
C3B C2B C1B 120.0(8) . .
C6B C2B C1B 119.3(10) . .
C6B C2B C3B 120.6(10) . .
C2B C3B C4B 121.4(8) . .
C2B C3B C9B 119.6(9) . .
C9B C3B C4B 119.0(9) . .
C3B C4B C5B 119.1(8) . .
C12B C4B C3B 121.1(8) . .
C12B C4B C5B 119.7(8) . .
N1B C5B C4B 118.2(8) . .
O2B C5B C4B 122.3(9) . .
O2B C5B N1B 119.5(8) . .
C2B C6B H6B 119.6 . .
C2B C6B C7B 120.7(12) . .
C7B C6B H6B 119.6 . .
C6B C7B H7B 120.2 . .
C8B C7B C6B 119.7(10) . .
C8B C7B H7B 120.2 . .
C7B C8B H8B 119.2 . .
C7B C8B C9B 121.6(10) . .
C9B C8B H8B 119.2 . .
C3B C9B C8B 117.8(10) . .
C3B C9B C10B 118.5(9) . .
C10B C9B C8B 123.6(10) . .
C9B C10B H10B 119.6 . .
C11B C10B C9B 120.7(10) . .
C11B C10B H10B 119.6 . .
C10B C11B H11B 119.3 . .
C10B C11B C12B 121.4(11) . .
C12B C11B H11B 119.3 . .
C4B C12B C11B 119.2(9) . .
C4B C12B H12B 120.4 . .
C11B C12B H12B 120.4 . .
C14B C13B H13B 106.2 . .
C14B C13B C15B 112.9(8) . .
C15B C13B H13B 106.2 . .
N1B C13B H13B 106.2 . .
N1B C13B C14B 113.3(8) . .
N1B C13B C15B 111.4(7) . .
C13B C14B H14C 109.5 . .
C13B C14B H14D 109.5 . .
H14C C14B H14D 108.1 . .
O3B C14B C13B 110.6(10) . .
O3B C14B H14C 109.5 . .
O3B C14B H14D 109.5 . .
O4B C15B C13B 117.9(7) . .
O4B C15B O5B 126.7(8) . .
O5B C15B C13B 115.4(8) . .
C1B N1B C13B 118.0(8) . .
C5B N1B C1B 124.8(8) . .
C5B N1B C13B 117.2(8) . .
C15B O4B Gd1 134.3(5) . .
C15B O5B Gd2 133.1(6) . .
N1C C1C C2C 117.7(9) . .
O1C C1C C2C 123.5(9) . .
O1C C1C N1C 118.6(10) . .
C3C C2C C1C 118.8(9) . .
C6C C2C C1C 121.3(10) . .
C6C C2C C3C 119.9(10) . .
C2C C3C C9C 119.0(10) . .
C4C C3C C2C 122.2(9) . .
C4C C3C C9C 118.8(10) . .
C3C C4C C5C 119.5(9) . .
C12C C4C C3C 120.9(10) . .
C12C C4C C5C 119.6(9) . .
N1C C5C C4C 117.4(9) . .
O2C C5C C4C 123.4(9) . .
O2C C5C N1C 119.2(9) . .
C2C C6C H6C 119.4 . .
C2C C6C C7C 121.2(12) . .
C7C C6C H6C 119.4 . .
C6C C7C H7C 120.1 . .
C8C C7C C6C 119.8(12) . .
C8C C7C H7C 120.1 . .
C7C C8C H8C 119.3 . .
C7C C8C C9C 121.4(11) . .
C9C C8C H8C 119.3 . .
C8C C9C C3C 118.7(11) . .
C8C C9C C10C 122.3(11) . .
C10C C9C C3C 119.1(11) . .
C9C C10C H10C 120.0 . .
C11C C10C C9C 120.0(11) . .
C11C C10C H10C 120.0 . .
C10C C11C H11C 119.9 . .
C12C C11C C10C 120.2(10) . .
