#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:56:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179354 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325188.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_4325188
loop_
_publ_author_name
'Sarika Sivakumar'
'M. L. P. Reddy'
'Alan H. Cowley'
'Rachel R. Butorac'
_publ_section_title
;
 Lanthanide-Based Coordination Polymers Assembled from Derivatives of
 3,5-Dihydroxy Benzoates: Syntheses, Crystal Structures, and Photophysical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4882
_journal_page_last               4891
_journal_paper_doi               10.1021/ic2001249
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C57 H49 Gd N6 O14, O1 H2'
_chemical_formula_sum            'C57 H51 Gd N6 O15'
_chemical_formula_weight         1217.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.711(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.109(4)
_cell_length_b                   15.3430(14)
_cell_length_c                   9.8617(9)
_cell_measurement_reflns_used    7244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0282
_cell_measurement_theta_min      2.0983
_cell_volume                     5534.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36200
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     783
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+6.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                5057
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2001249_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4325188
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.5000 0.51073(2) 0.7500 0.03980(17) Uani 1 2 d S . .
O4 O 0.52183(11) 0.3653(2) 0.8425(4) 0.0424(9) Uani 1 1 d . . .
O5 O 0.54104(17) 0.0456(4) 0.9612(6) 0.0846(18) Uani 1 1 d D . .
O1 O 0.55572(11) 0.5466(3) 0.8905(4) 0.0454(9) Uani 1 1 d . . .
O2 O 0.64201(13) 0.6592(3) 1.4354(5) 0.0622(12) Uani 1 1 d . . .
O3 O 0.69234(18) 0.5940(5) 1.0373(8) 0.112(2) Uani 1 1 d D . .
N1 N 0.59167(19) 0.7131(4) 1.7064(6) 0.0652(16) Uani 1 1 d . . .
C20 C 0.5000 0.3253(5) 0.7500 0.0425(18) Uani 1 2 d S . .
C21 C 0.5000 0.2251(5) 0.7500 0.0422(18) Uani 1 2 d S . .
C24 C 0.5000 0.0445(6) 0.7500 0.053(2) Uani 1 2 d S . .
H24 H 0.5000 -0.0174 0.7500 0.064 Uiso 1 2 calc SR B .
C23 C 0.52083(18) 0.0914(4) 0.8572(7) 0.0497(15) Uani 1 1 d . B .
C22 C 0.52052(18) 0.1806(4) 0.8585(6) 0.0460(14) Uani 1 1 d . . .
H22 H 0.5343 0.2117 0.9331 0.055 Uiso 1 1 calc R B .
C1 C 0.56092(15) 0.5510(4) 1.0216(6) 0.0389(12) Uani 1 1 d . . .
C2 C 0.59839(16) 0.5752(4) 1.0962(6) 0.0424(13) Uani 1 1 d . A .
C3 C 0.60170(17) 0.6017(4) 1.2310(6) 0.0454(13) Uani 1 1 d . . .
H3A H 0.5811 0.6023 1.2767 0.054 Uiso 1 1 calc R . .
C4 C 0.63593(19) 0.6275(4) 1.2987(7) 0.0545(16) Uani 1 1 d . A .
C5 C 0.66626(19) 0.6256(5) 1.2339(8) 0.0618(18) Uani 1 1 d . . .
H5A H 0.6895 0.6437 1.2815 0.074 Uiso 1 1 calc R A .
C6 C 0.66228(19) 0.5970(5) 1.0984(8) 0.0631(18) Uani 1 1 d . A .
C7 C 0.62817(17) 0.5727(4) 1.0278(7) 0.0498(15) Uani 1 1 d . . .
H7A H 0.6253 0.5548 0.9345 0.060 Uiso 1 1 calc R A .
C8 C 0.6100(2) 0.6659(5) 1.4988(7) 0.0631(18) Uani 1 1 d . . .
H8A H 0.5996 0.6071 1.5083 0.076 Uiso 1 1 calc R . .
H8B H 0.5912 0.7015 1.4404 0.076 Uiso 1 1 calc R . .
C9 C 0.6198(2) 0.7071(5) 1.6376(7) 0.0622(18) Uani 1 1 d . . .
C10 C 0.6540(2) 0.7394(6) 1.6876(9) 0.085(3) Uani 1 1 d . . .
H10A H 0.6731 0.7359 1.6347 0.102 Uiso 1 1 calc R . .
