#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:19:36 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/90/7249088.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_7249088
loop_
_publ_author_name
'Hu, Peng'
'Ding, Manman'
'Gao, Xinpeng'
'Zhu, Aixin'
'Xiao, Fengping'
'Cao, Jiangfei'
'Zhang, Yiquan'
_publ_section_title
;
 Apparently improved energy barrier of Dy(iii) SMMs by adopting the
 bridging bipyrimidine ligand
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4657
_journal_page_last               4668
_journal_paper_doi               10.1039/D4CE00436A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C49 H46 F9 Gd N2 O6'
_chemical_formula_weight         1087.13
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7398(8)
_cell_length_b                   17.6702(8)
_cell_length_c                   18.6995(9)
_cell_measurement_reflns_used    9379
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.86
_cell_volume                     4983.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98170
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.277
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_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+4.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7741
_reflns_number_total             8696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00436a2.cif
_cod_data_source_block           mo_151212c_0m-auto
_cod_depositor_comments
'Adding full bibliography for 7249087--7249094.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.320991(9) 0.587805(8) 0.303600(8) 0.02459(10) Uani 1 1 d U . .
O1 O 0.26590(16) 0.66224(13) 0.19810(12) 0.0326(5) Uani 1 1 d . . .
F2 F 0.4441(2) 0.5441(2) 0.04688(16) 0.0896(12) Uani 1 1 d . . .
F3 F 0.4602(2) 0.46075(15) 0.1326(2) 0.0787(9) Uani 1 1 d . . .
F4 F 0.53844(19) 0.5598(2) 0.1500(2) 0.0811(9) Uani 1 1 d . . .
O5 O 0.40574(16) 0.56238(15) 0.22017(13) 0.0354(5) Uani 1 1 d . . .
O6 O 0.46115(16) 0.64750(13) 0.35388(13) 0.0335(5) Uani 1 1 d . . .
O7 O 0.29845(15) 0.71213(13) 0.34471(13) 0.0328(5) Uani 1 1 d . . .
F8 F 0.63152(17) 0.7045(2) 0.4125(2) 0.0915(12) Uani 1 1 d . . .
F9 F 0.59833(15) 0.79913(13) 0.33977(14) 0.0524(6) Uani 1 1 d . . .
F10 F 0.5946(2) 0.68879(18) 0.2947(2) 0.0885(11) Uani 1 1 d . . .
O11 O 0.17298(17) 0.59183(13) 0.30412(14) 0.0349(6) Uani 1 1 d . . .
O12 O 0.24054(15) 0.49675(14) 0.21664(13) 0.0340(5) Uani 1 1 d . . .
F13 F 0.0377(2) 0.6955(2) 0.2698(2) 0.0903(12) Uani 1 1 d . . .
F14 F 0.0050(3) 0.6004(3) 0.3231(2) 0.1040(14) Uani 1 1 d . . .
F15 F -0.04985(18) 0.6141(2) 0.2056(2) 0.0901(12) Uani 1 1 d . . .
N1 N 0.33107(18) 0.56182(16) 0.44001(15) 0.0297(6) Uani 1 1 d . . .
C1 C 0.3896(3) 0.5736(2) 0.1513(2) 0.0333(8) Uani 1 1 d . . .
N2 N 0.39418(19) 0.46413(16) 0.35813(15) 0.0317(6) Uani 1 1 d . . .
C2 C 0.2640(2) 0.65976(18) 0.13024(17) 0.0285(7) Uani 1 1 d . . .
C3 C 0.1949(2) 0.7080(2) 0.07885(18) 0.0315(7) Uani 1 1 d . . .
C4 C 0.1793(3) 0.7083(2) 0.0016(2) 0.0424(9) Uani 1 1 d . . .
H4 H 0.2124 0.6761 -0.0212 0.051 Uiso 1 1 calc R . .
C5 C 0.1156(3) 0.7557(3) -0.0413(2) 0.0541(11) Uani 1 1 d . . .
H5 H 0.1056 0.7557 -0.0939 0.065 Uiso 1 1 calc R . .
C6 C 0.0661(3) 0.8029(3) -0.0110(2) 0.0570(12) Uani 1 1 d . . .
