#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:34:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348370.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_4348370
loop_
_publ_author_name
'Pal, Tapan K.'
'De, Dinesh'
'Neogi, Subhadip'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Guest dependent reversible single-crystal to single-crystal structural
 transformation in a flexible Gd(iii)-coordination polymer
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              395
_journal_paper_doi               10.1039/C4QI00193A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C34 H25 F Gd N8 O27'
_chemical_formula_sum            'C34 H25 F Gd N8 O27'
_chemical_formula_weight         1153.87
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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
;
2014-11-01 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 94.964(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   25.179(5)
_cell_length_b                   14.747(5)
_cell_length_c                   26.053(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_cell_volume                     9638(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33262
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.672
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8924
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+64.2392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                6214
_reflns_number_total             8924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00193a2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348370
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.850250(14) 0.24571(2) 0.007078(11) 0.04257(15) Uani 1 1 d .
C1 C 0.8418(3) 0.0413(5) 0.0699(2) 0.0513(19) Uani 1 1 d .
C2 C 0.8241(3) 0.0075(5) 0.1205(2) 0.0400(15) Uani 1 1 d .
C3 C 0.7948(3) 0.0610(5) 0.1503(2) 0.0457(17) Uani 1 1 d .
H3 H 0.7841 0.1183 0.1387 0.055 Uiso 1 1 calc R
C4 C 0.7811(3) 0.0306(5) 0.1976(2) 0.0431(16) Uani 1 1 d .
C5 C 0.7952(3) -0.0556(5) 0.2173(2) 0.0383(15) Uani 1 1 d .
C6 C 0.8244(3) -0.1078(5) 0.1850(2) 0.0404(15) Uani 1 1 d .
C7 C 0.8388(3) -0.0791(5) 0.1381(2) 0.0420(16) Uani 1 1 d .
H7 H 0.8582 -0.1170 0.1182 0.050 Uiso 1 1 calc R
C8 C 0.7816(3) -0.0850(4) 0.2697(2) 0.0361(14) Uani 1 1 d .
C9 C 0.8179(3) -0.0764(4) 0.3129(2) 0.0370(15) Uani 1 1 d .
C10 C 0.8080(3) -0.1071(4) 0.3616(2) 0.0377(15) Uani 1 1 d .
H10 H 0.8339 -0.1020 0.3891 0.045 Uiso 1 1 calc R
C11 C 0.7588(3) -0.1452(4) 0.3685(2) 0.0363(15) Uani 1 1 d .
C12 C 0.7216(3) -0.1534(4) 0.3273(2) 0.0393(15) Uani 1 1 d .
H12 H 0.6882 -0.1775 0.3319 0.047 Uiso 1 1 calc R
C13 C 0.7335(3) -0.1257(5) 0.2787(2) 0.0393(15) Uani 1 1 d .
C14 C 0.8669(3) 0.3256(5) -0.1143(2) 0.0421(16) Uani 1 1 d .
C15 C 0.9066(3) 0.3188(4) -0.1545(2) 0.0367(15) Uani 1 1 d .
C16 C 0.9475(3) 0.2566(4) -0.1493(3) 0.0400(15) Uani 1 1 d .
H16 H 0.9514 0.2190 -0.1206 0.048 Uiso 1 1 calc R
C17 C 0.9826(3) 0.2502(4) -0.1869(3) 0.0416(16) Uani 1 1 d .
C18 C 0.9797(3) 0.3040(4) -0.2304(2) 0.0405(16) Uani 1 1 d .
C19 C 0.9377(3) 0.3662(5) -0.2345(3) 0.0511(19) Uani 1 1 d .
C20 C 0.9011(3) 0.3729(5) -0.1970(3) 0.0480(18) Uani 1 1 d .
H20 H 0.8731 0.4142 -0.2012 0.058 Uiso 1 1 calc R
C21 C 0.9448(5) 0.1659(9) 0.0982(5) 0.094(3) Uani 1 1 d .
H21 H 0.9673 0.1355 0.0775 0.113 Uiso 1 1 calc R
C22 C 0.9840(6) 0.0768(10) 0.1696(5) 0.137(6) Uani 1 1 d .