C11 C 0.6601(3) 0.7779(7) 1.8196(10) 0.098(3) Uani 1 1 d . . .
H11A H 0.6835 0.8001 1.8580 0.118 Uiso 1 1 calc R . .
C12 C 0.6319(3) 0.7826(6) 1.8904(9) 0.087(3) Uani 1 1 d . . .
H12A H 0.6354 0.8076 1.9798 0.104 Uiso 1 1 calc R . .
C13 C 0.5972(3) 0.7505(5) 1.8313(8) 0.073(2) Uani 1 1 d . . .
H13A H 0.5774 0.7553 1.8807 0.088 Uiso 1 1 calc R . .
O6 O 0.46393(11) 0.4639(3) 0.9091(4) 0.0470(9) Uani 1 1 d . . .
O7 O 0.51956(13) 0.6408(3) 0.6305(4) 0.0492(10) Uani 1 1 d . . .
C14 C 0.6931(5) 0.5576(14) 0.9288(16) 0.151(5) Uani 0.63 1 d PDU A 1
H14A H 0.6767 0.5879 0.8537 0.181 Uiso 0.63 1 calc PR A 1
H14B H 0.6846 0.4967 0.9330 0.181 Uiso 0.63 1 calc PR A 1
C15 C 0.7316(4) 0.5593(9) 0.9021(10) 0.172(4) Uani 0.63 1 d PDU A 1
N3 N 0.7519(5) 0.4804(9) 0.9067(19) 0.183(4) Uani 0.63 1 d PDU A 1
C16 C 0.7886(5) 0.4817(11) 0.881(2) 0.182(5) Uani 0.63 1 d PDU A 1
H16 H 0.8022 0.4291 0.8843 0.219 Uiso 0.63 1 calc PR A 1
C17 C 0.8047(5) 0.5623(13) 0.8516(18) 0.181(5) Uani 0.63 1 d PDU A 1
H17 H 0.8291 0.5633 0.8347 0.217 Uiso 0.63 1 calc PR A 1
C18 C 0.7844(5) 0.6410(12) 0.8471(18) 0.180(5) Uani 0.63 1 d PDU A 1
H18 H 0.7953 0.6945 0.8269 0.216 Uiso 0.63 1 calc PR A 1
C19 C 0.7477(5) 0.6394(10) 0.8729(16) 0.172(5) Uani 0.63 1 d PDU A 1
H19 H 0.7340 0.6920 0.8705 0.206 Uiso 0.63 1 calc PR A 1
C14A C 0.7253(4) 0.591(2) 1.069(3) 0.174(7) Uani 0.37 1 d PDU A 2
H14C H 0.7303 0.5838 1.1700 0.209 Uiso 0.37 1 calc PR A 2
H14D H 0.7343 0.6493 1.0495 0.209 Uiso 0.37 1 calc PR A 2
C15A C 0.7500(4) 0.5275(15) 1.014(2) 0.179(5) Uani 0.37 1 d PDU A 2
N3A N 0.7456(7) 0.4363(15) 1.032(3) 0.181(5) Uani 0.37 1 d PDU A 2
C16A C 0.7694(9) 0.3765(15) 0.979(3) 0.179(6) Uani 0.37 1 d PDU A 2
H16A H 0.7666 0.3155 0.9911 0.214 Uiso 0.37 1 calc PR A 2
C17A C 0.7972(8) 0.408(2) 0.910(3) 0.183(5) Uani 0.37 1 d PDU A 2
H17A H 0.8129 0.3687 0.8744 0.219 Uiso 0.37 1 calc PR A 2
C18A C 0.8016(8) 0.499(2) 0.892(4) 0.184(5) Uani 0.37 1 d PDU A 2
H18A H 0.8203 0.5205 0.8457 0.220 Uiso 0.37 1 calc PR A 2
C19A C 0.7780(7) 0.5593(17) 0.945(3) 0.181(4) Uani 0.37 1 d PDU A 2
H19A H 0.7809 0.6202 0.9333 0.218 Uiso 0.37 1 calc PR A 2
C25 C 0.5491(4) -0.0312(7) 0.9716(13) 0.052(3) Uani 0.46 1 d PDU B 1
H25A H 0.5593 -0.0490 0.8893 0.062 Uiso 0.46 1 calc PR B 1
H25B H 0.5265 -0.0656 0.9724 0.062 Uiso 0.46 1 calc PR B 1
C26 C 0.5762(3) -0.0536(8) 1.0976(11) 0.061(2) Uani 0.46 1 d PDU B 1
