#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506335.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_4506335
loop_
_publ_author_name
'Gu, Jinzhong'
'Gao, Zhuqing'
'Tang, Yu'
_publ_section_title
;
 pH and Auxiliary Ligand Influence on the Structural Variations of
 5(2′-Carboxylphenyl) Nicotate Coordination Polymers
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3312
_journal_paper_doi               10.1021/cg300442b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C38 H27 Gd N4 O10'
_chemical_formula_weight         856.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.311(3)
_cell_angle_beta                 96.607(3)
_cell_angle_gamma                105.351(3)
_cell_formula_units_Z            2
_cell_length_a                   9.141(3)
_cell_length_b                   13.712(4)
_cell_length_c                   14.123(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1672.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12091
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.6387
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                5301
_reflns_number_total             6130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300442b_si_002.cif
_cod_data_source_block           p-1_(Compound_12)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.87262(2) 0.860239(16) 0.012067(15) 0.02281(9) Uani 1 1 d .
O2 O 0.7265(3) 0.8690(3) -0.1362(2) 0.0354(8) Uani 1 1 d .
O1 O 0.9062(3) 1.0149(3) -0.0977(2) 0.0353(8) Uani 1 1 d .
O6 O 0.8316(3) 0.7907(3) 0.1618(2) 0.0326(7) Uani 1 1 d .
O5 O 1.0180(4) 0.7562(3) 0.0921(2) 0.0382(8) Uani 1 1 d .
O4 O 0.0605(3) 0.8537(2) -0.0924(2) 0.0314(7) Uani 1 1 d .
O3 O 0.2182(3) 1.0094(2) -0.0923(2) 0.0334(8) Uani 1 1 d .
O8 O 0.6290(6) 0.4262(4) 0.4475(5) 0.0977(19) Uani 1 1 d .
O7 O 0.8274(6) 0.4816(4) 0.3736(4) 0.0658(14) Uani 1 1 d .
N3 N 0.5820(4) 0.7699(3) 0.0023(3) 0.0314(9) Uani 1 1 d .
N4 N 0.7734(4) 0.6733(3) -0.0757(3) 0.0311(9) Uani 1 1 d .
C5 C 0.7191(7) 0.9833(5) -0.4536(4) 0.0524(15) Uani 1 1 d .
H5 H 0.7050 0.9855 -0.5194 0.063 Uiso 1 1 calc R
C25 C 0.7948(6) 0.5920(4) 0.5073(4) 0.0442(13) Uani 1 1 d .
C22 C 0.8808(8) 0.7602(5) 0.6537(4) 0.0573(16) Uani 1 1 d .
H22 H 0.9118 0.8164 0.7032 0.069 Uiso 1 1 calc R
C32 C 0.3094(7) 0.5170(5) -0.0985(5) 0.0609(18) Uani 1 1 d .
H32 H 0.2065 0.4817 -0.1016 0.073 Uiso 1 1 calc R
C31 C 0.5218(5) 0.6717(4) -0.0439(3) 0.0311(11) Uani 1 1 d .
C2 C 0.7618(5) 0.9722(3) -0.2581(3) 0.0279(10) Uani 1 1 d .
C38 C 0.8656(6) 0.6247(4) -0.1128(4) 0.0393(12) Uani 1 1 d .
H38 H 0.9699 0.6588 -0.1039 0.047 Uiso 1 1 calc R
C8 C 0.4756(5) 0.8757(4) -0.2734(3) 0.0272(10) Uani 1 1 d .
C11 C 0.2653(5) 0.8670(3) -0.1836(3) 0.0268(10) Uani 1 1 d .
C7 C 0.6137(5) 0.9307(4) -0.3127(3) 0.0277(10) Uani 1 1 d .
C14 C 0.9495(5) 0.7589(3) 0.1641(3) 0.0287(10) Uani 1 1 d .
C1 C 0.7979(5) 0.9515(3) -0.1576(3) 0.0259(10) Uani 1 1 d .