C12C C11C H11C 119.9 . .
C4C C12C C11C 121.0(11) . .
C4C C12C H12C 119.5 . .
C11C C12C H12C 119.5 . .
C14C C13C H13C 101.4 . .
C14C C13C C15C 120.4(16) . .
C14C C13C N1C 116.6(17) . .
C15C C13C H13C 101.4 . .
N1C C13C H13C 101.4 . .
N1C C13C C15C 111.5(8) . .
C13C C14C H14E 106.4 . .
C13C C14C H14F 106.4 . .
C13C C14C O3C 124(3) . .
H14E C14C H14F 106.4 . .
O3C C14C H14E 106.4 . .
O3C C14C H14F 106.4 . .
C14Z C13Z H13Z 104.4 . .
C14Z C13Z C15C 115.8(16) . .
C14Z C13Z N1C 115(2) . .
C15C C13Z H13Z 104.4 . .
N1C C13Z H13Z 104.4 . .
N1C C13Z C15C 111.5(8) . .
C13Z C14Z H14G 110.5 . .
C13Z C14Z H14H 110.5 . .
C13Z C14Z O3Z 106(2) . .
H14G C14Z H14H 108.7 . .
O3Z C14Z H14G 110.5 . .
O3Z C14Z H14H 110.5 . .
O4C C15C C13C 118.7(8) . .
O4C C15C C13Z 118.7(8) . .
O4C C15C O5C 122.0(8) . .
O5C C15C C13C 119.3(8) . .
O5C C15C C13Z 119.3(8) . .
C1C N1C C13C 119.1(8) . .
C1C N1C C13Z 119.1(8) . .
C5C N1C C1C 123.9(8) . .
C5C N1C C13C 116.8(8) . .
C5C N1C C13Z 116.8(8) . .
C15C O4C Gd1 93.1(5) . .
C15C O5C Gd1 91.5(5) . .
N1D C1D C2D 115.8(8) . .
O1D C1D C2D 124.7(8) . .
O1D C1D N1D 119.6(8) . .
C3D C2D C1D 120.7(8) . .
C6D C2D C1D 119.0(9) . .
C6D C2D C3D 120.3(9) . .
C4D C3D C2D 120.4(8) . .
C9D C3D C2D 120.0(9) . .
C9D C3D C4D 119.6(9) . .
C3D C4D C5D 119.5(8) . .
C12D C4D C3D 119.8(8) . .
C12D C4D C5D 120.6(8) . .
N1D C5D C4D 118.5(7) . .
O2D C5D C4D 122.1(8) . .
O2D C5D N1D 119.4(8) . .
C2D C6D H6D 120.7 . .
C2D C6D C7D 118.7(10) . .
C7D C6D H6D 120.7 . .
C6D C7D H7D 119.2 . .
C8D C7D C6D 121.5(9) . .
C8D C7D H7D 119.2 . .
C7D C8D H8D 119.6 . .
C7D C8D C9D 120.8(10) . .
C9D C8D H8D 119.6 . .
C3D C9D C8D 118.6(11) . .
C10D C9D C3D 118.3(9) . .
C10D C9D C8D 123.0(9) . .
C9D C10D H10D 119.2 . .
C11D C10D C9D 121.5(9) . .
C11D C10D H10D 119.2 . .
C10D C11D H11D 120.1 . .
C10D C11D C12D 119.8(10) . .
C12D C11D H11D 120.1 . .
C4D C12D C11D 120.9(9) . .
C4D C12D H12D 119.5 . .
C11D C12D H12D 119.5 . .
C14D C13D H13D 106.5 . .
C15D C13D H13D 106.5 . .
C15D C13D C14D 113.7(7) . .
N1D C13D H13D 106.5 . .
N1D C13D C14D 112.8(7) . .
N1D C13D C15D 110.5(7) . .
C13D C14D H14I 109.6 . .
C13D C14D H14J 109.6 . .
H14I C14D H14J 108.1 . .
O3D C14D C13D 110.3(7) . .
