#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:56:47 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059180.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_7059180
loop_
_publ_author_name
'Zhang, Wei'
'Xu, Shao-Min'
'Zhu, Zhao-Xia'
'Ru, Jing'
'Zhang, Yi-Quan'
'Yao, Min-Xia'
_publ_section_title
;
 Strong intramolecular DyIII--DyIII magnetic couplings up to 15.00
 cm−1 in phenoxyl-bridged dinuclear 4f complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2083
_journal_page_last               2090
_journal_paper_doi               10.1039/C9NJ05971G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C78 H62 Gd2 N4 O14, 2[H2O]'
_chemical_formula_sum            'C78 H66 Gd2 N4 O16'
_chemical_formula_weight         1629.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8070(7)
_cell_length_b                   22.4931(10)
_cell_length_c                   17.8019(8)
_cell_measurement_reflns_used    8167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      3.12
_cell_volume                     7109.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31699
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0408
_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)+(0.0481P)²+36.4768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4809
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05971g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059180--7059182.cif.

 Adding full bibliography for 7059180--7059182.cif.
;
_cod_database_code               7059180
_shelx_shelxl_version_number     2014/7
_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   0.688
_shelx_estimated_absorpt_t_min   0.635
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C10, C11, C12, C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8B) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O8A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O8A(0.5) H8AA(0.5) H8AB(0.5) O8B(0.5) H8BA(0.5) H8BB(0.5)
5.a Riding coordinates:
 O5(H5), O7(H7), O8A(H8AA,H8AB), O8B(H8BA,H8BB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5A), C8(H8), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C35(H35), C47(H47)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.42221(2) 0.23321(2) 0.31846(2) 0.02084(10) Uani 1 1 d . . . . .
O1 O 0.3019(2) 0.23190(18) 0.2585(2) 0.0257(9) Uani 1 1 d . . . . .
O2 O 0.4015(2) 0.33057(18) 0.2773(2) 0.0314(10) Uani 1 1 d . . . . .
O3 O 0.3521(2) 0.27862(17) 0.4080(2) 0.0292(10) Uani 1 1 d . . . . .
O4 O 0.4288(2) 0.17232(16) 0.4249(2) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.4131(2) 0.07838(18) 0.3331(2) 0.0310(10) Uani 1 1 d . . . . .
H5 H 0.4257 0.0942 0.3750 0.047 Uiso 1 1 d R . . . .
O6 O 0.4505(2) 0.21388(17) 0.1929(2) 0.0238(9) Uani 1 1 d . . . . .
O7 O 0.4947(3) 0.35648(19) 0.4223(3) 0.0445(12) Uani 1 1 d . . . . .
H7 H 0.4600 0.3685 0.3916 0.067 Uiso 1 1 d R . . . .
N1 N 0.4033(2) 0.1229(2) 0.2775(3) 0.0220(10) Uani 1 1 d . . . . .
N2 N 0.5150(3) 0.2983(2) 0.4034(3) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.1740(3) 0.1932(3) 0.1770(4) 0.0348(15) Uani 1 1 d . . . . .
H1 H 0.2172 0.1683 0.1801 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1059(4) 0.1718(3) 0.1441(4) 0.0479(18) Uani 1 1 d . . . . .
H2 H 0.1030 0.1324 0.1250 0.057 Uiso 1 1 calc R . . . .
C3 C 0.0427(4) 0.2072(4) 0.1390(4) 0.0493(19) Uani 1 1 d . . . . .
H3 H -0.0035 0.1923 0.1161 0.059 Uiso 1 1 calc R . . . .
C4 C 0.0467(4) 0.2640(4) 0.1670(4) 0.0502(19) Uani 1 1 d . . . . .
H4 H 0.0029 0.2883 0.1640 0.060 Uiso 1 1 calc R . . . .
C5 C 0.1149(4) 0.2864(3) 0.2000(4) 0.0394(16) Uani 1 1 d . . . . .
H5A H 0.1174 0.3260 0.2187 0.047 Uiso 1 1 calc R . . . .
C6 C 0.1793(3) 0.2506(3) 0.2055(3) 0.0283(14) Uani 1 1 d . . . . .
C7 C 0.2546(3) 0.2721(3) 0.2383(3) 0.0270(13) Uani 1 1 d . . . . .
C8 C 0.2693(3) 0.3329(3) 0.2414(3) 0.0308(14) Uani 1 1 d . . . . .