C24 C 0.7216(7) 0.5938(5) 0.5883(4) 0.0536(15) Uani 1 1 d .
H24 H 0.6429 0.5369 0.5939 0.064 Uiso 1 1 calc R
C12 C 0.3972(5) 0.9240(4) -0.2129(3) 0.0292(10) Uani 1 1 d .
H12 H 0.4330 0.9944 -0.1920 0.035 Uiso 1 1 calc R
C35 C 0.6216(5) 0.6218(4) -0.0865(3) 0.0325(11) Uani 1 1 d .
C19 C 0.9263(6) 0.7091(4) 0.3286(4) 0.0346(11) Uani 1 1 d .
H19 H 0.8246 0.7108 0.3215 0.042 Uiso 1 1 calc R
C13 C 0.1748(5) 0.9144(4) -0.1177(3) 0.0283(10) Uani 1 1 d .
C27 C 0.4887(5) 0.8166(4) 0.0400(4) 0.0407(12) Uani 1 1 d .
H27 H 0.5287 0.8850 0.0687 0.049 Uiso 1 1 calc R
C15 C 1.0107(5) 0.7271(4) 0.2542(4) 0.0324(11) Uani 1 1 d .
N1 N 0.2881(5) 0.7145(3) -0.2774(3) 0.0400(10) Uani 1 1 d .
C3 C 0.8827(5) 1.0186(4) -0.3022(4) 0.0345(11) Uani 1 1 d .
H3 H 0.9798 1.0461 -0.2656 0.041 Uiso 1 1 calc R
C30 C 0.3647(5) 0.6188(4) -0.0489(4) 0.0430(13) Uani 1 1 d .
N2 N 1.2295(5) 0.7039(4) 0.3491(4) 0.0561(13) Uani 1 1 d .
C36 C 0.6641(7) 0.4735(4) -0.1772(4) 0.0541(15) Uani 1 1 d .
H36 H 0.6286 0.4075 -0.2124 0.065 Uiso 1 1 calc R
C9 C 0.4152(5) 0.7709(4) -0.3036(4) 0.0371(12) Uani 1 1 d .
H9 H 0.4662 0.7379 -0.3447 0.045 Uiso 1 1 calc R
C10 C 0.2170(5) 0.7628(4) -0.2182(4) 0.0356(11) Uani 1 1 d .
H10 H 0.1292 0.7239 -0.1988 0.043 Uiso 1 1 calc R
C33 C 0.4024(7) 0.4693(5) -0.1419(5) 0.0614(18) Uani 1 1 d .
H33 H 0.3622 0.4027 -0.1752 0.074 Uiso 1 1 calc R
C20 C 0.9121(6) 0.6782(4) 0.4996(4) 0.0375(12) Uani 1 1 d .
C18 C 0.9943(6) 0.6888(4) 0.4136(4) 0.0387(12) Uani 1 1 d .
C16 C 1.1606(6) 0.7230(4) 0.2680(4) 0.0435(13) Uani 1 1 d .
H16 H 1.2170 0.7343 0.2177 0.052 Uiso 1 1 calc R
C17 C 1.1457(7) 0.6881(5) 0.4199(4) 0.0527(15) Uani 1 1 d .
H17 H 1.1925 0.6757 0.4774 0.063 Uiso 1 1 calc R
C21 C 0.9534(7) 0.7599(4) 0.5739(4) 0.0538(15) Uani 1 1 d .
H21 H 1.0332 0.8169 0.5701 0.065 Uiso 1 1 calc R
C26 C 0.7409(7) 0.4949(5) 0.4370(5) 0.0567(16) Uani 1 1 d .
C4 C 0.8637(6) 1.0253(4) -0.3981(4) 0.0465(14) Uani 1 1 d .
H4 H 0.9467 1.0576 -0.4262 0.056 Uiso 1 1 calc R
C6 C 0.5972(6) 0.9385(5) -0.4098(4) 0.0462(14) Uani 1 1 d .
H6 H 0.5003 0.9125 -0.4468 0.055 Uiso 1 1 calc R
C37 C 0.8159(7) 0.5254(4) -0.1645(4) 0.0487(14) Uani 1 1 d .