H6 H 0.0224 0.8350 -0.0420 0.068 Uiso 1 1 calc R . .
C7 C 0.0810(3) 0.8031(3) 0.0650(3) 0.0554(11) Uani 1 1 d . . .
H7 H 0.0475 0.8357 0.0870 0.066 Uiso 1 1 calc R . .
C8 C 0.1446(3) 0.7557(2) 0.1097(2) 0.0423(9) Uani 1 1 d . . .
H8 H 0.1540 0.7559 0.1622 0.051 Uiso 1 1 calc R . .
C9 C 0.3232(2) 0.6164(2) 0.1040(2) 0.0350(8) Uani 1 1 d . . .
H9 H 0.3176 0.6163 0.0520 0.042 Uiso 1 1 calc R . .
C10 C 0.4574(3) 0.5340(2) 0.1187(2) 0.0455(9) Uani 1 1 d . . .
C11 C 0.4078(2) 0.44597(18) 0.43064(18) 0.0283(7) Uani 1 1 d . . .
C12 C 0.4490(2) 0.37901(19) 0.46009(19) 0.0345(7) Uani 1 1 d . . .
H12 H 0.4586 0.3681 0.5116 0.041 Uiso 1 1 calc R . .
C13 C 0.4761(3) 0.3280(2) 0.4152(2) 0.0425(9) Uani 1 1 d . . .
C14 C 0.5209(4) 0.2545(3) 0.4452(3) 0.0607(12) Uani 1 1 d . . .
H14A H 0.5277 0.2234 0.4038 0.091 Uiso 1 1 calc R . .
H14B H 0.4848 0.2272 0.4716 0.091 Uiso 1 1 calc R . .
H14C H 0.5795 0.2650 0.4798 0.091 Uiso 1 1 calc R . .
C15 C 0.4612(3) 0.3464(2) 0.3404(2) 0.0485(10) Uani 1 1 d . . .
H15 H 0.4786 0.3129 0.3074 0.058 Uiso 1 1 calc R . .
C16 C 0.4207(3) 0.41441(19) 0.3151(2) 0.0435(10) Uani 1 1 d . . .
H16 H 0.4111 0.4267 0.2639 0.052 Uiso 1 1 calc R . .
C17 C 0.3736(2) 0.50040(17) 0.47638(18) 0.0273(6) Uani 1 1 d . . .
C18 C 0.2955(3) 0.6100(2) 0.4783(2) 0.0395(8) Uani 1 1 d . . .
H18 H 0.2643 0.6528 0.4530 0.047 Uiso 1 1 calc R . .
C19 C 0.3019(3) 0.6008(2) 0.5530(2) 0.0447(9) Uani 1 1 d . . .
H19 H 0.2753 0.6365 0.5779 0.054 Uiso 1 1 calc R . .
C1A C 0.3475(3) 0.5390(2) 0.5916(2) 0.0402(8) Uani 1 1 d . . .
C20 C 0.3540(4) 0.5266(3) 0.6729(2) 0.0617(13) Uani 1 1 d . . .
H20A H 0.3618 0.5754 0.6988 0.093 Uiso 1 1 calc R . .
H20B H 0.4049 0.4939 0.6955 0.093 Uiso 1 1 calc R . .
H20C H 0.2996 0.5024 0.6770 0.093 Uiso 1 1 calc R . .
C21 C 0.3826(2) 0.4878(2) 0.55133(19) 0.0348(7) Uani 1 1 d . . .
H21 H 0.4128 0.4440 0.5752 0.042 Uiso 1 1 calc R . .
C22 C 0.4801(2) 0.7162(2) 0.34747(18) 0.0319(7) Uani 1 1 d . . .
C23 C 0.4259(2) 0.7792(2) 0.3408(2) 0.0347(8) Uani 1 1 d . . .
H23 H 0.4490 0.8274 0.3339 0.042 Uiso 1 1 calc R . .
C24 C 0.3378(2) 0.77404(18) 0.34387(16) 0.0293(7) Uani 1 1 d . . .
C25 C 0.2865(2) 0.84414(19) 0.34760(18) 0.0329(7) Uani 1 1 d . . .
C26 C 0.1944(3) 0.8425(2) 0.3189(2) 0.0422(9) Uani 1 1 d . . .