H22A H 0.9810 0.0739 0.2060 0.206 Uiso 1 1 calc R
H22B H 1.0200 0.0915 0.1633 0.206 Uiso 1 1 calc R
H22C H 0.9746 0.0191 0.1543 0.206 Uiso 1 1 calc R
C23 C 0.9187(5) 0.1909(11) 0.1830(5) 0.124(5) Uani 1 1 d .
H23A H 0.9275 0.1681 0.2172 0.186 Uiso 1 1 calc R
H23B H 0.8815 0.1816 0.1734 0.186 Uiso 1 1 calc R
H23C H 0.9266 0.2545 0.1821 0.186 Uiso 1 1 calc R
C24 C 0.8634(10) -0.1344(16) -0.1080(8) 0.35(3) Uani 1 1 d D
C25 C 0.8467(8) -0.0942(16) -0.0638(9) 0.40(4) Uani 1 1 d D
H25 H 0.8725 -0.0852 -0.0365 0.477 Uiso 1 1 calc R
C26 C 0.8296 -0.1769 -0.1465 0.89(10) Uiso 1 1 d D
H26 H 0.8388 -0.2191 -0.1708 1.065 Uiso 1 1 calc R
C27 C 0.7456(3) 0.1772(4) -0.0784(2) 0.0400(16) Uani 1 1 d .
C28 C 0.7938 -0.0656 -0.0566 0.213(14) Uani 1 1 d D
H28 H 0.7829 -0.0342 -0.0284 0.256 Uiso 1 1 calc R
C29 C 0.7784(7) -0.1411(8) -0.1401(4) 0.277(19) Uani 1 1 d D
H29 H 0.7531 -0.1519 -0.1676 0.332 Uiso 1 1 calc R
C30 C 0.7603 -0.0946 -0.1013 0.79(10) Uani 1 1 d D
C31 C 0.7094(9) -0.0689(14) -0.0976(9) 0.32(2) Uani 1 1 d D
H31 H 0.6837 -0.0869 -0.1234 0.385 Uiso 1 1 calc R
C32 C 1.030(3) 0.162(3) -0.016(3) 0.67(7) Uiso 1 1 d D
H32 H 1.0478 0.1535 0.0161 0.808 Uiso 1 1 calc R
C33 C 1.0111(7) 0.3116(12) -0.0161(9) 0.211(11) Uani 1 1 d D
H33A H 1.0230 0.3733 -0.0176 0.317 Uiso 1 1 calc R
H33B H 1.0016 0.2985 0.0180 0.317 Uiso 1 1 calc R
H33C H 0.9805 0.3031 -0.0403 0.317 Uiso 1 1 calc R
C34 C 1.0946(12) 0.304(2) -0.0514(10) 0.34(2) Uani 1 1 d D
H34A H 1.1238 0.2632 -0.0556 0.504 Uiso 1 1 calc R
H34B H 1.1066 0.3529 -0.0293 0.504 Uiso 1 1 calc R
H34C H 1.0812 0.3269 -0.0845 0.504 Uiso 1 1 calc R
N1 N 0.7514(3) 0.0913(5) 0.2281(2) 0.062(2) Uani 1 1 d .
N2 N 0.8398(3) -0.2011(4) 0.1999(2) 0.0540(16) Uani 1 1 d .
N3 N 0.8696(2) -0.0341(4) 0.3087(2) 0.0471(15) Uani 1 1 d .
N4 N 0.6931(3) -0.1450(5) 0.2362(2) 0.0595(18) Uani 1 1 d .
N5 N 0.9282(3) 0.4251(5) -0.2791(3) 0.071(2) Uani 1 1 d .
N6 N 1.0256(2) 0.1830(4) -0.1781(2) 0.0503(15) Uani 1 1 d .
N7 N 0.9494(3) 0.1438(6) 0.1477(3) 0.082(2) Uani 1 1 d .
N8 N 1.0516 0.2539 -0.0282 0.41(3) Uani 1 1 d D
O1 O 0.8215(2) 0.1140(4) 0.05331(17) 0.0533(13) Uani 1 1 d .