H37 H 0.8855 0.4949 -0.1900 0.058 Uiso 1 1 calc R
C34 C 0.5615(6) 0.5208(4) -0.1366(4) 0.0442(13) Uani 1 1 d .
C23 C 0.7630(7) 0.6775(5) 0.6596(4) 0.0548(15) Uani 1 1 d .
H23 H 0.7106 0.6780 0.7123 0.066 Uiso 1 1 calc R
C29 C 0.2742(6) 0.6706(5) -0.0034(4) 0.0508(16) Uani 1 1 d .
H29 H 0.1718 0.6370 -0.0025 0.061 Uiso 1 1 calc R
C28 C 0.3329(6) 0.7695(5) 0.0397(4) 0.0466(14) Uani 1 1 d .
H28 H 0.2715 0.8052 0.0683 0.056 Uiso 1 1 calc R
O9 O 0.4591(6) 0.3008(5) 0.6092(4) 0.0948(18) Uani 1 1 d .
H1W H 0.5519 0.2999 0.6213 0.114 Uiso 1 1 d R
H2W H 0.4443 0.2501 0.6372 0.114 Uiso 1 1 d R
O10 O 0.3464(14) 0.1278(7) 0.7052(8) 0.203(6) Uani 1 1 d D
H3W H 0.2952 0.1514 0.7443 0.243 Uiso 1 1 d R
H4W H 0.2939 0.1496 0.6720 0.25(9) Uiso 1 1 d RD
H7 H 0.796(10) 0.430(7) 0.345(7) 0.12(4) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Gd1 O3 74.44(11) 2_775 2_675
O1 Gd1 O2 126.89(11) 2_775 .
O3 Gd1 O2 89.59(12) 2_675 .
O1 Gd1 O4 77.34(11) 2_775 1_655
O3 Gd1 O4 136.00(11) 2_675 1_655
O2 Gd1 O4 81.11(12) . 1_655
O1 Gd1 O6 89.07(11) 2_775 .
O3 Gd1 O6 81.34(11) 2_675 .
O2 Gd1 O6 139.00(11) . .
O4 Gd1 O6 131.28(11) 1_655 .
O1 Gd1 O5 77.18(12) 2_775 .
O3 Gd1 O5 125.58(11) 2_675 .
O2 Gd1 O5 143.65(12) . .
O4 Gd1 O5 78.66(11) 1_655 .
O6 Gd1 O5 52.65(11) . .
O1 Gd1 N4 143.18(12) 2_775 .
O3 Gd1 N4 140.37(11) 2_675 .
O2 Gd1 N4 75.39(12) . .
O4 Gd1 N4 78.42(11) 1_655 .
O6 Gd1 N4 86.50(12) . .
O5 Gd1 N4 71.17(12) . .
O1 Gd1 N3 147.60(12) 2_775 .
O3 Gd1 N3 77.26(12) 2_675 .
O2 Gd1 N3 67.75(11) . .
O4 Gd1 N3 134.95(11) 1_655 .
O6 Gd1 N3 71.25(11) . .
O5 Gd1 N3 107.78(12) . .
N4 Gd1 N3 63.11(12) . .
O1 Gd1 O1 77.28(11) 2_775 .
O3 Gd1 O1 72.63(11) 2_675 .
O2 Gd1 O1 49.65(10) . .
O4 Gd1 O1 68.68(10) 1_655 .
O6 Gd1 O1 152.98(11) . .
O5 Gd1 O1 142.06(10) . .
N4 Gd1 O1 118.28(11) . .
N3 Gd1 O1 108.87(11) . .
O1 Gd1 Gd1 42.20(9) 2_775 2_775
O3 Gd1 Gd1 68.68(8) 2_675 2_775
O2 Gd1 Gd1 84.71(8) . 2_775
O4 Gd1 Gd1 67.69(8) 1_655 2_775
O6 Gd1 Gd1 127.15(8) . 2_775
O5 Gd1 Gd1 114.36(8) . 2_775
N4 Gd1 Gd1 142.93(9) . 2_775
N3 Gd1 Gd1 136.06(9) . 2_775
O1 Gd1 Gd1 35.07(6) . 2_775
C1 O2 Gd1 103.6(3) . .