H26 H 0.1658 0.7978 0.2957 0.051 Uiso 1 1 calc R . .
C27 C 0.1444(4) 0.9060(3) 0.3242(4) 0.0659(15) Uani 1 1 d . . .
H27 H 0.0818 0.9056 0.3035 0.079 Uiso 1 1 calc R . .
C28 C 0.1877(4) 0.9708(3) 0.3604(4) 0.0747(15) Uani 1 1 d . . .
H28 H 0.1540 1.0140 0.3657 0.090 Uiso 1 1 calc R . .
C29 C 0.2778(4) 0.9723(3) 0.3882(4) 0.0735(15) Uani 1 1 d . . .
H29 H 0.3062 1.0166 0.4124 0.088 Uiso 1 1 calc R . .
C30 C 0.3281(3) 0.91008(19) 0.3817(3) 0.0480(11) Uani 1 1 d . . .
H30 H 0.3909 0.9121 0.4004 0.058 Uiso 1 1 calc R . .
C31 C 0.5767(3) 0.7279(2) 0.3488(2) 0.0433(9) Uani 1 1 d . . .
C32 C 0.1042(2) 0.5800(2) 0.2512(2) 0.0350(8) Uani 1 1 d . . .
C33 C 0.0924(2) 0.5360(2) 0.1888(2) 0.0395(8) Uani 1 1 d . . .
H33 H 0.0354 0.5339 0.1536 0.047 Uiso 1 1 calc R . .
C34 C 0.1627(2) 0.49325(19) 0.1747(2) 0.0323(7) Uani 1 1 d . . .
C35 C 0.1455(3) 0.4432(2) 0.1074(2) 0.0359(8) Uani 1 1 d . . .
C36 C 0.0597(3) 0.4257(2) 0.0640(2) 0.0452(9) Uani 1 1 d . . .
H36 H 0.0100 0.4455 0.0770 0.054 Uiso 1 1 calc R . .
C37 C 0.0468(3) 0.3795(3) 0.0021(2) 0.0569(11) Uani 1 1 d . . .
H37 H -0.0116 0.3672 -0.0270 0.068 Uiso 1 1 calc R . .
C38 C 0.1183(4) 0.3514(3) -0.0174(2) 0.0585(12) Uani 1 1 d . . .
H38 H 0.1094 0.3203 -0.0603 0.070 Uiso 1 1 calc R . .
C39 C 0.2041(3) 0.3684(3) 0.0258(3) 0.0641(13) Uani 1 1 d . . .
H39 H 0.2533 0.3489 0.0120 0.077 Uiso 1 1 calc R . .
C40 C 0.2183(3) 0.4136(2) 0.0892(3) 0.0521(12) Uani 1 1 d . . .
H40 H 0.2768 0.4241 0.1194 0.062 Uiso 1 1 calc R . .
C41 C 0.0226(3) 0.6215(3) 0.2617(3) 0.0545(12) Uani 1 1 d . . .
C43 C -0.1425(8) 0.8852(8) 0.1266(7) 0.143(4) Uani 1 1 d . . .
H43A H -0.1626 0.9324 0.1453 0.172 Uiso 1 1 calc R . .
H43B H -0.0781 0.8802 0.1513 0.172 Uiso 1 1 calc R . .
C44 C -0.1551(6) 0.8936(7) 0.0480(8) 0.143(4) Uani 1 1 d U . .
H44A H -0.2199 0.8953 0.0240 0.171 Uiso 1 1 calc R . .
H44B H -0.1332 0.8465 0.0306 0.171 Uiso 1 1 calc R . .
C42 C -0.1695(8) 0.8032(7) 0.2255(9) 0.163(5) Uani 1 1 d . . .
H42A H -0.1846 0.8483 0.2508 0.196 Uiso 1 1 calc R . .
H42B H -0.1046 0.7959 0.2446 0.196 Uiso 1 1 calc R . .
C45 C -0.1163(9) 0.9568(7) 0.0178(8) 0.170(5) Uani 1 1 d U . .
H45A H -0.1305 0.9516 -0.0366 0.255 Uiso 1 1 calc R . .
H45B H -0.0518 0.9565 0.0395 0.255 Uiso 1 1 calc R . .