C27 C 0.5823(3) -0.1412(7) 1.1166(12) 0.065(3) Uani 0.46 1 d PDU B 1
H27 H 0.5702 -0.1817 1.0515 0.077 Uiso 0.46 1 calc PR B 1
C28 C 0.6058(4) -0.1702(6) 1.2293(15) 0.074(3) Uani 0.46 1 d PDU B 1
H28 H 0.6100 -0.2309 1.2423 0.089 Uiso 0.46 1 calc PR B 1
C29 C 0.6234(4) -0.1123(9) 1.3233(14) 0.077(3) Uani 0.46 1 d PDU B 1
H29 H 0.6398 -0.1328 1.4013 0.092 Uiso 0.46 1 calc PR B 1
C30 C 0.6173(4) -0.0247(8) 1.3049(14) 0.076(3) Uani 0.46 1 d PDU B 1
H30 H 0.6295 0.0156 1.3703 0.091 Uiso 0.46 1 calc PR B 1
N2 N 0.5937(4) 0.0047(6) 1.1916(13) 0.069(2) Uani 0.46 1 d PDU B 1
C25A C 0.5627(3) 0.0699(7) 1.0614(12) 0.055(3) Uani 0.54 1 d PDU B 2
H25C H 0.5491 0.1021 1.1238 0.066 Uiso 0.54 1 calc PR B 2
H25D H 0.5802 0.1110 1.0305 0.066 Uiso 0.54 1 calc PR B 2
C26A C 0.5837(3) -0.0023(6) 1.1404(11) 0.062(2) Uani 0.54 1 d PDU B 2
N2A N 0.6098(3) 0.0246(5) 1.2475(11) 0.075(3) Uani 0.54 1 d PDU B 2
C30A C 0.6299(3) -0.0363(7) 1.3300(11) 0.082(3) Uani 0.54 1 d PDU B 2
H30A H 0.6479 -0.0180 1.4045 0.098 Uiso 0.54 1 calc PR B 2
C29A C 0.6239(4) -0.1236(7) 1.3050(13) 0.075(2) Uani 0.54 1 d PDU B 2
H29A H 0.6379 -0.1656 1.3621 0.090 Uiso 0.54 1 calc PR B 2
C28A C 0.5978(3) -0.1499(6) 1.1979(12) 0.068(2) Uani 0.54 1 d PDU B 2
H28A H 0.5937 -0.2103 1.1806 0.081 Uiso 0.54 1 calc PR B 2
C27A C 0.5777(3) -0.0894(7) 1.1155(10) 0.063(2) Uani 0.54 1 d PDU B 2
H27A H 0.5596 -0.1078 1.0411 0.076 Uiso 0.54 1 calc PR B 2
O1W O 0.5000 -0.1846(13) 0.7500 0.259(11) Uani 1 2 d S . .
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'
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'
H H 0.0000 0.0000 '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
O6 Gd1 O6 144.3(2) 2_656 .
O6 Gd1 O1 85.48(14) 2_656 .
O6 Gd1 O1 102.84(14) . .
O6 Gd1 O1 102.84(14) 2_656 2_656
O6 Gd1 O1 85.48(14) . 2_656
O1 Gd1 O1 153.0(2) . 2_656
O6 Gd1 O7 71.51(14) 2_656 .
O6 Gd1 O7 144.04(15) . .
O1 Gd1 O7 78.09(14) . .
O1 Gd1 O7 80.28(15) 2_656 .
O6 Gd1 O7 144.04(15) 2_656 2_656
O6 Gd1 O7 71.51(14) . 2_656
O1 Gd1 O7 80.28(15) . 2_656
O1 Gd1 O7 78.09(14) 2_656 2_656
O7 Gd1 O7 73.30(18) . 2_656
O6 Gd1 O4 70.57(14) 2_656 2_656
O6 Gd1 O4 77.50(14) . 2_656
O1 Gd1 O4 128.60(14) . 2_656
O1 Gd1 O4 78.15(14) 2_656 2_656
O7 Gd1 O4 130.34(12) . 2_656
O7 Gd1 O4 142.05(14) 2_656 2_656
O6 Gd1 O4 77.50(14) 2_656 .
O6 Gd1 O4 70.57(14) . .