O3D C14D H14I 109.6 . .
O3D C14D H14J 109.6 . .
C13D C15D Gd1 95.8(5) . .
O4D C15D Gd1 43.2(3) . .
O4D C15D C13D 116.1(7) . .
O5D C15D Gd1 129.6(5) . .
O5D C15D C13D 118.0(7) . .
O5D C15D O4D 125.9(7) . .
C1D N1D C13D 116.7(7) . .
C5D N1D C1D 124.5(7) . .
C5D N1D C13D 118.7(7) . .
C5D O2D Gd1 147.3(6) . .
C14D O3D Gd1 122.2(5) . .
Gd1 O4D Gd2 105.2(2) . .
C15D O4D Gd1 115.7(4) . .
C15D O4D Gd2 133.6(5) . .
C15D O5D Gd1 133.8(5) . 8_665
C1S O6 Gd2 136(2) . .
O6 C1S H1SA 106.1 . .
O6 C1S H1SB 106.1 . .
O6 C1S C2S 125(3) . .
H1SA C1S H1SB 106.3 . .
C2S C1S H1SA 106.1 . .
C2S C1S H1SB 106.1 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd2 3.9296(6) .
Gd1 O3A 2.472(6) .
Gd1 O4A 2.368(6) .
Gd1 O4B 2.355(5) .
Gd1 O4C 2.448(6) .
Gd1 O5C 2.473(6) .
Gd1 C15D 3.208(8) .
Gd1 O2D 2.468(6) .
Gd1 O3D 2.458(6) .
Gd1 O4D 2.437(5) .
Gd1 O5D 2.450(5) 8_665
Gd2 Gd1 3.9297(6) 8_665
Gd2 C15A 2.844(8) .
Gd2 C15A 2.844(8) 8_665
Gd2 O4A 2.375(5) 8_665
Gd2 O4A 2.375(5) .
Gd2 O5A 2.559(6) .
Gd2 O5A 2.559(6) 8_665
Gd2 O5B 2.360(6) .
Gd2 O5B 2.360(6) 8_665
Gd2 O4D 2.509(6) .
Gd2 O4D 2.509(5) 8_665
Gd2 O6 2.386(12) .
C1A C2A 1.478(12) .
C1A N1A 1.397(11) .
C1A O1A 1.209(10) .
C2A C3A 1.402(13) .
C2A C6A 1.375(13) .
C3A C4A 1.417(13) .
C3A C9A 1.426(13) .
C4A C5A 1.486(13) .
C4A C12A 1.375(13) .
C5A N1A 1.410(12) .
C5A O2A 1.202(11) .
C6A H6A 0.9500 .
C6A C7A 1.411(14) .
C7A H7A 0.9500 .
C7A C8A 1.372(15) .
C8A H8A 0.9500 .
C8A C9A 1.396(14) .
C9A C10A 1.416(15) .
C10A H10A 0.9500 .
C10A C11A 1.345(15) .
C11A H11A 0.9500 .
C11A C12A 1.421(15) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.511(11) .
C13A C15A 1.517(12) .
C13A N1A 1.467(10) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.443(10) .
C15A O4A 1.276(10) .
C15A O5A 1.241(10) .
C1B C2B 1.495(14) .
C1B N1B 1.410(13) .
C1B O1B 1.204(13) .
C2B C3B 1.410(14) .
C2B C6B 1.371(15) .
C3B C4B 1.415(13) .
C3B C9B 1.414(13) .
C4B C5B 1.480(12) .
C4B C12B 1.350(13) .
C5B N1B 1.388(12) .
C5B O2B 1.215(11) .
C6B H6B 0.9500 .
C6B C7B 1.397(16) .
C7B H7B 0.9500 .
C7B C8B 1.368(17) .
C8B H8B 0.9500 .
C8B C9B 1.426(15) .
C9B C10B 1.419(15) .
C10B H10B 0.9500 .
C10B C11B 1.332(16) .