H45C H -0.1405 1.0045 0.0300 0.255 Uiso 1 1 calc R . .
C46 C -0.1896(8) 0.8186(10) 0.1509(8) 0.168(5) Uani 1 1 d . . .
H46A H -0.2543 0.8278 0.1324 0.201 Uiso 1 1 calc R . .
H46B H -0.1769 0.7727 0.1255 0.201 Uiso 1 1 calc R . .
C47 C -0.2135(7) 0.7361(8) 0.2482(8) 0.152(4) Uani 1 1 d U . .
H47A H -0.2782 0.7452 0.2344 0.182 Uiso 1 1 calc R . .
H47B H -0.2031 0.6913 0.2200 0.182 Uiso 1 1 calc R . .
C48 C -0.1826(10) 0.7196(10) 0.3267(10) 0.207(6) Uani 1 1 d U . .
H48A H -0.2191 0.6795 0.3388 0.311 Uiso 1 1 calc R . .
H48B H -0.1868 0.7653 0.3552 0.311 Uiso 1 1 calc R . .
H48C H -0.1207 0.7029 0.3395 0.311 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 Gd1 O11 81.69(9) . . ?
O1 Gd1 O5 72.04(8) . . ?
O11 Gd1 O5 139.44(8) . . ?
O1 Gd1 O12 78.80(9) . . ?
O11 Gd1 O12 71.73(8) . . ?
O5 Gd1 O12 73.22(9) . . ?
O1 Gd1 O6 99.40(8) . . ?
O11 Gd1 O6 142.91(8) . . ?
O5 Gd1 O6 73.24(9) . . ?
O12 Gd1 O6 145.19(8) . . ?
O1 Gd1 O7 72.46(8) . . ?
O11 Gd1 O7 74.35(8) . . ?
O5 Gd1 O7 123.40(8) . . ?
O12 Gd1 O7 138.03(8) . . ?
O6 Gd1 O7 70.83(8) . . ?
O1 Gd1 N2 147.48(8) . . ?
O11 Gd1 N2 111.27(9) . . ?
O5 Gd1 N2 79.93(9) . . ?
O12 Gd1 N2 77.56(8) . . ?
O6 Gd1 N2 87.71(9) . . ?
O7 Gd1 N2 138.89(8) . . ?
O1 Gd1 N1 148.47(8) . . ?
O11 Gd1 N1 77.19(9) . . ?
O5 Gd1 N1 137.63(8) . . ?
O12 Gd1 N1 115.50(9) . . ?
O6 Gd1 N1 84.21(8) . . ?
O7 Gd1 N1 79.41(8) . . ?
N2 Gd1 N1 63.45(9) . . ?
C2 O1 Gd1 136.9(2) . . ?
C1 O5 Gd1 131.2(2) . . ?
C22 O6 Gd1 127.2(2) . . ?
C24 O7 Gd1 132.6(2) . . ?
C32 O11 Gd1 128.9(2) . . ?
C34 O12 Gd1 134.1(2) . . ?
C18 N1 C17 117.8(3) . . ?
C18 N1 Gd1 120.4(2) . . ?
C17 N1 Gd1 121.8(2) . . ?
O5 C1 C9 129.6(3) . . ?
O5 C1 C10 112.0(3) . . ?
C9 C1 C10 118.4(3) . . ?
C16 N2 C11 117.5(3) . . ?
C16 N2 Gd1 120.5(2) . . ?
C11 N2 Gd1 122.0(2) . . ?
O1 C2 C9 123.0(3) . . ?
O1 C2 C3 115.5(3) . . ?
C9 C2 C3 121.5(3) . . ?
C8 C3 C4 118.4(3) . . ?
C8 C3 C2 118.4(3) . . ?
C4 C3 C2 123.2(3) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C1 C9 C2 122.1(3) . . ?
C1 C9 H9 119.0 . . ?
C2 C9 H9 119.0 . . ?
F2 C10 F3 108.8(4) . . ?
F2 C10 F4 105.0(4) . . ?
F3 C10 F4 106.1(4) . . ?
F2 C10 C1 114.7(3) . . ?
F3 C10 C1 110.8(3) . . ?
F4 C10 C1 111.0(4) . . ?
N2 C11 C12 121.6(3) . . ?