O1 Gd1 O4 78.15(14) . .
O1 Gd1 O4 128.60(14) 2_656 .
O7 Gd1 O4 142.05(14) . .
O7 Gd1 O4 130.34(12) 2_656 .
O4 Gd1 O4 53.03(18) 2_656 .
O6 Gd1 C20 72.13(11) 2_656 .
O6 Gd1 C20 72.13(11) . .
O1 Gd1 C20 103.52(10) . .
O1 Gd1 C20 103.52(10) 2_656 .
O7 Gd1 C20 143.35(9) . .
O7 Gd1 C20 143.35(9) 2_656 .
O4 Gd1 C20 26.51(9) 2_656 .
O4 Gd1 C20 26.51(9) . .
C20 O4 Gd1 92.4(4) . .
C25 O5 C25A 96.2(9) . .
C25 O5 C23 131.3(8) . .
C25A O5 C23 131.1(8) . .
C1 O1 Gd1 125.2(3) . .
C4 O2 C8 115.4(5) . .
C14A O3 C14 92.0(18) . .
C14A O3 C6 139.4(19) . .
C14 O3 C6 123.5(11) . .
C9 N1 C13 118.7(7) . .
O4 C20 O4 122.3(7) . 2_656
O4 C20 C21 118.9(4) . .
O4 C20 C21 118.9(4) 2_656 .
O4 C20 Gd1 61.1(4) . .
O4 C20 Gd1 61.1(4) 2_656 .
C21 C20 Gd1 180.000(1) . .
C22 C21 C22 120.8(8) 2_656 .
C22 C21 C20 119.6(4) 2_656 .
C22 C21 C20 119.6(4) . .
C23 C24 C23 118.2(8) . 2_656
C23 C24 H24 120.9 . .
C23 C24 H24 120.9 2_656 .
O5 C23 C22 120.9(6) . .
O5 C23 C24 118.0(6) . .
C22 C23 C24 121.1(6) . .
C23 C22 C21 119.4(6) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
O6 C1 O1 122.8(5) 5_667 .
O6 C1 C2 118.7(5) 5_667 .
O1 C1 C2 118.5(5) . .
C3 C2 C7 121.9(6) . .
C3 C2 C1 118.0(5) . .
C7 C2 C1 120.0(5) . .
C2 C3 C4 118.3(6) . .
C2 C3 H3A 120.9 . .
C4 C3 H3A 120.9 . .
C5 C4 C3 121.4(6) . .
C5 C4 O2 115.8(6) . .
C3 C4 O2 122.8(6) . .
C4 C5 C6 119.1(6) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
O3 C6 C7 121.1(7) . .
O3 C6 C5 118.4(7) . .
C7 C6 C5 120.4(6) . .
C6 C7 C2 118.8(6) . .
C6 C7 H7A 120.6 . .
C2 C7 H7A 120.6 . .
O2 C8 C9 109.7(6) . .
O2 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
O2 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N1 C9 C10 123.0(7) . .
N1 C9 C8 113.6(7) . .
C10 C9 C8 123.3(7) . .
C9 C10 C11 118.5(8) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
C12 C11 C10 118.6(9) . .
C12 C11 H11A 120.7 . .
C10 C11 H11A 120.7 . .
C11 C12 C13 119.9(8) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
N1 C13 C12 121.2(8) . .
N1 C13 H13A 119.4 . .
C12 C13 H13A 119.4 . .
C1 O6 Gd1 167.1(4) 5_667 .
O3 C14 C15 108.2(10) . .
O3 C14 H14A 110.1 . .
C15 C14 H14A 110.1 . .
O3 C14 H14B 110.1 . .
C15 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C19 C15 N3 120.5(4) . .
C19 C15 C14 119.8(5) . .
N3 C15 C14 119.7(5) . .
C15 N3 C16 119.9(4) . .
N3 C16 C17 119.6(4) . .
N3 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C15 C19 C18 119.8(4) . .
C15 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
O3 C14A C15A 126.1(17) . .
O3 C14A H14C 105.8 . .
C15A C14A H14C 105.8 . .
O3 C14A H14D 105.8 . .
C15A C14A H14D 105.8 . .
H14C C14A H14D 106.2 . .
C19A C15A N3A 120.2(4) . .
C19A C15A C14A 119.6(5) . .
N3A C15A C14A 120.2(5) . .
C15A N3A C16A 119.9(4) . .