C11B H11B 0.9500 .
C11B C12B 1.424(15) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.492(14) .
C13B C15B 1.549(12) .
C13B N1B 1.478(11) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.409(12) .
C15B O4B 1.243(10) .
C15B O5B 1.262(10) .
C1C C2C 1.465(15) .
C1C N1C 1.409(13) .
C1C O1C 1.233(12) .
C2C C3C 1.416(14) .
C2C C6C 1.363(15) .
C3C C4C 1.387(14) .
C3C C9C 1.428(14) .
C4C C5C 1.483(14) .
C4C C12C 1.371(14) .
C5C N1C 1.386(12) .
C5C O2C 1.219(11) .
C6C H6C 0.9500 .
C6C C7C 1.397(17) .
C7C H7C 0.9500 .
C7C C8C 1.368(18) .
C8C H8C 0.9500 .
C8C C9C 1.395(16) .
C9C C10C 1.408(15) .
C10C H10C 0.9500 .
C10C C11C 1.382(17) .
C11C H11C 0.9500 .
C11C C12C 1.380(15) .
C12C H12C 0.9500 .
C13C H13C 1.0000 .
C13C C14C 1.37(2) .
C13C C15C 1.521(13) .
C13C N1C 1.471(13) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.449(14) .
C13Z H13Z 1.0000 .
C13Z C14Z 1.38(2) .
C13Z C15C 1.521(13) .
C13Z N1C 1.471(13) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.447(14) .
C15C O4C 1.246(11) .
C15C O5C 1.264(10) .
C1D C2D 1.470(13) .
C1D N1D 1.427(11) .
C1D O1D 1.205(11) .
C2D C3D 1.425(13) .
C2D C6D 1.393(13) .
C3D C4D 1.423(13) .
C3D C9D 1.408(13) .
C4D C5D 1.458(12) .
C4D C12D 1.357(13) .
C5D N1D 1.382(11) .
C5D O2D 1.231(10) .
C6D H6D 0.9500 .
C6D C7D 1.413(14) .
C7D H7D 0.9500 .
C7D C8D 1.372(15) .
C8D H8D 0.9500 .
C8D C9D 1.412(14) .
C9D C10D 1.402(15) .
C10D H10D 0.9500 .
C10D C11D 1.367(14) .
C11D H11D 0.9500 .
C11D C12D 1.397(13) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.538(12) .
C13D C15D 1.535(11) .
C13D N1D 1.465(11) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.429(10) .
C15D O4D 1.283(9) .
C15D O5D 1.229(9) .
O5D Gd1 2.450(5) 8_665
O6 C1S 1.442(14) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.47(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Gd1 C15D O4D Gd2 149.2(8) .
Gd1 C15D O5D Gd1 -63.0(8) 8_665
Gd2 C15A O4A Gd1 155.6(10) .
Gd2 O6 C1S C2S -117(4) .
C1A C2A C3A C4A 4.0(12) .
C1A C2A C3A C9A -177.4(7) .
C1A C2A C6A C7A 178.6(8) .
C2A C1A N1A C5A -4.7(12) .
C2A C1A N1A C13A 179.0(7) .
C2A C3A C4A C5A 1.4(13) .
C2A C3A C4A C12A 179.8(9) .
C2A C3A C9A C8A -2.2(12) .
C2A C3A C9A C10A -179.5(8) .
C2A C6A C7A C8A 0.0(14) .
C3A C2A C6A C7A -0.9(13) .
C3A C4A C5A N1A -7.8(12) .
C3A C4A C5A O2A 172.7(8) .
C3A C4A C12A C11A -0.2(15) .
C3A C9A C10A C11A -0.5(14) .
C4A C3A C9A C8A 176.4(8) .
C4A C3A C9A C10A -0.8(12) .
C4A C5A N1A C1A 9.7(11) .
C4A C5A N1A C13A -173.9(7) .
C5A C4A C12A C11A 178.2(8) .
C6A C2A C3A C4A -176.5(8) .