C1 O1 Gd1 169.5(3) . 2_775
C1 O1 Gd1 85.1(3) . .
Gd1 O1 Gd1 102.73(11) 2_775 .
C14 O6 Gd1 93.1(3) . .
C14 O5 Gd1 92.2(3) . .
C13 O4 Gd1 138.7(3) . 1_455
C13 O3 Gd1 138.3(3) . 2_675
C26 O7 H7 109(8) . .
C27 N3 C31 118.0(4) . .
C27 N3 Gd1 122.1(3) . .
C31 N3 Gd1 119.9(3) . .
C38 N4 C35 117.7(4) . .
C38 N4 Gd1 121.9(3) . .
C35 N4 Gd1 120.4(3) . .
C6 C5 C4 119.2(5) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C24 C25 C20 118.7(5) . .
C24 C25 C26 115.4(5) . .
C20 C25 C26 125.9(5) . .
C23 C22 C21 119.4(6) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C33 C32 C30 121.7(5) . .
C33 C32 H32 119.2 . .
C30 C32 H32 119.2 . .
N3 C31 C30 121.7(5) . .
N3 C31 C35 118.2(4) . .
C30 C31 C35 120.1(5) . .
C3 C2 C7 119.7(4) . .
C3 C2 C1 117.9(4) . .
C7 C2 C1 121.5(4) . .
N4 C38 C37 123.8(5) . .
N4 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
C9 C8 C12 117.3(4) . .
C9 C8 C7 118.5(4) . .
C12 C8 C7 124.1(4) . .
C10 C11 C12 117.1(4) . .
C10 C11 C13 120.0(4) . .
C12 C11 C13 122.9(4) . .
C6 C7 C2 117.5(4) . .
C6 C7 C8 118.1(4) . .
C2 C7 C8 124.3(4) . .
O5 C14 O6 120.6(4) . .
O5 C14 C15 119.6(4) . .
O6 C14 C15 119.7(4) . .
O2 C1 O1 120.9(4) . .
O2 C1 C2 118.8(4) . .
O1 C1 C2 120.2(4) . .
C23 C24 C25 121.3(6) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C8 C12 C11 120.1(4) . .
C8 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
N4 C35 C34 122.4(5) . .
N4 C35 C31 118.3(4) . .
C34 C35 C31 119.3(4) . .
C15 C19 C18 119.5(5) . .
C15 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
O3 C13 O4 125.4(4) . .
O3 C13 C11 117.7(4) . .
O4 C13 C11 116.9(4) . .
N3 C27 C28 123.9(5) . .
N3 C27 H27 118.1 . .
C28 C27 H27 118.1 . .
C16 C15 C19 118.0(5) . .
C16 C15 C14 119.5(5) . .
C19 C15 C14 122.3(4) . .
C10 N1 C9 117.3(4) . .
C4 C3 C2 121.8(5) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C29 C30 C32 123.7(5) . .
C29 C30 C31 117.4(5) . .
C32 C30 C31 118.9(5) . .
C16 N2 C17 116.6(5) . .
C37 C36 C34 119.4(5) . .
C37 C36 H36 120.3 . .
C34 C36 H36 120.3 . .
N1 C9 C8 123.9(4) . .
N1 C9 H9 118.0 . .
C8 C9 H9 118.0 . .
N1 C10 C11 124.3(4) . .
N1 C10 H10 117.9 . .
C11 C10 H10 117.9 . .
C32 C33 C34 120.4(5) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C21 C20 C25 118.4(5) . .
C21 C20 C18 117.4(5) . .
C25 C20 C18 124.2(5) . .
C17 C18 C19 117.5(5) . .
C17 C18 C20 120.8(5) . .
C19 C18 C20 121.4(5) . .