N2 C11 C17 116.4(3) . . ?
C12 C11 C17 121.9(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C15 117.8(3) . . ?
C12 C13 C14 122.0(3) . . ?
C15 C13 C14 120.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C13 C15 H15 120.7 . . ?
N2 C16 C15 124.0(4) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N1 C17 C21 122.0(3) . . ?
N1 C17 C11 116.0(3) . . ?
C21 C17 C11 121.9(3) . . ?
N1 C18 C19 123.1(4) . . ?
N1 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C1A 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C1A C19 H19 120.1 . . ?
C21 C1A C19 117.1(3) . . ?
C21 C1A C20 121.9(4) . . ?
C19 C1A C20 120.9(4) . . ?
C1A C20 H20A 109.5 . . ?
C1A C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1A C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C1A 120.2(3) . . ?
C17 C21 H21 119.9 . . ?
C1A C21 H21 119.9 . . ?
O6 C22 C23 128.7(3) . . ?
O6 C22 C31 112.9(3) . . ?
C23 C22 C31 118.4(3) . . ?
C22 C23 C24 122.2(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
O7 C24 C23 123.4(3) . . ?
O7 C24 C25 116.5(3) . . ?
C23 C24 C25 120.1(3) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 C24 118.8(3) . . ?
C30 C25 C24 121.6(3) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
F10 C31 F8 107.5(4) . . ?
F10 C31 F9 106.3(3) . . ?
F8 C31 F9 106.6(3) . . ?
F10 C31 C22 110.2(3) . . ?
F8 C31 C22 111.2(3) . . ?
F9 C31 C22 114.6(3) . . ?
O11 C32 C33 129.8(4) . . ?
O11 C32 C41 112.5(3) . . ?
C33 C32 C41 117.7(3) . . ?
C32 C33 C34 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
O12 C34 C33 121.9(3) . . ?
O12 C34 C35 117.7(3) . . ?
C33 C34 C35 120.3(3) . . ?
C40 C35 C36 120.2(4) . . ?
C40 C35 C34 117.7(3) . . ?
C36 C35 C34 122.1(4) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.7(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 118.8(4) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
F14 C41 F15 108.5(4) . . ?
F14 C41 F13 104.8(4) . . ?
F15 C41 F13 105.9(4) . . ?
F14 C41 C32 111.7(4) . . ?
F15 C41 C32 114.6(3) . . ?
F13 C41 C32 110.7(4) . . ?
C44 C43 C46 116.6(12) . . ?
C44 C43 H43A 108.1 . . ?
C46 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C46 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 121.7(13) . . ?
C43 C44 H44A 106.9 . . ?
C45 C44 H44A 106.9 . . ?
C43 C44 H44B 106.9 . . ?
C45 C44 H44B 106.9 . . ?
H44A C44 H44B 106.7 . . ?
C46 C42 C47 117.2(14) . . ?
C46 C42 H42A 108.0 . . ?
C47 C42 H42A 108.0 . . ?
C46 C42 H42B 108.0 . . ?
C47 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C43 117.9(14) . . ?
C42 C46 H46A 107.8 . . ?
C43 C46 H46A 107.8 . . ?
C42 C46 H46B 107.8 . . ?
C43 C46 H46B 107.8 . . ?
H46A C46 H46B 107.2 . . ?
C48 C47 C42 113.7(13) . . ?
C48 C47 H47A 108.8 . . ?
C42 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C42 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 O1 2.323(2) . ?
Gd1 O11 2.334(3) . ?
Gd1 O5 2.367(2) . ?
Gd1 O12 2.379(2) . ?
Gd1 O6 2.383(2) . ?
Gd1 O7 2.387(2) . ?
Gd1 N2 2.544(3) . ?
Gd1 N1 2.552(3) . ?
O1 C2 1.262(4) . ?
F2 C10 1.310(5) . ?
F3 C10 1.319(5) . ?
F4 C10 1.322(5) . ?
O5 C1 1.255(5) . ?
O6 C22 1.263(4) . ?
O7 C24 1.259(4) . ?
F8 C31 1.322(5) . ?
F9 C31 1.327(4) . ?
F10 C31 1.320(5) . ?
O11 C32 1.258(5) . ?