C6A C2A C3A C9A 2.1(13) .
C6A C7A C8A C9A -0.2(14) .
C7A C8A C9A C3A 1.3(13) .
C7A C8A C9A C10A 178.4(9) .
C8A C9A C10A C11A -177.6(10) .
C9A C3A C4A C5A -177.2(8) .
C9A C3A C4A C12A 1.2(13) .
C9A C10A C11A C12A 1.5(16) .
C10A C11A C12A C4A -1.2(16) .
C12A C4A C5A N1A 173.8(8) .
C12A C4A C5A O2A -5.7(14) .
C13A C14A O3A Gd1 -74.1(8) .
C13A C15A O4A Gd1 -27.2(14) .
C13A C15A O4A Gd2 177.2(6) .
C13A C15A O5A Gd2 -177.6(7) .
C14A C13A C15A O4A -20.8(10) .
C14A C13A C15A O5A 160.8(8) .
C14A C13A N1A C1A 99.2(8) .
C14A C13A N1A C5A -77.5(9) .
C15A C13A C14A O3A 64.3(9) .
C15A C13A N1A C1A -134.0(7) .
C15A C13A N1A C5A 49.3(9) .
N1A C1A C2A C3A -2.5(11) .
N1A C1A C2A C6A 177.9(8) .
N1A C13A C14A O3A -171.1(6) .
N1A C13A C15A O4A -146.3(7) .
N1A C13A C15A O5A 35.2(11) .
O1A C1A C2A C3A 177.3(8) .
O1A C1A C2A C6A -2.2(13) .
O1A C1A N1A C5A 175.4(8) .
O1A C1A N1A C13A -0.9(11) .
O2A C5A N1A C1A -170.8(8) .
O2A C5A N1A C13A 5.6(11) .
O4A C15A O5A Gd2 3.9(8) .
O5A C15A O4A Gd1 151.4(7) .
O5A C15A O4A Gd2 -4.3(9) .
C1B C2B C3B C4B -3.7(15) .
C1B C2B C3B C9B 175.4(9) .
C1B C2B C6B C7B -176.3(11) .
C2B C1B N1B C5B 3.1(15) .
C2B C1B N1B C13B -175.4(8) .
C2B C3B C4B C5B 3.0(13) .
C2B C3B C4B C12B -179.6(9) .
C2B C3B C9B C8B 1.5(13) .
C2B C3B C9B C10B 179.6(9) .
C2B C6B C7B C8B 0.3(18) .
C3B C2B C6B C7B 0.3(18) .
C3B C4B C5B N1B 0.6(11) .
C3B C4B C5B O2B -178.4(8) .
C3B C4B C12B C11B -2.0(13) .
C3B C9B C10B C11B 1.9(14) .
C4B C3B C9B C8B -179.4(8) .
C4B C3B C9B C10B -1.3(13) .
C4B C5B N1B C1B -3.7(13) .
C4B C5B N1B C13B 174.8(7) .
C5B C4B C12B C11B 175.4(8) .
C6B C2B C3B C4B 179.7(9) .
C6B C2B C3B C9B -1.2(15) .
C6B C7B C8B C9B 0.1(17) .
C7B C8B C9B C3B -1.0(14) .
C7B C8B C9B C10B -179.0(10) .
C8B C9B C10B C11B 180.0(9) .
C9B C3B C4B C5B -176.1(7) .
C9B C3B C4B C12B 1.4(13) .
C9B C10B C11B C12B -2.6(15) .
C10B C11B C12B C4B 2.7(15) .
C12B C4B C5B N1B -176.9(8) .
C12B C4B C5B O2B 4.2(13) .
C13B C15B O4B Gd1 -158.8(6) .
C13B C15B O5B Gd2 134.4(7) .
C14B C13B C15B O4B -3.9(13) .
C14B C13B C15B O5B 178.7(9) .
C14B C13B N1B C1B 105.2(11) .
C14B C13B N1B C5B -73.4(11) .