H8 H 0.2279 0.3591 0.2318 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3406(3) 0.3586(3) 0.2575(3) 0.0265(13) Uani 1 1 d . . . . .
C10 C 0.3478(4) 0.4241(3) 0.2485(4) 0.0374(13) Uani 1 1 d . U . . .
C11 C 0.4060(4) 0.4458(3) 0.2129(5) 0.0578(15) Uani 1 1 d . U . . .
H11 H 0.4403 0.4191 0.1923 0.069 Uiso 1 1 calc R . . . .
C12 C 0.4164(5) 0.5071(3) 0.2061(5) 0.0666(16) Uani 1 1 d . U . . .
H12 H 0.4591 0.5216 0.1830 0.080 Uiso 1 1 calc R . . . .
C13 C 0.3665(4) 0.5465(3) 0.2321(5) 0.0532(15) Uani 1 1 d . U . . .
H13 H 0.3718 0.5880 0.2243 0.064 Uiso 1 1 calc R . . . .
C14 C 0.3096(4) 0.5249(3) 0.2691(4) 0.0523(15) Uani 1 1 d . U . . .
H14 H 0.2761 0.5517 0.2905 0.063 Uiso 1 1 calc R . . . .
C15 C 0.2988(4) 0.4641(3) 0.2766(4) 0.0461(14) Uani 1 1 d . U . . .
H15 H 0.2570 0.4500 0.3014 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3020(4) 0.3789(3) 0.4729(4) 0.0358(15) Uani 1 1 d . . . . .
H16 H 0.3186 0.3813 0.4236 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2665(4) 0.4278(3) 0.5033(4) 0.0399(17) Uani 1 1 d . . . . .
H17 H 0.2591 0.4631 0.4743 0.048 Uiso 1 1 calc R . . . .
C18 C 0.2423(3) 0.4254(3) 0.5743(4) 0.0356(15) Uani 1 1 d . . . . .
H18 H 0.2189 0.4589 0.5950 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2523(3) 0.3740(3) 0.6152(3) 0.0334(15) Uani 1 1 d . . . . .
H19 H 0.2350 0.3718 0.6643 0.040 Uiso 1 1 calc R . . . .
C20 C 0.2876(3) 0.3246(3) 0.5855(3) 0.0277(13) Uani 1 1 d . . . . .
H20 H 0.2941 0.2892 0.6144 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3130(3) 0.3273(2) 0.5140(3) 0.0214(12) Uani 1 1 d . . . . .
C22 C 0.3494(3) 0.2760(3) 0.4785(3) 0.0233(13) Uani 1 1 d . . . . .
C23 C 0.3789(3) 0.2287(3) 0.5224(3) 0.0238(12) Uani 1 1 d . . . . .
H23 H 0.3751 0.2307 0.5753 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4135(3) 0.1788(3) 0.4940(3) 0.0222(12) Uani 1 1 d . . . . .
C25 C 0.4372(3) 0.1293(2) 0.5464(3) 0.0220(12) Uani 1 1 d . . . . .
C26 C 0.3989(3) 0.1170(3) 0.6102(3) 0.0299(14) Uani 1 1 d . . . . .
H26 H 0.3558 0.1397 0.6202 0.036 Uiso 1 1 calc R . . . .
C27 C 0.4233(4) 0.0720(3) 0.6586(4) 0.0412(17) Uani 1 1 d . . . . .
H27 H 0.3975 0.0643 0.7024 0.049 Uiso 1 1 calc R . . . .
C28 C 0.4852(4) 0.0378(3) 0.6437(4) 0.0410(17) Uani 1 1 d . . . . .
H28 H 0.5016 0.0065 0.6769 0.049 Uiso 1 1 calc R . . . .
C29 C 0.5226(4) 0.0494(3) 0.5809(4) 0.0390(16) Uani 1 1 d . . . . .
H29 H 0.5651 0.0260 0.5706 0.047 Uiso 1 1 calc R . . . .
C30 C 0.4989(3) 0.0950(3) 0.5319(3) 0.0295(14) Uani 1 1 d . . . . .
H30 H 0.5252 0.1026 0.4885 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3834(3) 0.1008(3) 0.2132(3) 0.0260(13) Uani 1 1 d . . . . .
H31 H 0.3765 0.0590 0.2095 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3707(3) 0.1363(3) 0.1446(3) 0.0237(12) Uani 1 1 d . . . . .