O2 O 0.8766(2) -0.0037(4) 0.05031(19) 0.0658(16) Uani 1 1 d .
O1W O 0.8957(3) 0.3861(6) 0.0261(3) 0.113(3) Uani 1 1 d .
O3 O 0.7650(3) 0.1704(5) 0.2296(2) 0.0772(19) Uani 1 1 d .
O2W O 0.7942(2) 0.3709(3) -0.02905(18) 0.0507(13) Uani 1 1 d .
O4 O 0.8424(3) -0.2213(5) 0.2453(2) 0.082(2) Uani 1 1 d .
O3W O 0.8986(2) 0.1159(4) -0.02295(18) 0.0586(15) Uani 1 1 d .
O5 O 0.8509(3) -0.2528(3) 0.1661(2) 0.0717(18) Uani 1 1 d .
O6 O 0.7064(3) -0.1416(7) 0.1922(2) 0.111(3) Uani 1 1 d .
O7 O 0.6491(2) -0.1691(4) 0.24633(19) 0.0618(15) Uani 1 1 d .
O8 O 0.8727(2) 0.0279(4) 0.2775(2) 0.0682(17) Uani 1 1 d .
O9 O 0.9076(2) -0.0617(4) 0.3364(2) 0.0555(13) Uani 1 1 d .
O10 O 0.8794(2) 0.2815(4) -0.07329(19) 0.0537(13) Uani 1 1 d .
O11 O 0.8267(2) 0.3715(3) -0.12401(18) 0.0525(13) Uani 1 1 d .
O12 O 1.0361(2) 0.1562(5) -0.1343(2) 0.082(2) Uani 1 1 d .
O13 O 1.0491(2) 0.1577(4) -0.21435(19) 0.0561(14) Uani 1 1 d .
O14 O 0.9031(4) 0.4919(6) -0.2751(3) 0.149(5) Uani 1 1 d .
O15 O 0.9431(3) 0.3989(5) -0.3198(2) 0.092(2) Uani 1 1 d .
O16 O 0.9151(3) 0.2204(6) 0.0768(3) 0.095(2) Uani 1 1 d .
O17 O 0.8007(2) 0.2962(4) 0.07512(17) 0.0556(14) Uani 1 1 d .
O20 O 0.78249(19) 0.1764(3) -0.04327(16) 0.0419(11) Uani 1 1 d .
O22 O 0.7144(3) 0.0608(5) 0.2504(2) 0.087(2) Uani 1 1 d .
O23 O 0.6955 -0.0238 -0.0626 0.39(2) Uani 1 1 d D
O24 O 1.0042(4) 0.0877(16) -0.0211(6) 0.356(17) Uani 1 1 d D
OW4 O 1.071(3) 0.412(3) 0.119(2) 1.02(8) Uani 1 1 d .
OW5 O 0.992(3) 0.434(3) 0.106(2) 1.12(9) Uani 1 1 d .
OW6 O 1.253(4) 0.207(4) -0.0300(12) 1.05(10) Uani 1 1 d .
F1 F 0.9174 -0.1753 -0.1121 0.325(9) 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'
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'
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'
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
O20 Gd1 O10 82.21(18) . .
O20 Gd1 O16 142.8(2) . .
O10 Gd1 O16 118.3(2) . .
O20 Gd1 O17 98.83(17) . .
O10 Gd1 O17 145.47(19) . .
O16 Gd1 O17 81.3(2) . .
O20 Gd1 O1W 145.0(2) . .
O10 Gd1 O1W 79.0(2) . .
O16 Gd1 O1W 72.1(3) . .
O17 Gd1 O1W 81.2(3) . .
O20 Gd1 O1 71.88(17) . .
O10 Gd1 O1 139.00(18) . .
O16 Gd1 O1 73.1(2) . .
O17 Gd1 O1 71.46(18) . .
O1W Gd1 O1 138.3(2) . .
O20 Gd1 O3W 80.45(18) . .
O10 Gd1 O3W 71.65(17) . .
O16 Gd1 O3W 77.9(2) . .
O17 Gd1 O3W 142.80(17) . .