C15B C13B C14B O3B 167.8(9) .
C15B C13B N1B C1B -126.3(10) .
C15B C13B N1B C5B 55.1(11) .
N1B C1B C2B C3B 0.7(15) .
N1B C1B C2B C6B 177.4(10) .
N1B C13B C14B O3B -64.4(12) .
N1B C13B C15B O4B -132.7(8) .
N1B C13B C15B O5B 49.9(12) .
O1B C1B C2B C3B -178.3(12) .
O1B C1B C2B C6B -1.7(19) .
O1B C1B N1B C5B -177.9(11) .
O1B C1B N1B C13B 3.6(16) .
O2B C5B N1B C1B 175.3(9) .
O2B C5B N1B C13B -6.2(12) .
O4B C15B O5B Gd2 -42.8(14) .
O5B C15B O4B Gd1 18.2(14) .
C1C C2C C3C C4C 0.9(14) .
C1C C2C C3C C9C -177.8(8) .
C1C C2C C6C C7C 178.9(10) .
C2C C1C N1C C5C 8.3(12) .
C2C C1C N1C C13C -175.5(8) .
C2C C1C N1C C13Z -175.5(8) .
C2C C3C C4C C5C 2.2(13) .
C2C C3C C4C C12C -177.8(9) .
C2C C3C C9C C8C -2.1(13) .
C2C C3C C9C C10C 177.9(8) .
C2C C6C C7C C8C -0.2(18) .
C3C C2C C6C C7C -1.1(16) .
C3C C4C C5C N1C -0.1(11) .
C3C C4C C5C O2C 179.7(8) .
C3C C4C C12C C11C 0.0(13) .
C3C C9C C10C C11C -0.2(14) .
C4C C3C C9C C8C 179.3(8) .
C4C C3C C9C C10C -0.8(13) .
C4C C5C N1C C1C -5.3(11) .
C4C C5C N1C C13C 178.4(7) .
C4C C5C N1C C13Z 178.4(7) .
C5C C4C C12C C11C -179.9(8) .
C6C C2C C3C C4C -179.2(9) .
C6C C2C C3C C9C 2.2(14) .
C6C C7C C8C C9C 0.3(18) .
C7C C8C C9C C3C 0.9(15) .
C7C C8C C9C C10C -179.1(10) .
C8C C9C C10C C11C 179.8(9) .
C9C C3C C4C C5C -179.2(8) .
C9C C3C C4C C12C 0.9(13) .
C9C C10C C11C C12C 1.1(14) .
C10C C11C C12C C4C -1.1(14) .
C12C C4C C5C N1C 179.8(8) .
C12C C4C C5C O2C -0.4(12) .
C13C C15C O4C Gd1 173.6(7) .
C13C C15C O5C Gd1 -173.7(7) .
C14C C13C C15C O4C -9(3) .
C14C C13C C15C O5C 171(2) .
C14C C13C N1C C1C 99(2) .
C14C C13C N1C C5C -84(2) .
C13Z C15C O4C Gd1 173.6(7) .
C13Z C15C O5C Gd1 -173.7(7) .
C14Z C13Z C15C O4C -18(2) .
C14Z C13Z C15C O5C 162(2) .
C14Z C13Z N1C C1C 108.7(16) .
C14Z C13Z N1C C5C -74.9(16) .
C15C C13C C14C O3C 27(5) .
C15C C13C N1C C1C -117.1(9) .
C15C C13C N1C C5C 59.3(10) .
C15C C13Z C14Z O3Z 148(2) .
C15C C13Z N1C C1C -117.1(9) .
C15C C13Z N1C C5C 59.3(10) .
N1C C1C C2C C3C -5.9(13) .
N1C C1C C2C C6C 174.2(9) .
N1C C13C C14C O3C 168(3) .
N1C C13C C15C O4C -151.4(8) .
N1C C13C C15C O5C 28.7(11) .
N1C C13Z C14Z O3Z -79(3) .