N2 C16 C15 123.9(5) . .
N2 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
N2 C17 C18 124.4(5) . .
N2 C17 H17 117.8 . .
C18 C17 H17 117.8 . .
C22 C21 C20 122.2(6) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
O8 C26 O7 122.2(6) . .
O8 C26 C25 120.4(6) . .
O7 C26 C25 116.8(5) . .
C3 C4 C5 119.4(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C5 C6 C7 122.4(5) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C36 C37 C38 119.1(5) . .
C36 C37 H37 120.5 . .
C38 C37 H37 120.5 . .
C36 C34 C35 117.6(5) . .
C36 C34 C33 122.7(5) . .
C35 C34 C33 119.6(5) . .
C22 C23 C24 120.0(6) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C28 C29 C30 120.8(5) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C29 C28 C27 118.0(5) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
H1W O9 H2W 82.2 . .
H3W O10 H4W 77.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.358(3) 2_775
Gd1 O3 2.378(3) 2_675
Gd1 O2 2.385(3) .
Gd1 O4 2.402(3) 1_655
Gd1 O6 2.455(3) .
Gd1 O5 2.480(3) .
Gd1 N4 2.575(4) .
Gd1 N3 2.597(4) .
Gd1 O1 2.756(4) .
Gd1 Gd1 4.0024(10) 2_775
O2 C1 1.240(5) .
O1 C1 1.272(5) .
O1 Gd1 2.358(3) 2_775
O6 C14 1.264(5) .
O5 C14 1.256(6) .
O4 C13 1.270(5) .
O4 Gd1 2.402(3) 1_455
O3 C13 1.248(5) .
O3 Gd1 2.378(3) 2_675
O8 C26 1.232(7) .
O7 C26 1.288(8) .
O7 H7 0.73(9) .
N3 C27 1.314(6) .
N3 C31 1.357(6) .
N4 C38 1.318(6) .
N4 C35 1.361(6) .
C5 C6 1.376(7) .
C5 C4 1.391(8) .
C5 H5 0.9300 .
C25 C24 1.390(8) .
C25 C20 1.395(7) .
C25 C26 1.485(8) .
C22 C23 1.360(9) .
C22 C21 1.372(8) .
C22 H22 0.9300 .
C32 C33 1.355(9) .
C32 C30 1.411(8) .
C32 H32 0.9300 .
C31 C30 1.416(6) .
C31 C35 1.420(7) .
C2 C3 1.379(6) .
C2 C7 1.411(6) .
C2 C1 1.499(6) .
C38 C37 1.393(7) .
C38 H38 0.9300 .
C8 C9 1.386(7) .
C8 C12 1.389(6) .
C8 C7 1.494(6) .
C11 C10 1.384(6) .
C11 C12 1.391(6) .
C11 C13 1.510(6) .
C7 C6 1.382(7) .
C14 C15 1.493(7) .
C24 C23 1.365(9) .
C24 H24 0.9300 .
C12 H12 0.9300 .
C35 C34 1.407(7) .
C19 C15 1.382(7) .
C19 C18 1.383(7) .
C19 H19 0.9300 .
C27 C28 1.399(7) .
C27 H27 0.9300 .
C15 C16 1.379(7) .
N1 C10 1.330(6) .
N1 C9 1.335(6) .
C3 C4 1.363(7) .
C3 H3 0.9300 .
C30 C29 1.386(8) .
N2 C16 1.332(7) .
N2 C17 1.333(7) .
C36 C37 1.360(8) .
C36 C34 1.407(8) .
C36 H36 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C33 C34 1.428(8) .
C33 H33 0.9300 .
C20 C21 1.373(7) .
C20 C18 1.503(7) .
C18 C17 1.379(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 H21 0.9300 .
C4 H4 0.9300 .
C6 H6 0.9300 .
C37 H37 0.9300 .
C23 H23 0.9300 .
C29 C28 1.351(8) .
C29 H29 0.9300 .
C28 H28 0.9300 .
O9 H1W 0.8495 .