O1W Gd1 O3W 120.2(3) . .
O1 Gd1 O3W 73.10(17) . .
O20 Gd1 O2W 75.09(16) . .
O10 Gd1 O2W 72.67(16) . .
O16 Gd1 O2W 138.4(2) . .
O17 Gd1 O2W 74.30(16) . .
O1W Gd1 O2W 71.3(3) . .
O1 Gd1 O2W 127.15(17) . .
O3W Gd1 O2W 138.88(15) . .
O2 C1 O1 126.9(6) . .
O2 C1 C2 116.9(6) . .
O1 C1 C2 116.2(6) . .
C3 C2 C7 118.9(6) . .
C3 C2 C1 121.2(6) . .
C7 C2 C1 119.9(6) . .
C2 C3 C4 120.5(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 122.9(6) . .
C3 C4 N1 118.0(6) . .
C5 C4 N1 119.1(5) . .
C6 C5 C4 114.2(5) . .
C6 C5 C8 124.2(6) . .
C4 C5 C8 121.5(6) . .
C7 C6 C5 124.0(6) . .
C7 C6 N2 116.1(6) . .
C5 C6 N2 119.8(6) . .
C6 C7 C2 119.5(6) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
C13 C8 C9 115.0(5) . .
C13 C8 C5 123.4(6) . .
C9 C8 C5 121.5(6) . .
C10 C9 C8 123.5(6) . .
C10 C9 N3 116.1(5) . .
C8 C9 N3 120.4(5) . .
C11 C10 C9 118.9(6) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C12 C11 C10 119.6(5) . .
C12 C11 C27 119.8(6) . 6_556
C10 C11 C27 120.7(6) . 6_556
C11 C12 C13 120.2(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 122.8(6) . .
C8 C13 N4 121.0(5) . .
C12 C13 N4 116.2(6) . .
O11 C14 O10 126.7(6) . .
O11 C14 C15 118.5(6) . .
O10 C14 C15 114.8(6) . .
C20 C15 C16 119.6(6) . .
C20 C15 C14 119.8(6) . .
C16 C15 C14 120.6(6) . .
C15 C16 C17 119.7(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 123.5(6) . .
C16 C17 N6 116.3(6) . .
C18 C17 N6 120.2(6) . .
C17 C18 C19 115.2(6) . .
C17 C18 C18 124.5(6) . 2_754
C19 C18 C18 120.1(5) . 2_754
C18 C19 C20 122.2(6) . .
C18 C19 N5 121.6(6) . .
C20 C19 N5 116.1(7) . .
C15 C20 C19 119.8(7) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
O16 C21 N7 128.0(11) . .
O16 C21 H21 116.0 . .
N7 C21 H21 116.0 . .
N7 C22 H22A 109.5 . .
N7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N7 C23 H23A 109.5 . .
N7 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N7 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C26 125(2) . .
C25 C24 F1 124.8(18) . .
C26 C24 F1 105.4(15) . .
C24 C25 C28 126(2) . .
C24 C25 H25 117.0 . .
C28 C25 H25 117.0 . .
C24 C26 C29 104.5(12) . .
C24 C26 H26 127.8 . .
C29 C26 H26 127.8 . .
O17 C27 O20 126.8(6) 7_655 .
O17 C27 C11 116.0(6) 7_655 6
O20 C27 C11 117.1(6) . 6
C25 C28 C30 107.1(11) . .
C25 C28 H28 126.5 . .
C30 C28 H28 126.5 . .
C30 C29 C26 131.0(11) . .
C30 C29 H29 114.5 . .
C26 C29 H29 114.5 . .
C29 C30 C31 126.0(12) . .
C29 C30 C28 123.4(7) . .
C31 C30 C28 110.6(10) . .
O23 C31 C30 123(2) . .
O23 C31 H31 118.3 . .
C30 C31 H31 118.3 . .
O24 C32 N8 161(6) . .
O24 C32 H32 99.4 . .
N8 C32 H32 99.4 . .
N8 C33 H33A 109.5 . .
N8 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N8 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8 C34 H34A 109.5 . .
N8 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N8 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 N1 O22 124.1(7) . .