C33 C 0.3253(3) 0.1125(3) 0.0839(3) 0.0310(14) Uani 1 1 d . . . . .
H33 H 0.3053 0.0736 0.0884 0.037 Uiso 1 1 calc R . . . .
C34 C 0.3087(4) 0.1438(3) 0.0176(3) 0.0384(16) Uani 1 1 d . . . . .
C35 C 0.3421(3) 0.2005(3) 0.0118(3) 0.0338(15) Uani 1 1 d . . . . .
H35 H 0.3311 0.2233 -0.0326 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3904(3) 0.2237(3) 0.0691(3) 0.0273(13) Uani 1 1 d . . . . .
C37 C 0.4049(3) 0.1924(3) 0.1370(3) 0.0237(13) Uani 1 1 d . . . . .
C38 C 0.2588(4) 0.1173(4) -0.0458(4) 0.057(2) Uani 1 1 d . . . . .
H38A H 0.2187 0.0940 -0.0251 0.085 Uiso 1 1 calc GR . . . .
H38B H 0.2888 0.0913 -0.0761 0.085 Uiso 1 1 calc GR . . . .
H38C H 0.2364 0.1492 -0.0776 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.5749(4) 0.2820(3) 0.4410(3) 0.0323(15) Uani 1 1 d . . . . .
H47 H 0.5981 0.3085 0.4772 0.039 Uiso 1 1 calc R . . . .
O8A O 0.5505(4) 0.5096(3) 0.0505(5) 0.0125(18) Uani 0.5 1 d . U P A 1
H8AA H 0.5843 0.4835 0.0661 0.019 Uiso 0.5 1 d R . P A 1
H8AB H 0.5393 0.5049 0.0024 0.019 Uiso 0.5 1 d R . P A 1
O8B O 0.5730(4) 0.5032(3) 0.0685(4) 0.0049(17) Uani 0.5 1 d . U P B 2
H8BA H 0.5400 0.4965 0.0309 0.007 Uiso 0.5 1 d R . P B 2
H8BB H 0.5953 0.5370 0.0617 0.007 Uiso 0.5 1 d R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
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
O1 Gd1 Gd1 113.27(9) . 2_655
O1 Gd1 O2 75.45(14) . .
O1 Gd1 O3 78.24(14) . .
O1 Gd1 O4 110.69(13) . .
O1 Gd1 O6 145.83(13) . 2_655
O1 Gd1 O6 79.60(13) . .
O1 Gd1 N1 76.33(14) . .
O1 Gd1 N2 142.86(15) . .
O2 Gd1 Gd1 84.55(9) . 2_655
O2 Gd1 O3 73.92(13) . .
O2 Gd1 O4 143.51(13) . .
O2 Gd1 O6 85.19(14) . .
O2 Gd1 O6 106.24(13) . 2_655
O2 Gd1 N1 142.62(14) . .
O2 Gd1 N2 74.44(15) . .
O3 Gd1 Gd1 152.38(10) . 2_655
O3 Gd1 O6 152.66(13) . .
O3 Gd1 N1 123.00(14) . .
O3 Gd1 N2 72.93(14) . .
O4 Gd1 Gd1 121.54(9) . 2_655
O4 Gd1 O3 72.47(13) . .
O4 Gd1 O6 131.08(13) . .
O4 Gd1 N1 70.43(13) . .
O4 Gd1 N2 82.47(14) . .
O6 Gd1 Gd1 35.16(9) . 2_655
O6 Gd1 Gd1 35.79(9) 2_655 2_655
O6 Gd1 O3 135.68(14) 2_655 .
O6 Gd1 O4 88.42(12) 2_655 .
O6 Gd1 O6 66.74(15) 2_655 .
O6 Gd1 N1 65.95(13) . .
O6 Gd1 N1 84.46(13) 2_655 .
O6 Gd1 N2 65.00(14) 2_655 .
O6 Gd1 N2 118.64(13) . .
N1 Gd1 Gd1 84.59(9) . 2_655
N1 Gd1 N2 139.67(15) . .
N2 Gd1 Gd1 84.91(10) . 2_655
C7 O1 Gd1 133.7(4) . .
C9 O2 Gd1 131.3(4) . .
C22 O3 Gd1 136.3(4) . .
C24 O4 Gd1 135.0(3) . .
N1 O5 H5 109.4 . .