O9 H2W 0.8304 .
O10 H3W 0.8502 .
O10 H4W 0.7739 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H3W O6 0.85 2.07 2.925(8) 179.2 2_666
O9 H2W O10 0.83 2.09 2.893(10) 164.2 .
O9 H1W N2 0.85 2.01 2.859(7) 179.2 2_766
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
O1 Gd1 O2 C1 2.4(4) 2_775 .
O3 Gd1 O2 C1 72.4(3) 2_675 .
O4 Gd1 O2 C1 -64.4(3) 1_655 .
O6 Gd1 O2 C1 148.7(3) . .
O5 Gd1 O2 C1 -121.1(3) . .
N4 Gd1 O2 C1 -144.6(3) . .
N3 Gd1 O2 C1 148.8(3) . .
O1 Gd1 O2 C1 5.1(3) . .
Gd1 Gd1 O2 C1 3.8(3) 2_775 .
O1 Gd1 O1 C1 172.9(3) 2_775 .
O3 Gd1 O1 C1 -109.7(3) 2_675 .
O2 Gd1 O1 C1 -4.9(2) . .
O4 Gd1 O1 C1 91.7(3) 1_655 .
O6 Gd1 O1 C1 -125.8(3) . .
O5 Gd1 O1 C1 124.1(3) . .
N4 Gd1 O1 C1 28.7(3) . .
N3 Gd1 O1 C1 -40.3(3) . .
Gd1 Gd1 O1 C1 172.9(3) 2_775 .
O1 Gd1 O1 Gd1 0.0 2_775 2_775
O3 Gd1 O1 Gd1 77.44(12) 2_675 2_775
O2 Gd1 O1 Gd1 -177.73(19) . 2_775
O4 Gd1 O1 Gd1 -81.19(13) 1_655 2_775
O6 Gd1 O1 Gd1 61.3(2) . 2_775
O5 Gd1 O1 Gd1 -48.7(2) . 2_775
N4 Gd1 O1 Gd1 -144.14(12) . 2_775
N3 Gd1 O1 Gd1 146.89(12) . 2_775
O1 Gd1 O6 C14 -68.0(3) 2_775 .
O3 Gd1 O6 C14 -142.4(3) 2_675 .
O2 Gd1 O6 C14 138.4(3) . .
O4 Gd1 O6 C14 4.2(3) 1_655 .
O5 Gd1 O6 C14 6.6(2) . .
N4 Gd1 O6 C14 75.5(3) . .
N3 Gd1 O6 C14 138.2(3) . .
O1 Gd1 O6 C14 -126.8(3) . .
Gd1 Gd1 O6 C14 -87.6(3) 2_775 .
O1 Gd1 O5 C14 92.2(3) 2_775 .
O3 Gd1 O5 C14 32.2(3) 2_675 .
O2 Gd1 O5 C14 -131.0(3) . .
O4 Gd1 O5 C14 171.6(3) 1_655 .
O6 Gd1 O5 C14 -6.6(2) . .
N4 Gd1 O5 C14 -106.9(3) . .
N3 Gd1 O5 C14 -54.6(3) . .
O1 Gd1 O5 C14 140.9(2) . .
Gd1 Gd1 O5 C14 112.6(2) 2_775 .
O1 Gd1 N3 C27 28.9(5) 2_775 .
O3 Gd1 N3 C27 -0.7(4) 2_675 .
O2 Gd1 N3 C27 -95.6(4) . .
O4 Gd1 N3 C27 -145.5(4) 1_655 .
O6 Gd1 N3 C27 84.3(4) . .
O5 Gd1 N3 C27 122.9(4) . .
N4 Gd1 N3 C27 -179.9(4) . .
O1 Gd1 N3 C27 -67.1(4) . .
Gd1 Gd1 N3 C27 -40.2(4) 2_775 .
O1 Gd1 N3 C31 -151.9(3) 2_775 .
O3 Gd1 N3 C31 178.5(4) 2_675 .
O2 Gd1 N3 C31 83.6(3) . .