O3 N1 C4 117.0(7) . .
O22 N1 C4 118.9(8) . .
O4 N2 O5 123.7(7) . .
O4 N2 C6 118.4(7) . .
O5 N2 C6 117.8(6) . .
O9 N3 O8 123.3(6) . .
O9 N3 C9 118.3(5) . .
O8 N3 C9 118.4(6) . .
O7 N4 O6 123.0(6) . .
O7 N4 C13 118.7(5) . .
O6 N4 C13 118.1(6) . .
O14 N5 O15 123.2(7) . .
O14 N5 C19 118.8(6) . .
O15 N5 C19 117.7(6) . .
O12 N6 O13 123.4(6) . .
O12 N6 C17 117.6(6) . .
O13 N6 C17 119.0(6) . .
C21 N7 C22 124.6(11) . .
C21 N7 C23 119.9(10) . .
C22 N7 C23 115.5(11) . .
C33 N8 C34 111.6(17) . .
C33 N8 C32 103(3) . .
C34 N8 C32 145(4) . .
C1 O1 Gd1 136.6(5) . .
C14 O10 Gd1 142.8(4) . .
C21 O16 Gd1 145.4(8) . .
C27 O17 Gd1 135.1(4) 7_655 .
C27 O20 Gd1 152.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O20 2.300(5) .
Gd1 O10 2.338(4) .
Gd1 O16 2.365(7) .
Gd1 O17 2.374(4) .
Gd1 O1W 2.397(8) .
Gd1 O1 2.429(5) .
Gd1 O3W 2.434(5) .
Gd1 O2W 2.460(5) .
C1 O2 1.244(9) .
C1 O1 1.248(9) .
C1 C2 1.515(8) .
C2 C3 1.367(9) .
C2 C7 1.395(10) .
C3 C4 1.382(8) .
C3 H3 0.9300 .
C4 C5 1.405(9) .
C4 N1 1.447(9) .
C5 C6 1.395(9) .
C5 C8 1.501(8) .
C6 C7 1.371(8) .
C6 N2 1.473(9) .
C7 H7 0.9300 .
C8 C13 1.388(9) .
C8 C9 1.394(9) .
C9 C10 1.389(8) .
C9 N3 1.458(8) .
C10 C11 1.386(9) .
C10 H10 0.9300 .
C11 C12 1.367(9) .
C11 C27 1.527(8) 6_556
C12 C13 1.388(8) .
C12 H12 0.9300 .
C13 N4 1.465(9) .
C14 O11 1.225(8) .
C14 O10 1.267(8) .
C14 C15 1.513(8) .
C15 C20 1.363(9) .
C15 C16 1.377(9) .
C16 C17 1.379(9) .
C16 H16 0.9300 .
C17 C18 1.379(9) .
C17 N6 1.471(9) .
C18 C19 1.397(10) .
C18 C18 1.507(11) 2_754
C19 C20 1.402(9) .
C19 N5 1.454(9) .
C20 H20 0.9300 .
C21 O16 1.200(13) .
C21 N7 1.326(14) .
C21 H21 0.9300 .
C22 N7 1.404(14) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N7 1.432(14) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.391(18) .
C24 C26 1.407(19) .
C24 F1 1.50(3) .
C25 C28 1.427(19) .
C25 H25 0.9300 .
C26 C29 1.415(17) .
C26 H26 0.9300 .
C27 O17 1.240(8) 7_655
C27 O20 1.245(8) .
C27 C11 1.527(8) 6
C28 C30 1.4418(2) .
C28 H28 0.9300 .
C29 C30 1.335(12) .
C29 H29 0.9300 .
C30 C31 1.348(19) .
C31 O23 1.205(18) .
C31 H31 0.9300 .
C32 O24 1.282(19) .
C32 N8 1.494(14) .
C32 H32 0.9300 .
C33 N8 1.386(16) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N8 1.479(15) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
N1 O3 1.216(9) .
N1 O22 1.225(9) .
N2 O4 1.216(8) .
N2 O5 1.216(8) .
N3 O9 1.217(7) .
N3 O8 1.231(7) .