O12 C34 1.253(4) . ?
F13 C41 1.330(6) . ?
F14 C41 1.311(6) . ?
F15 C41 1.317(5) . ?
N1 C18 1.335(5) . ?
N1 C17 1.352(4) . ?
C1 C9 1.385(5) . ?
C1 C10 1.542(5) . ?
N2 C16 1.337(5) . ?
N2 C11 1.350(4) . ?
C2 C9 1.399(5) . ?
C2 C3 1.496(4) . ?
C3 C8 1.389(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.386(5) . ?
C11 C17 1.486(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.389(5) . ?
C13 C14 1.507(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.386(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C1A 1.391(6) . ?
C19 H19 0.9500 . ?
C1A C21 1.389(5) . ?
C1A C20 1.508(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 C31 1.529(5) . ?
C23 C24 1.408(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(5) . ?
C25 C26 1.394(5) . ?
C25 C30 1.398(5) . ?
C26 C27 1.392(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.371(5) . ?
C32 C41 1.538(6) . ?
C33 C34 1.425(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.497(5) . ?
C35 C40 1.387(6) . ?
C35 C36 1.399(5) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C43 C44 1.432(16) . ?
C43 C46 1.528(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.462(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C42 C46 1.367(16) . ?
C42 C47 1.494(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.437(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Gd1 O1 C2 -123.6(3) . . . . ?
O5 Gd1 O1 C2 25.1(3) . . . . ?
O12 Gd1 O1 C2 -50.7(3) . . . . ?
O6 Gd1 O1 C2 93.9(3) . . . . ?
O7 Gd1 O1 C2 160.3(3) . . . . ?
N2 Gd1 O1 C2 -6.7(4) . . . . ?
N1 Gd1 O1 C2 -171.8(3) . . . . ?
O1 Gd1 O5 C1 -19.4(3) . . . . ?
O11 Gd1 O5 C1 32.8(4) . . . . ?
O12 Gd1 O5 C1 64.0(3) . . . . ?
O6 Gd1 O5 C1 -125.5(3) . . . . ?
O7 Gd1 O5 C1 -73.0(3) . . . . ?
N2 Gd1 O5 C1 143.9(3) . . . . ?
N1 Gd1 O5 C1 173.6(3) . . . . ?
O1 Gd1 O6 C22 29.8(3) . . . . ?
O11 Gd1 O6 C22 -58.9(3) . . . . ?
O5 Gd1 O6 C22 97.7(3) . . . . ?
O12 Gd1 O6 C22 113.6(3) . . . . ?
O7 Gd1 O6 C22 -37.9(3) . . . . ?
N2 Gd1 O6 C22 177.8(3) . . . . ?
N1 Gd1 O6 C22 -118.6(3) . . . . ?
O1 Gd1 O7 C24 -70.6(3) . . . . ?
O11 Gd1 O7 C24 -156.7(3) . . . . ?
O5 Gd1 O7 C24 -17.2(3) . . . . ?
O12 Gd1 O7 C24 -119.6(3) . . . . ?
O6 Gd1 O7 C24 36.3(3) . . . . ?
N2 Gd1 O7 C24 98.7(3) . . . . ?
N1 Gd1 O7 C24 123.8(3) . . . . ?
O1 Gd1 O11 C32 48.4(3) . . . . ?
O5 Gd1 O11 C32 -1.1(3) . . . . ?
O12 Gd1 O11 C32 -32.5(3) . . . . ?
O6 Gd1 O11 C32 143.0(3) . . . . ?
O7 Gd1 O11 C32 122.4(3) . . . . ?
N2 Gd1 O11 C32 -100.7(3) . . . . ?
N1 Gd1 O11 C32 -155.2(3) . . . . ?
O1 Gd1 O12 C34 -52.4(3) . . . . ?
O11 Gd1 O12 C34 32.4(3) . . . . ?
O5 Gd1 O12 C34 -126.8(3) . . . . ?
O6 Gd1 O12 C34 -142.8(3) . . . . ?
O7 Gd1 O12 C34 -5.2(4) . . . . ?
N2 Gd1 O12 C34 150.1(3) . . . . ?
N1 Gd1 O12 C34 97.8(3) . . . . ?