O4 Gd1 N3 C31 33.8(4) 1_655 .
O6 Gd1 N3 C31 -96.4(3) . .
O5 Gd1 N3 C31 -57.9(4) . .
N4 Gd1 N3 C31 -0.7(3) . .
O1 Gd1 N3 C31 112.1(3) . .
Gd1 Gd1 N3 C31 139.0(3) 2_775 .
O1 Gd1 N4 C38 -24.5(5) 2_775 .
O3 Gd1 N4 C38 179.9(3) 2_675 .
O2 Gd1 N4 C38 108.9(4) . .
O4 Gd1 N4 C38 25.2(4) 1_655 .
O6 Gd1 N4 C38 -108.2(4) . .
O5 Gd1 N4 C38 -56.6(4) . .
N3 Gd1 N4 C38 -178.9(4) . .
O1 Gd1 N4 C38 83.1(4) . .
Gd1 Gd1 N4 C38 49.1(4) 2_775 .
O1 Gd1 N4 C35 156.6(3) 2_775 .
O3 Gd1 N4 C35 0.9(4) 2_675 .
O2 Gd1 N4 C35 -70.1(3) . .
O4 Gd1 N4 C35 -153.8(4) 1_655 .
O6 Gd1 N4 C35 72.8(3) . .
O5 Gd1 N4 C35 124.4(4) . .
N3 Gd1 N4 C35 2.1(3) . .
O1 Gd1 N4 C35 -95.9(3) . .
Gd1 Gd1 N4 C35 -129.8(3) 2_775 .
C27 N3 C31 C30 -2.2(7) . .
Gd1 N3 C31 C30 178.5(3) . .
C27 N3 C31 C35 178.6(4) . .
Gd1 N3 C31 C35 -0.6(6) . .
C35 N4 C38 C37 2.0(8) . .
Gd1 N4 C38 C37 -177.0(4) . .
C3 C2 C7 C6 0.3(7) . .
C1 C2 C7 C6 -168.9(5) . .
C3 C2 C7 C8 177.9(4) . .
C1 C2 C7 C8 8.7(7) . .
C9 C8 C7 C6 67.7(6) . .
C12 C8 C7 C6 -108.0(6) . .
C9 C8 C7 C2 -109.9(5) . .
C12 C8 C7 C2 74.4(6) . .
Gd1 O5 C14 O6 11.9(4) . .
Gd1 O5 C14 C15 -166.4(4) . .
Gd1 O6 C14 O5 -12.1(4) . .
Gd1 O6 C14 C15 166.2(3) . .
Gd1 O2 C1 O1 -9.9(5) . .
Gd1 O2 C1 C2 165.8(3) . .
Gd1 O1 C1 O2 146.8(15) 2_775 .
Gd1 O1 C1 O2 8.4(4) . .
Gd1 O1 C1 C2 -29(2) 2_775 .
Gd1 O1 C1 C2 -167.3(4) . .
C3 C2 C1 O2 -139.1(5) . .
C7 C2 C1 O2 30.2(7) . .
C3 C2 C1 O1 36.6(6) . .
C7 C2 C1 O1 -154.1(4) . .
C20 C25 C24 C23 -0.4(9) . .
C26 C25 C24 C23 178.3(6) . .
C9 C8 C12 C11 1.2(7) . .
C7 C8 C12 C11 176.9(4) . .
C10 C11 C12 C8 -0.8(7) . .
C13 C11 C12 C8 179.8(4) . .
C38 N4 C35 C34 -1.1(7) . .
Gd1 N4 C35 C34 177.9(4) . .
C38 N4 C35 C31 177.7(4) . .
Gd1 N4 C35 C31 -3.3(6) . .
N3 C31 C35 N4 2.6(7) . .
C30 C31 C35 N4 -176.6(4) . .
N3 C31 C35 C34 -178.6(4) . .
C30 C31 C35 C34 2.2(7) . .
Gd1 O3 C13 O4 -10.2(8) 2_675 .
Gd1 O3 C13 C11 169.9(3) 2_675 .