Gd1 O6 Gd1 109.05(15) 2_655 .
C37 O6 Gd1 127.7(3) . .
C37 O6 Gd1 123.1(3) . 2_655
N2 O7 H7 109.5 . .
O5 N1 Gd1 118.3(3) . .
C31 N1 Gd1 130.2(4) . .
C31 N1 O5 111.5(5) . .
O7 N2 Gd1 120.0(3) . .
C47 N2 Gd1 127.8(4) . .
C47 N2 O7 111.4(5) . .
C2 C1 H1 119.7 . .
C6 C1 H1 119.7 . .
C6 C1 C2 120.6(6) . .
C1 C2 H2 119.7 . .
C3 C2 C1 120.6(7) . .
C3 C2 H2 119.7 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.7(7) . .
C4 C3 H3 120.1 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(7) . .
C5 C4 H4 119.8 . .
C4 C5 H5A 120.0 . .
C6 C5 C4 120.1(7) . .
C6 C5 H5A 120.0 . .
C1 C6 C5 118.6(6) . .
C1 C6 C7 118.4(5) . .
C5 C6 C7 123.0(6) . .
O1 C7 C6 115.7(5) . .
O1 C7 C8 124.7(6) . .
C8 C7 C6 119.5(5) . .
C7 C8 H8 117.4 . .
C7 C8 C9 125.2(6) . .
C9 C8 H8 117.4 . .
O2 C9 C8 126.0(6) . .
O2 C9 C10 116.0(5) . .
C8 C9 C10 118.0(5) . .
C11 C10 C9 118.9(6) . .
C11 C10 C15 117.8(6) . .
C15 C10 C9 123.2(6) . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(7) . .
C12 C11 H11 119.7 . .
C11 C12 H12 119.4 . .
C13 C12 C11 121.3(7) . .
C13 C12 H12 119.4 . .
C12 C13 H13 121.0 . .
C14 C13 C12 118.0(7) . .
C14 C13 H13 121.0 . .
C13 C14 H14 119.4 . .
C13 C14 C15 121.3(7) . .
C15 C14 H14 119.4 . .
C10 C15 C14 120.9(7) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C17 C16 H16 119.7 . .
C21 C16 H16 119.7 . .
C21 C16 C17 120.5(6) . .
C16 C17 H17 119.7 . .
C18 C17 C16 120.6(6) . .
C18 C17 H17 119.7 . .
C17 C18 H18 120.4 . .
C17 C18 C19 119.2(6) . .
C19 C18 H18 120.4 . .
C18 C19 H19 119.6 . .
C18 C19 C20 120.8(6) . .
C20 C19 H19 119.6 . .
C19 C20 H20 120.0 . .
C21 C20 C19 120.0(6) . .
C21 C20 H20 120.0 . .
C16 C21 C20 118.8(5) . .
C16 C21 C22 118.5(5) . .
C20 C21 C22 122.7(5) . .
O3 C22 C21 116.0(5) . .
O3 C22 C23 123.3(5) . .
C23 C22 C21 120.7(5) . .
C22 C23 H23 117.7 . .
C24 C23 C22 124.6(5) . .
C24 C23 H23 117.7 . .
O4 C24 C23 124.7(5) . .
O4 C24 C25 116.2(5) . .
C23 C24 C25 119.1(5) . .
C26 C25 C24 121.6(5) . .
C30 C25 C24 119.4(5) . .
C30 C25 C26 119.0(5) . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.3(5) . .
C27 C26 H26 119.9 . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.3(6) . .
C28 C27 H27 119.8 . .
C27 C28 H28 120.2 . .
C29 C28 C27 119.6(6) . .
C29 C28 H28 120.2 . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.5(6) . .
C30 C29 H29 119.7 . .
C25 C30 C29 120.2(5) . .
C25 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
N1 C31 H31 118.3 . .
N1 C31 C32 123.5(5) . .
C32 C31 H31 118.3 . .
C33 C32 C31 118.5(5) . .
C33 C32 C37 119.6(5) . .
C37 C32 C31 121.9(5) . .
C32 C33 H33 118.9 . .
C34 C33 C32 122.3(6) . .
C34 C33 H33 118.9 . .
C33 C34 C35 117.2(6) . .
C33 C34 C38 120.9(6) . .
C35 C34 C38 121.9(6) . .
C34 C35 H35 119.1 . .