O1 Gd1 N1 C18 -5.9(4) . . . . ?
O11 Gd1 N1 C18 -55.1(3) . . . . ?
O5 Gd1 N1 C18 149.9(3) . . . . ?
O12 Gd1 N1 C18 -117.4(3) . . . . ?
O6 Gd1 N1 C18 92.6(3) . . . . ?
O7 Gd1 N1 C18 21.1(3) . . . . ?
N2 Gd1 N1 C18 -177.0(3) . . . . ?
O1 Gd1 N1 C17 175.5(2) . . . . ?
O11 Gd1 N1 C17 126.3(2) . . . . ?
O5 Gd1 N1 C17 -28.7(3) . . . . ?
O12 Gd1 N1 C17 64.0(3) . . . . ?
O6 Gd1 N1 C17 -86.0(2) . . . . ?
O7 Gd1 N1 C17 -157.5(2) . . . . ?
N2 Gd1 N1 C17 4.4(2) . . . . ?
Gd1 O5 C1 C9 12.4(6) . . . . ?
Gd1 O5 C1 C10 -169.3(2) . . . . ?
O1 Gd1 N2 C16 4.9(4) . . . . ?
O11 Gd1 N2 C16 113.7(3) . . . . ?
O5 Gd1 N2 C16 -25.7(3) . . . . ?
O12 Gd1 N2 C16 49.2(3) . . . . ?
O6 Gd1 N2 C16 -99.0(3) . . . . ?
O7 Gd1 N2 C16 -156.0(3) . . . . ?
N1 Gd1 N2 C16 176.3(3) . . . . ?
O1 Gd1 N2 C11 -175.1(2) . . . . ?
O11 Gd1 N2 C11 -66.3(3) . . . . ?
O5 Gd1 N2 C11 154.3(3) . . . . ?
O12 Gd1 N2 C11 -130.8(3) . . . . ?
O6 Gd1 N2 C11 81.0(3) . . . . ?
O7 Gd1 N2 C11 24.0(3) . . . . ?
N1 Gd1 N2 C11 -3.7(2) . . . . ?
Gd1 O1 C2 C9 -20.9(5) . . . . ?
Gd1 O1 C2 C3 160.4(2) . . . . ?
O1 C2 C3 C8 5.5(5) . . . . ?
C9 C2 C3 C8 -173.2(4) . . . . ?
O1 C2 C3 C4 -175.5(3) . . . . ?
C9 C2 C3 C4 5.8(5) . . . . ?
C8 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
C4 C3 C8 C7 -0.5(6) . . . . ?
C2 C3 C8 C7 178.5(4) . . . . ?
O5 C1 C9 C2 4.3(7) . . . . ?
C10 C1 C9 C2 -174.0(4) . . . . ?
O1 C2 C9 C1 -1.0(6) . . . . ?
C3 C2 C9 C1 177.6(3) . . . . ?
O5 C1 C10 F2 -179.7(4) . . . . ?
C9 C1 C10 F2 -1.2(6) . . . . ?
O5 C1 C10 F3 56.6(5) . . . . ?
C9 C1 C10 F3 -124.9(4) . . . . ?
O5 C1 C10 F4 -60.9(4) . . . . ?
C9 C1 C10 F4 117.6(4) . . . . ?
C16 N2 C11 C12 1.0(5) . . . . ?
Gd1 N2 C11 C12 -179.0(3) . . . . ?
C16 N2 C11 C17 -177.0(3) . . . . ?
Gd1 N2 C11 C17 3.0(4) . . . . ?
N2 C11 C12 C13 -1.1(5) . . . . ?
C17 C11 C12 C13 176.9(3) . . . . ?
C11 C12 C13 C15 0.4(6) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C12 C13 C15 C16 0.3(7) . . . . ?
C14 C13 C15 C16 -179.5(5) . . . . ?
C11 N2 C16 C15 -0.3(6) . . . . ?
Gd1 N2 C16 C15 179.7(4) . . . . ?
C13 C15 C16 N2 -0.3(7) . . . . ?
C18 N1 C17 C21 -1.5(5) . . . . ?
Gd1 N1 C17 C21 177.1(2) . . . . ?
C18 N1 C17 C11 176.7(3) . . . . ?