C17A C16A N3A 119.7(4) . .
C17A C16A H16A 120.1 . .
N3A C16A H16A 120.2 . .
C18A C17A C16A 120.4(4) . .
C18A C17A H17A 119.8 . .
C16A C17A H17A 119.8 . .
C17A C18A C19A 120.0(4) . .
C17A C18A H18A 120.0 . .
C19A C18A H18A 120.0 . .
C15A C19A C18A 119.8(4) . .
C15A C19A H19A 120.1 . .
C18A C19A H19A 120.1 . .
O5 C25 C26 114.4(10) . .
O5 C25 H25A 108.7 . .
C26 C25 H25A 108.7 . .
O5 C25 H25B 108.7 . .
C26 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C27 C26 N2 119.9(4) . .
C27 C26 C25 114.2(10) . .
N2 C26 C25 125.8(10) . .
C28 C27 C26 119.9(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.4(4) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.9(4) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 N2 119.9(4) . .
C29 C30 H30 120.1 . .
N2 C30 H30 120.1 . .
C26 N2 C30 120.0(4) . .
O5 C25A C26A 114.2(9) . .
O5 C25A H25C 108.7 . .
C26A C25A H25C 108.7 . .
O5 C25A H25D 108.7 . .
C26A C25A H25D 108.7 . .
H25C C25A H25D 107.6 . .
N2A C26A C27A 120.3(4) . .
N2A C26A C25A 114.7(9) . .
C27A C26A C25A 125.0(9) . .
C26A N2A C30A 119.6(4) . .
N2A C30A C29A 120.2(4) . .
N2A C30A H30A 119.9 . .
C29A C30A H30A 119.9 . .
C28A C29A C30A 119.9(4) . .
C28A C29A H29A 120.1 . .
C30A C29A H29A 120.1 . .
C29A C28A C27A 120.1(4) . .
C29A C28A H28A 119.9 . .
C27A C28A H28A 119.9 . .
C28A C27A C26A 119.9(4) . .
C28A C27A H27A 120.0 . .
C26A C27A H27A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.341(4) 2_656
Gd1 O6 2.341(4) .
Gd1 O1 2.352(4) .
Gd1 O1 2.352(4) 2_656
Gd1 O7 2.487(4) .
Gd1 O7 2.487(4) 2_656
Gd1 O4 2.494(4) 2_656
Gd1 O4 2.494(4) .
Gd1 C20 2.845(8) .
O4 C20 1.271(5) .
O5 C25 1.217(10) .
O5 C25A 1.221(10) .
O5 C23 1.359(8) .
O1 C1 1.277(6) .
O2 C4 1.415(8) .
O2 C8 1.437(8) .
O3 C14A 1.211(11) .
O3 C14 1.211(10) .
O3 C6 1.355(9) .
N1 C9 1.341(9) .
N1 C13 1.343(9) .
C20 O4 1.271(5) 2_656
C20 C21 1.537(11) .
C21 C22 1.384(7) 2_656
C21 C22 1.384(7) .
C24 C23 1.399(8) .
C24 C23 1.399(8) 2_656
C24 H24 0.9500 .
C23 C22 1.369(9) .
C22 H22 0.9500 .
C1 O6 1.258(6) 5_667
C1 C2 1.506(8) .
C2 C3 1.376(8) .
C2 C7 1.389(8) .
C3 C4 1.389(9) .
C3 H3A 0.9500 .
C4 C5 1.385(9) .
C5 C6 1.390(10) .
C5 H5A 0.9500 .
C6 C7 1.389(10) .
C7 H7A 0.9500 .
C8 C9 1.497(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.372(11) .
C10 C11 1.413(11) .
C10 H10A 0.9500 .
C11 C12 1.355(13) .
C11 H11A 0.9500 .
C12 C13 1.407(12) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
O6 C1 1.258(6) 5_667
C14 C15 1.498(12) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C19 1.416(11) .
C15 N3 1.422(11) .
N3 C16 1.424(11) .
C16 C17 1.426(11) .
C16 H16 0.9500 .
C17 C18 1.418(11) .
C17 H17 0.9500 .
C18 C19 1.430(11) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C14A C15A 1.496(12) .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C15A C19A 1.421(11) .
C15A N3A 1.423(11) .
N3A C16A 1.427(11) .
C16A C17A 1.421(11) .
C16A H16A 0.9500 .
C17A C18A 1.420(11) .