C36 C35 C34 121.7(6) . .
C36 C35 H35 119.1 . .
C35 C36 C37 120.5(6) . .
C35 C36 C47 119.3(6) . 2_655
C37 C36 C47 120.1(5) . 2_655
O6 C37 C32 119.9(5) . .
O6 C37 C36 121.6(5) . .
C36 C37 C32 118.6(5) . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N2 C47 C36 122.6(6) . 2_655
N2 C47 H47 118.7 . .
C36 C47 H47 118.7 2_655 .
H8AA O8A H8AB 109.4 . .
H8BA O8B H8BB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.8285(5) 2_655
Gd1 O1 2.318(4) .
Gd1 O2 2.330(4) .
Gd1 O3 2.334(4) .
Gd1 O4 2.333(4) .
Gd1 O6 2.332(4) 2_655
Gd1 O6 2.369(3) .
Gd1 N1 2.602(5) .
Gd1 N2 2.603(5) .
O1 C7 1.269(7) .
O2 C9 1.280(7) .
O3 C22 1.262(6) .
O4 C24 1.290(6) .
O5 H5 0.8402 .
O5 N1 1.410(6) .
O6 Gd1 2.332(4) 2_655
O6 C37 1.326(6) .
O7 H7 0.8389 .
O7 N2 1.405(6) .
N1 C31 1.272(7) .
N2 C47 1.269(8) .
C1 H1 0.9500 .
C1 C2 1.392(9) .
C1 C6 1.387(9) .
C2 H2 0.9500 .
C2 C3 1.375(10) .
C3 H3 0.9500 .
C3 C4 1.371(11) .
C4 H4 0.9500 .
C4 C5 1.402(10) .
C5 H5A 0.9500 .
C5 C6 1.399(8) .
C6 C7 1.501(8) .
C7 C8 1.392(8) .
C8 H8 0.9500 .
C8 C9 1.403(8) .
C9 C10 1.490(8) .
C10 C11 1.347(9) .
C10 C15 1.374(9) .
C11 H11 0.9500 .
C11 C12 1.399(10) .
C12 H12 0.9500 .
C12 C13 1.360(10) .
C13 H13 0.9500 .
C13 C14 1.340(10) .
C14 H14 0.9500 .
C14 C15 1.388(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.399(8) .
C16 C21 1.378(8) .
C17 H17 0.9500 .
C17 C18 1.367(9) .
C18 H18 0.9500 .
C18 C19 1.371(9) .
C19 H19 0.9500 .
C19 C20 1.400(8) .
C20 H20 0.9500 .
C20 C21 1.385(8) .
C21 C22 1.486(8) .
C22 C23 1.400(8) .
C23 H23 0.9500 .
C23 C24 1.394(8) .
C24 C25 1.491(8) .
C25 C26 1.397(7) .
C25 C30 1.384(8) .
C26 H26 0.9500 .
C26 C27 1.379(8) .
C27 H27 0.9500 .
C27 C28 1.385(9) .
C28 H28 0.9500 .
C28 C29 1.371(9) .
C29 H29 0.9500 .
C29 C30 1.390(8) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C32 1.462(8) .
C32 C33 1.405(8) .
C32 C37 1.411(8) .
C33 H33 0.9500 .
C33 C34 1.385(9) .
C34 C35 1.416(9) .
C34 C38 1.506(9) .
C35 H35 0.9500 .
C35 C36 1.384(8) .
C36 C37 1.406(8) .
C36 C47 1.466(8) 2_655
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C47 C36 1.466(8) 2_655
C47 H47 0.9500 .
O8A H8AA 0.8701 .
O8A H8AB 0.8700 .
O8B H8BA 0.8699 .
O8B H8BB 0.8702 .
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_1
_geom_torsion_site_symmetry_4
Gd1 O1 C7 C6 -175.6(3) . .
Gd1 O1 C7 C8 7.7(8) . .
Gd1 O2 C9 C8 -13.6(8) . .
Gd1 O2 C9 C10 168.6(4) . .
Gd1 O3 C22 C21 160.6(4) . .
Gd1 O3 C22 C23 -18.8(9) . .
Gd1 O4 C24 C23 6.7(8) . .
Gd1 O4 C24 C25 -171.5(3) . .
Gd1 O6 C37 C32 -58.8(7) . .
Gd1 O6 C37 C32 117.2(5) 2_655 .