N4 O7 1.215(7) .
N4 O6 1.222(8) .
N5 O14 1.180(9) .
N5 O15 1.218(8) .
N6 O12 1.213(8) .
N6 O13 1.216(7) .
O17 C27 1.240(8) 7_655
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
O2 C1 C2 C3 166.2(7) . .
O1 C1 C2 C3 -10.8(11) . .
O2 C1 C2 C7 -12.2(11) . .
O1 C1 C2 C7 170.8(7) . .
C7 C2 C3 C4 1.5(11) . .
C1 C2 C3 C4 -177.0(7) . .
C2 C3 C4 C5 -0.9(11) . .
C2 C3 C4 N1 178.2(7) . .
C3 C4 C5 C6 0.0(10) . .
N1 C4 C5 C6 -179.1(6) . .
C3 C4 C5 C8 177.4(6) . .
N1 C4 C5 C8 -1.7(10) . .
C4 C5 C6 C7 0.3(10) . .
C8 C5 C6 C7 -177.0(6) . .
C4 C5 C6 N2 -177.4(6) . .
C8 C5 C6 N2 5.3(10) . .
C5 C6 C7 C2 0.2(11) . .
N2 C6 C7 C2 178.0(6) . .
C3 C2 C7 C6 -1.1(10) . .
C1 C2 C7 C6 177.4(7) . .
C6 C5 C8 C13 -95.4(9) . .
C4 C5 C8 C13 87.4(9) . .
C6 C5 C8 C9 81.8(9) . .
C4 C5 C8 C9 -95.3(8) . .
C13 C8 C9 C10 1.0(10) . .
C5 C8 C9 C10 -176.5(6) . .
C13 C8 C9 N3 -179.5(6) . .
C5 C8 C9 N3 3.0(10) . .
C8 C9 C10 C11 -2.6(10) . .
N3 C9 C10 C11 177.9(6) . .
C9 C10 C11 C12 1.2(10) . .
C9 C10 C11 C27 -178.2(6) . 6_556
C10 C11 C12 C13 1.6(10) . .
C27 C11 C12 C13 -179.0(6) 6_556 .
C9 C8 C13 C12 2.0(10) . .
C5 C8 C13 C12 179.4(7) . .
C9 C8 C13 N4 -175.7(7) . .
C5 C8 C13 N4 1.8(11) . .
C11 C12 C13 C8 -3.3(11) . .
C11 C12 C13 N4 174.4(6) . .
O11 C14 C15 C20 9.2(10) . .
O10 C14 C15 C20 -171.0(7) . .
O11 C14 C15 C16 -169.0(7) . .
O10 C14 C15 C16 10.7(10) . .
C20 C15 C16 C17 0.5(10) . .
C14 C15 C16 C17 178.7(6) . .
C15 C16 C17 C18 0.6(11) . .
C15 C16 C17 N6 179.2(6) . .
C16 C17 C18 C19 -0.7(11) . .
N6 C17 C18 C19 -179.3(6) . .
C16 C17 C18 C18 174.5(7) . 2_754
N6 C17 C18 C18 -4.0(11) . 2_754
C17 C18 C19 C20 -0.2(11) . .
C18 C18 C19 C20 -175.6(7) 2_754 .
C17 C18 C19 N5 -177.6(7) . .
C18 C18 C19 N5 7.0(12) 2_754 .
C16 C15 C20 C19 -1.4(11) . .
C14 C15 C20 C19 -179.6(7) . .
C18 C19 C20 C15 1.2(12) . .
N5 C19 C20 C15 178.7(7) . .
C26 C24 C25 C28 -19(4) . .
F1 C24 C25 C28 -171.2(15) . .
C25 C24 C26 C29 21(2) . .
F1 C24 C26 C29 176.8(10) . .
C24 C25 C28 C30 6(2) . .
C24 C26 C29 C30 -14.2(14) . .
C26 C29 C30 C31 -175.1(14) . .
C26 C29 C30 C28 4.3(13) . .
C25 C28 C30 C29 1.3(11) . .
C25 C28 C30 C31 -179.3(14) . .
C29 C30 C31 O23 -177.0(14) . .