C17A H17A 0.9500 .
C18A C19A 1.425(11) .
C18A H18A 0.9500 .
C19A H19A 0.9500 .
C25 C26 1.500(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.369(7) .
C26 N2 1.372(7) .
C27 C28 1.368(7) .
C27 H27 0.9500 .
C28 C29 1.368(7) .
C28 H28 0.9500 .
C29 C30 1.368(6) .
C29 H29 0.9500 .
C30 N2 1.376(7) .
C30 H30 0.9500 .
C25A C26A 1.496(11) .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C26A N2A 1.370(7) .
C26A C27A 1.371(6) .
N2A C30A 1.372(6) .
C30A C29A 1.373(6) .
C30A H30A 0.9500 .
C29A C28A 1.368(6) .
C29A H29A 0.9500 .
C28A C27A 1.369(6) .
C28A H28A 0.9500 .
C27A H27A 0.9500 .
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
O6 Gd1 O4 C20 -75.0(2) 2_656 .
O6 Gd1 O4 C20 88.8(2) . .
O1 Gd1 O4 C20 -162.9(2) . .
O1 Gd1 O4 C20 21.6(3) 2_656 .
O7 Gd1 O4 C20 -110.6(2) . .
O7 Gd1 O4 C20 130.96(19) 2_656 .
O4 Gd1 O4 C20 0.000(1) 2_656 .
O6 Gd1 O1 C1 -154.5(4) 2_656 .
O6 Gd1 O1 C1 -9.7(5) . .
O1 Gd1 O1 C1 95.9(4) 2_656 .
O7 Gd1 O1 C1 133.5(5) . .
O7 Gd1 O1 C1 58.7(4) 2_656 .
O4 Gd1 O1 C1 -93.8(4) 2_656 .
O4 Gd1 O1 C1 -76.3(4) . .
C20 Gd1 O1 C1 -84.1(4) . .
Gd1 O4 C20 O4 0.000(2) . 2_656
Gd1 O4 C20 C21 180.000(1) . .
O6 Gd1 C20 O4 97.9(2) 2_656 .
O6 Gd1 C20 O4 -82.1(2) . .
O1 Gd1 C20 O4 17.2(2) . .
O1 Gd1 C20 O4 -162.8(2) 2_656 .
O7 Gd1 C20 O4 105.4(3) . .
O7 Gd1 C20 O4 -74.6(3) 2_656 .
O4 Gd1 C20 O4 180.000(3) 2_656 .
O6 Gd1 C20 O4 -82.1(2) 2_656 2_656
O6 Gd1 C20 O4 97.9(2) . 2_656
O1 Gd1 C20 O4 -162.8(2) . 2_656
O1 Gd1 C20 O4 17.2(2) 2_656 2_656
O7 Gd1 C20 O4 -74.6(3) . 2_656
O7 Gd1 C20 O4 105.4(3) 2_656 2_656
O4 Gd1 C20 O4 180.000(2) . 2_656
O4 C20 C21 C22 -172.8(3) . 2_656
O4 C20 C21 C22 7.3(3) 2_656 2_656
O4 C20 C21 C22 7.3(3) . .
O4 C20 C21 C22 -172.7(3) 2_656 .
C25 O5 C23 C22 -168.6(10) . .
C25A O5 C23 C22 -5.2(13) . .
C25 O5 C23 C24 12.3(12) . .
C25A O5 C23 C24 175.7(10) . .
C23 C24 C23 O5 -180.0(6) 2_656 .
C23 C24 C23 C22 0.9(4) 2_656 .
O5 C23 C22 C21 179.2(5) . .
C24 C23 C22 C21 -1.7(8) . .
C22 C21 C22 C23 0.8(4) 2_656 .
C20 C21 C22 C23 -179.2(4) . .
Gd1 O1 C1 O6 0.1(8) . 5_667
Gd1 O1 C1 C2 -179.8(3) . .
O6 C1 C2 C3 -16.4(8) 5_667 .
O1 C1 C2 C3 163.5(5) . .
O6 C1 C2 C7 165.3(6) 5_667 .
O1 C1 C2 C7 -14.7(8) . .
C7 C2 C3 C4 0.8(9) . .
C1 C2 C3 C4 -177.4(5) . .
C2 C3 C4 C5 -1.0(10) . .
C2 C3 C4 O2 177.4(6) . .
C8 O2 C4 C5 176.4(6) . .