N1C C13Z C15C O4C -151.4(8) .
N1C C13Z C15C O5C 28.7(11) .
O1C C1C C2C C3C 178.9(9) .
O1C C1C C2C C6C -1.0(15) .
O1C C1C N1C C5C -176.2(8) .
O1C C1C N1C C13C -0.1(12) .
O1C C1C N1C C13Z -0.1(12) .
O2C C5C N1C C1C 174.8(8) .
O2C C5C N1C C13C -1.4(11) .
O2C C5C N1C C13Z -1.4(11) .
O4C C15C O5C Gd1 6.4(9) .
O5C C15C O4C Gd1 -6.5(9) .
C1D C2D C3D C4D 3.1(12) .
C1D C2D C3D C9D -179.3(7) .
C1D C2D C6D C7D 178.5(8) .
C2D C1D N1D C5D -9.0(11) .
C2D C1D N1D C13D 174.0(7) .
C2D C3D C4D C5D -3.0(12) .
C2D C3D C4D C12D 175.2(8) .
C2D C3D C9D C8D 1.8(13) .
C2D C3D C9D C10D -176.0(8) .
C2D C6D C7D C8D -0.2(14) .
C3D C2D C6D C7D 0.0(12) .
C3D C4D C5D N1D -2.9(11) .
C3D C4D C5D O2D 178.1(8) .
C3D C4D C12D C11D 0.9(13) .
C3D C9D C10D C11D 0.7(14) .
C4D C3D C9D C8D 179.4(8) .
C4D C3D C9D C10D 1.6(13) .
C4D C5D N1D C1D 9.3(12) .
C4D C5D N1D C13D -173.8(7) .
C4D C5D O2D Gd1 -136.9(8) .
C5D C4D C12D C11D 179.1(8) .
C6D C2D C3D C4D -178.4(7) .
C6D C2D C3D C9D -0.9(12) .
C6D C7D C8D C9D 1.2(15) .
C7D C8D C9D C3D -2.0(13) .
C7D C8D C9D C10D 175.7(9) .
C8D C9D C10D C11D -177.0(9) .
C9D C3D C4D C5D 179.4(8) .
C9D C3D C4D C12D -2.4(12) .
C9D C10D C11D C12D -2.2(15) .
C10D C11D C12D C4D 1.4(15) .
C12D C4D C5D N1D 178.9(8) .
C12D C4D C5D O2D -0.1(13) .
C13D C14D O3D Gd1 54.7(8) .
C13D C15D O4D Gd1 69.1(7) .
C13D C15D O4D Gd2 -141.7(6) .
C13D C15D O5D Gd1 170.9(5) 8_665
C14D C13D C15D Gd1 43.8(7) .
C14D C13D C15D O4D 3.8(10) .
C14D C13D C15D O5D -174.9(7) .
C14D C13D N1D C1D 88.8(9) .
C14D C13D N1D C5D -88.3(9) .
C15D C13D C14D O3D -69.7(9) .
C15D C13D N1D C1D -142.7(7) .
C15D C13D N1D C5D 40.1(10) .
N1D C1D C2D C3D 2.6(11) .
N1D C1D C2D C6D -175.9(7) .
N1D C5D O2D Gd1 44.1(14) .
N1D C13D C14D O3D 57.1(9) .
N1D C13D C15D Gd1 -84.1(7) .
N1D C13D C15D O4D -124.1(8) .
N1D C13D C15D O5D 57.1(10) .
O1D C1D C2D C3D -177.1(8) .
O1D C1D C2D C6D 4.4(12) .
O1D C1D N1D C5D 170.7(8) .
O1D C1D N1D C13D -6.3(11) .
O2D C5D N1D C1D -171.7(7) .
O2D C5D N1D C13D 5.2(12) .
O4D C15D O5D Gd1 -7.7(12) 8_665
O5D C15D O4D Gd1 -112.3(7) .
O5D C15D O4D Gd2 36.9(11) .