Gd1 O6 C37 C36 122.4(5) . .
Gd1 O6 C37 C36 -61.7(6) 2_655 .
Gd1 N1 C31 C32 3.8(8) . .
Gd1 N2 C47 C36 12.2(8) . 2_655
O1 C7 C8 C9 9.0(9) . .
O2 C9 C10 C11 43.5(9) . .
O2 C9 C10 C15 -134.8(7) . .
O3 C22 C23 C24 -1.0(9) . .
O4 C24 C25 C26 -152.0(5) . .
O4 C24 C25 C30 28.5(7) . .
O5 N1 C31 C32 -178.7(4) . .
O7 N2 C47 C36 -178.4(5) . 2_655
N1 C31 C32 C33 -158.3(5) . .
N1 C31 C32 C37 24.1(8) . .
C1 C2 C3 C4 -0.4(11) . .
C1 C6 C7 O1 -20.6(8) . .
C1 C6 C7 C8 156.3(6) . .
C2 C1 C6 C5 -0.3(9) . .
C2 C1 C6 C7 -178.2(6) . .
C2 C3 C4 C5 0.8(11) . .
C3 C4 C5 C6 -0.9(11) . .
C4 C5 C6 C1 0.6(10) . .
C4 C5 C6 C7 178.4(6) . .
C5 C6 C7 O1 161.5(5) . .
C5 C6 C7 C8 -21.5(8) . .
C6 C1 C2 C3 0.2(11) . .
C6 C7 C8 C9 -167.7(5) . .
C7 C8 C9 O2 -5.7(10) . .
C7 C8 C9 C10 172.1(6) . .
C8 C9 C10 C11 -134.6(7) . .
C8 C9 C10 C15 47.2(9) . .
C9 C10 C11 C12 -177.3(7) . .
C9 C10 C15 C14 177.6(7) . .
C10 C11 C12 C13 -2.9(14) . .
C11 C10 C15 C14 -0.6(11) . .
C11 C12 C13 C14 4.4(14) . .
C12 C13 C14 C15 -4.1(13) . .
C13 C14 C15 C10 2.3(12) . .
C15 C10 C11 C12 1.0(12) . .
C16 C17 C18 C19 -0.9(10) . .
C16 C21 C22 O3 -15.5(8) . .
C16 C21 C22 C23 163.9(6) . .
C17 C16 C21 C20 0.7(9) . .
C17 C16 C21 C22 178.5(6) . .
C17 C18 C19 C20 0.8(10) . .
C18 C19 C20 C21 0.1(9) . .
C19 C20 C21 C16 -0.8(9) . .
C19 C20 C21 C22 -178.6(5) . .
C20 C21 C22 O3 162.2(5) . .
C20 C21 C22 C23 -18.4(8) . .
C21 C16 C17 C18 0.2(10) . .
C21 C22 C23 C24 179.7(5) . .
C22 C23 C24 O4 6.6(9) . .
C22 C23 C24 C25 -175.3(5) . .
C23 C24 C25 C26 29.7(8) . .
C23 C24 C25 C30 -149.8(5) . .
C24 C25 C26 C27 -178.3(6) . .
C24 C25 C30 C29 178.9(6) . .
C25 C26 C27 C28 -1.2(10) . .
C26 C25 C30 C29 -0.7(9) . .
C26 C27 C28 C29 0.6(11) . .
C27 C28 C29 C30 -0.1(11) . .
C28 C29 C30 C25 0.1(10) . .
C30 C25 C26 C27 1.2(9) . .
C31 C32 C33 C34 178.2(5) . .
C31 C32 C37 O6 0.6(8) . .
C31 C32 C37 C36 179.5(5) . .
C32 C33 C34 C35 2.6(9) . .
C32 C33 C34 C38 -179.0(6) . .
C33 C32 C37 O6 -176.9(5) . .
C33 C32 C37 C36 2.0(8) . .
C33 C34 C35 C36 1.1(9) . .
C34 C35 C36 C37 -3.2(9) . .
C34 C35 C36 C47 178.1(6) . 2_655
C35 C36 C37 O6 -179.5(5) . .
C35 C36 C37 C32 1.6(8) . .
C37 C32 C33 C34 -4.2(9) . .
C38 C34 C35 C36 -177.3(6) . .
C47 C36 C37 O6 -0.9(8) 2_655 .
C47 C36 C37 C32 -179.7(5) 2_655 .