C8 O2 C4 C3 -2.1(9) . .
C3 C4 C5 C6 -0.2(11) . .
O2 C4 C5 C6 -178.7(6) . .
C14A O3 C6 C7 -159(2) . .
C14 O3 C6 C7 -12.4(19) . .
C14A O3 C6 C5 21(3) . .
C14 O3 C6 C5 168.0(15) . .
C4 C5 C6 O3 -178.8(7) . .
C4 C5 C6 C7 1.6(11) . .
O3 C6 C7 C2 178.6(7) . .
C5 C6 C7 C2 -1.8(10) . .
C3 C2 C7 C6 0.6(10) . .
C1 C2 C7 C6 178.8(6) . .
C4 O2 C8 C9 -175.1(6) . .
C13 N1 C9 C10 -1.5(12) . .
C13 N1 C9 C8 -178.8(7) . .
O2 C8 C9 N1 -177.7(6) . .
O2 C8 C9 C10 5.0(11) . .
N1 C9 C10 C11 2.2(14) . .
C8 C9 C10 C11 179.3(9) . .
C9 C10 C11 C12 -1.0(16) . .
C10 C11 C12 C13 -0.8(16) . .
C9 N1 C13 C12 -0.4(12) . .
C11 C12 C13 N1 1.6(15) . .
O6 Gd1 O6 C1 -123.3(18) 2_656 5_667
O1 Gd1 O6 C1 136.4(17) . 5_667
O1 Gd1 O6 C1 -17.5(18) 2_656 5_667
O7 Gd1 O6 C1 49.1(18) . 5_667
O7 Gd1 O6 C1 61.4(18) 2_656 5_667
O4 Gd1 O6 C1 -96.3(18) 2_656 5_667
O4 Gd1 O6 C1 -151.2(18) . 5_667
C20 Gd1 O6 C1 -123.3(18) . 5_667
C14A O3 C14 C15 -15(2) . .
C6 O3 C14 C15 -173.7(8) . .
O3 C14 C15 C19 -68.5(15) . .
O3 C14 C15 N3 111.3(15) . .
C19 C15 N3 C16 -0.2(4) . .
C14 C15 N3 C16 180.0(2) . .
C15 N3 C16 C17 0.0(6) . .
N3 C16 C17 C18 0.0(7) . .
C16 C17 C18 C19 0.2(8) . .
N3 C15 C19 C18 0.4(6) . .
C14 C15 C19 C18 -179.8(3) . .
C17 C18 C19 C15 -0.4(7) . .
C14 O3 C14A C15A -23(3) . .
C6 O3 C14A C15A 129.7(19) . .
O3 C14A C15A C19A 121(3) . .
O3 C14A C15A N3A -59(3) . .
C19A C15A N3A C16A 0.1(4) . .
C14A C15A N3A C16A -179.9(3) . .
C15A N3A C16A C17A -0.3(6) . .
N3A C16A C17A C18A 0.3(8) . .
C16A C17A C18A C19A -0.1(8) . .
N3A C15A C19A C18A 0.1(6) . .
C14A C15A C19A C18A -179.9(4) . .
C17A C18A C19A C15A -0.1(8) . .
C25A O5 C25 C26 5.0(13) . .
C23 O5 C25 C26 172.5(9) . .
O5 C25 C26 C27 173.5(10) . .
O5 C25 C26 N2 -5.2(17) . .
N2 C26 C27 C28 0.0(3) . .
C25 C26 C27 C28 -178.7(13) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 0.1(6) . .
C28 C29 C30 N2 -0.2(9) . .
C27 C26 N2 C30 -0.1(6) . .
C25 C26 N2 C30 178.5(14) . .
C29 C30 N2 C26 0.2(9) . .
C25 O5 C25A C26A -3.4(13) . .
C23 O5 C25A C26A -170.9(8) . .
O5 C25A C26A N2A 175.8(9) . .
O5 C25A C26A C27A -6.4(16) . .
C27A C26A N2A C30A -0.1(6) . .
C25A C26A N2A C30A 177.8(11) . .
C26A N2A C30A C29A 0.2(8) . .
N2A C30A C29A C28A -0.2(8) . .
C30A C29A C28A C27A 0.1(6) . .
C29A C28A C27A C26A 0.0(3) . .
N2A C26A C27A C28A 0.1(3) . .
C25A C26A C27A C28A -177.6(12) . .