Gd1 N1 C17 C11 -4.7(4) . . . . ?
N2 C11 C17 N1 1.1(4) . . . . ?
C12 C11 C17 N1 -177.0(3) . . . . ?
N2 C11 C17 C21 179.3(3) . . . . ?
C12 C11 C17 C21 1.2(5) . . . . ?
C17 N1 C18 C19 1.4(6) . . . . ?
Gd1 N1 C18 C19 -177.2(3) . . . . ?
N1 C18 C19 C1A 0.2(7) . . . . ?
C18 C19 C1A C21 -1.8(6) . . . . ?
C18 C19 C1A C20 -178.8(4) . . . . ?
N1 C17 C21 C1A -0.1(5) . . . . ?
C11 C17 C21 C1A -178.1(3) . . . . ?
C19 C1A C21 C17 1.7(6) . . . . ?
C20 C1A C21 C17 178.7(4) . . . . ?
Gd1 O6 C22 C23 30.9(5) . . . . ?
Gd1 O6 C22 C31 -150.1(2) . . . . ?
O6 C22 C23 C24 3.0(6) . . . . ?
C31 C22 C23 C24 -175.9(3) . . . . ?
Gd1 O7 C24 C23 -23.2(4) . . . . ?
Gd1 O7 C24 C25 157.7(2) . . . . ?
C22 C23 C24 O7 -7.9(5) . . . . ?
C22 C23 C24 C25 171.1(3) . . . . ?
O7 C24 C25 C26 -28.5(4) . . . . ?
C23 C24 C25 C26 152.4(3) . . . . ?
O7 C24 C25 C30 148.9(4) . . . . ?
C23 C24 C25 C30 -30.2(5) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C27 177.5(4) . . . . ?
C25 C26 C27 C28 -1.7(8) . . . . ?
C26 C27 C28 C29 1.9(9) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C28 C29 C30 C25 -1.3(9) . . . . ?
C26 C25 C30 C29 1.5(7) . . . . ?
C24 C25 C30 C29 -175.9(4) . . . . ?
O6 C22 C31 F10 58.0(4) . . . . ?
C23 C22 C31 F10 -122.8(4) . . . . ?
O6 C22 C31 F8 -61.0(5) . . . . ?
C23 C22 C31 F8 118.1(4) . . . . ?
O6 C22 C31 F9 178.0(3) . . . . ?
C23 C22 C31 F9 -2.9(5) . . . . ?
Gd1 O11 C32 C33 27.5(6) . . . . ?
Gd1 O11 C32 C41 -153.8(3) . . . . ?
O11 C32 C33 C34 0.7(7) . . . . ?
C41 C32 C33 C34 -178.0(4) . . . . ?
Gd1 O12 C34 C33 -22.5(5) . . . . ?
Gd1 O12 C34 C35 156.5(2) . . . . ?
C32 C33 C34 O12 -3.9(6) . . . . ?
C32 C33 C34 C35 177.2(4) . . . . ?
O12 C34 C35 C40 -10.2(5) . . . . ?
C33 C34 C35 C40 168.8(4) . . . . ?
O12 C34 C35 C36 169.4(4) . . . . ?
C33 C34 C35 C36 -11.7(6) . . . . ?
C40 C35 C36 C37 -0.8(7) . . . . ?
C34 C35 C36 C37 179.7(4) . . . . ?
C35 C36 C37 C38 -0.7(7) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C36 C35 C40 C39 2.0(7) . . . . ?
C34 C35 C40 C39 -178.5(4) . . . . ?
C38 C39 C40 C35 -1.7(8) . . . . ?
O11 C32 C41 F14 -59.6(5) . . . . ?
C33 C32 C41 F14 119.3(4) . . . . ?
O11 C32 C41 F15 176.5(4) . . . . ?
C33 C32 C41 F15 -4.6(7) . . . . ?
O11 C32 C41 F13 56.7(5) . . . . ?
C33 C32 C41 F13 -124.4(4) . . . . ?
C46 C43 C44 C45 177.6(9) . . . . ?
C47 C42 C46 C43 -177.7(9) . . . . ?
C44 C43 C46 C42 171.4(9) . . . . ?
C46 C42 C47 C48 174.5(11) . . . . ?