C28 C30 C31 O23 4(2) . .
C3 C4 N1 O3 -41.8(10) . .
C5 C4 N1 O3 137.4(7) . .
C3 C4 N1 O22 138.0(7) . .
C5 C4 N1 O22 -42.8(10) . .
C7 C6 N2 O4 159.0(7) . .
C5 C6 N2 O4 -23.2(10) . .
C7 C6 N2 O5 -18.8(10) . .
C5 C6 N2 O5 159.1(7) . .
C10 C9 N3 O9 32.9(9) . .
C8 C9 N3 O9 -146.7(7) . .
C10 C9 N3 O8 -147.0(7) . .
C8 C9 N3 O8 33.4(10) . .
C8 C13 N4 O7 -170.1(7) . .
C12 C13 N4 O7 12.1(11) . .
C8 C13 N4 O6 14.4(12) . .
C12 C13 N4 O6 -163.3(8) . .
C18 C19 N5 O14 -159.0(10) . .
C20 C19 N5 O14 23.5(14) . .
C18 C19 N5 O15 26.7(13) . .
C20 C19 N5 O15 -150.8(8) . .
C16 C17 N6 O12 -19.2(10) . .
C18 C17 N6 O12 159.4(7) . .
C16 C17 N6 O13 161.5(7) . .
C18 C17 N6 O13 -19.9(10) . .
O16 C21 N7 C22 177.7(13) . .
O16 C21 N7 C23 -4(2) . .
O24 C32 N8 C33 82(23) . .
O24 C32 N8 C34 -90(24) . .
O2 C1 O1 Gd1 -32.7(13) . .
C2 C1 O1 Gd1 143.9(5) . .
O20 Gd1 O1 C1 117.7(7) . .
O10 Gd1 O1 C1 64.2(8) . .
O16 Gd1 O1 C1 -49.7(7) . .
O17 Gd1 O1 C1 -136.0(7) . .
O1W Gd1 O1 C1 -84.1(8) . .
O3W Gd1 O1 C1 32.5(7) . .
O2W Gd1 O1 C1 171.7(6) . .
O11 C14 O10 Gd1 0.2(14) . .
C15 C14 O10 Gd1 -179.5(5) . .
O20 Gd1 O10 C14 63.9(8) . .
O16 Gd1 O10 C14 -149.0(8) . .
O17 Gd1 O10 C14 -30.3(10) . .
O1W Gd1 O10 C14 -86.4(9) . .
O1 Gd1 O10 C14 114.5(8) . .
O3W Gd1 O10 C14 146.4(9) . .
O2W Gd1 O10 C14 -12.8(8) . .
N7 C21 O16 Gd1 -128.1(13) . .
O20 Gd1 O16 C21 33.1(16) . .
O10 Gd1 O16 C21 -83.9(15) . .
O17 Gd1 O16 C21 126.3(15) . .
O1W Gd1 O16 C21 -150.1(15) . .
O1 Gd1 O16 C21 53.2(15) . .
O3W Gd1 O16 C21 -22.6(15) . .
O2W Gd1 O16 C21 -179.4(13) . .
O20 Gd1 O17 C27 -33.0(7) . 7_655
O10 Gd1 O17 C27 56.0(9) . 7_655
O16 Gd1 O17 C27 -175.4(7) . 7_655
O1W Gd1 O17 C27 111.5(7) . 7_655
O1 Gd1 O17 C27 -100.5(7) . 7_655
O3W Gd1 O17 C27 -118.9(7) . 7_655
O2W Gd1 O17 C27 38.7(7) . 7_655
O17 C27 O20 Gd1 -81.9(11) 7_655 .
C11 C27 O20 Gd1 96.0(9) 6 .
O10 Gd1 O20 C27 -54.8(8) . .
O16 Gd1 O20 C27 177.6(8) . .
O17 Gd1 O20 C27 90.3(8) . .
O1W Gd1 O20 C27 3.0(10) . .
O1 Gd1 O20 C27 157.4(9) . .
O3W Gd1 O20 C27 -127.4(8) . .
O2W Gd1 O20 C27 19.3(8) . .