Gd1 O4 C13 O3 -4.4(8) 1_455 .
Gd1 O4 C13 C11 175.4(3) 1_455 .
C10 C11 C13 O3 -176.3(4) . .
C12 C11 C13 O3 3.1(7) . .
C10 C11 C13 O4 3.8(7) . .
C12 C11 C13 O4 -176.8(4) . .
C31 N3 C27 C28 3.4(8) . .
Gd1 N3 C27 C28 -177.4(4) . .
C18 C19 C15 C16 0.5(7) . .
C18 C19 C15 C14 -174.2(4) . .
O5 C14 C15 C16 18.2(7) . .
O6 C14 C15 C16 -160.1(5) . .
O5 C14 C15 C19 -167.1(4) . .
O6 C14 C15 C19 14.6(7) . .
C7 C2 C3 C4 -0.3(7) . .
C1 C2 C3 C4 169.2(5) . .
C33 C32 C30 C29 -179.9(6) . .
C33 C32 C30 C31 -0.6(9) . .
N3 C31 C30 C29 -1.0(7) . .
C35 C31 C30 C29 178.1(5) . .
N3 C31 C30 C32 179.7(5) . .
C35 C31 C30 C32 -1.2(8) . .
C10 N1 C9 C8 -0.4(8) . .
C12 C8 C9 N1 -0.6(7) . .
C7 C8 C9 N1 -176.6(4) . .
C9 N1 C10 C11 0.9(8) . .
C12 C11 C10 N1 -0.3(8) . .
C13 C11 C10 N1 179.2(5) . .
C30 C32 C33 C34 1.4(10) . .
C24 C25 C20 C21 2.1(8) . .
C26 C25 C20 C21 -176.5(6) . .
C24 C25 C20 C18 -176.4(5) . .
C26 C25 C20 C18 5.1(9) . .
C15 C19 C18 C17 0.4(7) . .
C15 C19 C18 C20 174.5(5) . .
C21 C20 C18 C17 71.4(7) . .
C25 C20 C18 C17 -110.1(6) . .
C21 C20 C18 C19 -102.4(6) . .
C25 C20 C18 C19 76.0(7) . .
C17 N2 C16 C15 0.0(9) . .
C19 C15 C16 N2 -0.7(8) . .
C14 C15 C16 N2 174.2(5) . .
C16 N2 C17 C18 1.0(9) . .
C19 C18 C17 N2 -1.2(9) . .
C20 C18 C17 N2 -175.3(5) . .
C23 C22 C21 C20 -0.6(9) . .
C25 C20 C21 C22 -1.6(9) . .
C18 C20 C21 C22 176.9(5) . .
C24 C25 C26 O8 6.6(9) . .
C20 C25 C26 O8 -174.9(6) . .
C24 C25 C26 O7 -164.7(6) . .
C20 C25 C26 O7 13.9(9) . .
C2 C3 C4 C5 -0.7(8) . .
C6 C5 C4 C3 1.9(9) . .
C4 C5 C6 C7 -2.0(9) . .
C2 C7 C6 C5 0.9(8) . .
C8 C7 C6 C5 -176.8(5) . .
C34 C36 C37 C38 -1.0(9) . .
N4 C38 C37 C36 -0.9(9) . .
C37 C36 C34 C35 1.8(8) . .
C37 C36 C34 C33 -176.2(6) . .
N4 C35 C34 C36 -0.7(8) . .
C31 C35 C34 C36 -179.5(5) . .
N4 C35 C34 C33 177.3(5) . .
C31 C35 C34 C33 -1.4(8) . .
C32 C33 C34 C36 177.6(6) . .
C32 C33 C34 C35 -0.3(9) . .
C21 C22 C23 C24 2.3(9) . .
C25 C24 C23 C22 -1.9(9) . .
C32 C30 C29 C28 -177.4(6) . .
C31 C30 C29 C28 3.3(8) . .
C30 C29 C28 C27 -2.3(8) . .
N3 C27 C28 C29 -1.2(9) . .
