#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/37/2213744.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213744
loop_
_publ_author_name
'Yan-Ling Guo'
'Ya-Wen Wang'
'Wei Dou'
'Wei-Sheng Liu'
'Da-Qi Wang'
_publ_section_title
(N-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-N-ethylacetamide-κ⁴O)(2,4,6-trinitrophenolato-κO)bis(2,4,6-trinitrophenolato-κ²O,O')gadolinium(III)
_journal_coeditor_code           DN2162
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1619
_journal_page_last               m1620
_journal_paper_doi               10.1107/S160053680702137X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Gd (C6 H2 N3 O7)3 (C32 H32 N2 O4)]'
_chemical_formula_moiety         'C50 H38 Gd N11 O25'
_chemical_formula_sum            'C50 H38 Gd N11 O25'
_chemical_formula_weight         1350.16
_chemical_name_systematic
; (N-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-
N-ethylacetamide-κ⁴O)(2,4,6-trinitrophenolato-κO)
bis(2,4,6-trinitrophenolato-κ²O,O')gadolinium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.125(2)
_cell_length_b                   16.7778(18)
_cell_length_c                   16.6491(18)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.294
_cell_measurement_theta_min      2.206
_cell_volume                     5428.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28190
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.7006
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0361
_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)+(0.0225P)²+8.0112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6585
_reflns_number_total             9559
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2162.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5428.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213744
_cod_database_fobs_code          2213744
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Gd Gd 0.749509(11) 0.628330(12) 0.769967(14) 0.03694(8) Uani d . 1
N N1 0.9530(2) 0.7437(2) 0.8655(3) 0.0527(11) Uani d . 1
N N2 0.5485(2) 0.7472(3) 0.6819(3) 0.0604(12) Uani d . 1
N N3 0.6661(2) 0.4428(3) 0.7896(3) 0.0558(11) Uani d . 1
N N4 0.7446(4) 0.1794(3) 0.7376(3) 0.0817(17) Uani d . 1
N N5 0.8962(2) 0.4044(3) 0.7360(3) 0.0580(11) Uani d . 1
N N6 0.8047(2) 0.5775(2) 0.5830(3) 0.0526(11) Uani d . 1
N N7 0.7101(3) 0.3392(3) 0.4317(3) 0.0794(15) Uani d . 1
N N8 0.5725(2) 0.4815(3) 0.5851(3) 0.0649(13) Uani d . 1
N N9 0.9043(3) 0.5088(3) 0.9422(3) 0.0657(13) Uani d . 1
N N10 0.7864(4) 0.3033(3) 1.0554(3) 0.0798(16) Uani d . 1
N N11 0.6777(3) 0.5639(3) 0.9963(4) 0.0712(14) Uani d . 1
O O1 0.85746(15) 0.68313(18) 0.7941(2) 0.0476(8) Uani d . 1
O O2 0.77451(14) 0.75760(16) 0.85945(19) 0.0421(8) Uani d . 1
O O3 0.64424(14) 0.69007(17) 0.75993(19) 0.0411(7) Uani d . 1
O O4 0.72718(14) 0.75474(16) 0.68295(18) 0.0398(7) Uani d . 1
O O5 0.79637(15) 0.50497(16) 0.7700(2) 0.0456(8) Uani d . 1
O O6 0.66987(17) 0.51556(19) 0.7911(2) 0.0602(10) Uani d . 1
O O7 0.6175(2) 0.4090(2) 0.8044(3) 0.1057(17) Uani d . 1
O O8 0.6861(3) 0.1556(2) 0.7312(3) 0.1065(17) Uani d . 1
O O9 0.7935(3) 0.1368(2) 0.7345(3) 0.1079(17) Uani d . 1
O O10 0.9479(2) 0.3659(2) 0.7687(3) 0.0836(12) Uani d . 1
O O11 0.8964(2) 0.4630(2) 0.6944(3) 0.0776(12) Uani d . 1
O O12 0.68209(16) 0.58803(18) 0.6408(2) 0.0524(9) Uani d . 1
O O13 0.81129(17) 0.62156(19) 0.6441(2) 0.0576(9) Uani d . 1
O O14 0.8431(2) 0.5811(2) 0.5371(3) 0.0747(11) Uani d . 1
O O15 0.7645(3) 0.3316(3) 0.4143(3) 0.1159(19) Uani d . 1
O O16 0.6607(3) 0.2947(3) 0.4072(3) 0.0965(15) Uani d . 1
O O17 0.5489(2) 0.4223(3) 0.6085(3) 0.1105(17) Uani d . 1
O O18 0.5445(2) 0.5463(3) 0.5762(3) 0.0924(14) Uani d . 1
O O19 0.78189(17) 0.60133(18) 0.9109(2) 0.0557(9) Uani d . 1
O O20 0.9221(2) 0.5779(3) 0.9556(3) 0.0882(13) Uani d . 1
O O21 0.9358(2) 0.4588(3) 0.9138(3) 0.0891(13) Uani d . 1
O O22 0.8388(3) 0.2635(3) 1.0675(3) 0.1086(17) Uani d . 1
O O23 0.7321(3) 0.2800(2) 1.0683(3) 0.0938(14) Uani d . 1
O O24 0.6489(2) 0.5496(3) 1.0510(3) 0.0947(15) Uani d . 1
O O25 0.6636(3) 0.6196(3) 0.9512(4) 0.135(2) Uani d . 1
C C1 0.7289(2) 0.8213(3) 0.8567(3) 0.0438(12) Uani d . 1
C C2 0.6850(3) 0.8186(3) 0.9071(3) 0.0571(14) Uani d . 1
H H2 0.6882 0.7775 0.9455 0.069 Uiso calc R 1
C C3 0.6358(3) 0.8777(4) 0.9003(4) 0.0713(17) Uani d . 1
H H3 0.6048 0.8759 0.9330 0.086 Uiso calc R 1
C C4 0.6330(3) 0.9391(4) 0.8450(4) 0.081(2) Uani d . 1
H H4 0.6005 0.9792 0.8413 0.097 Uiso calc R 1
C C5 0.6779(3) 0.9420(3) 0.7950(4) 0.0713(17) Uani d . 1
H H5 0.6759 0.9845 0.7587 0.086 Uiso calc R 1
C C6 0.7264(2) 0.8814(3) 0.7984(3) 0.0495(12) Uani d . 1
C C7 0.7730(2) 0.8811(3) 0.7422(3) 0.0495(12) Uani d . 1
C C8 0.8195(3) 0.9428(3) 0.7435(4) 0.0711(17) Uani d . 1
H H8 0.8203 0.9863 0.7784 0.085 Uiso calc R 1
C C9 0.8642(3) 0.9402(4) 0.6938(5) 0.083(2) Uani d . 1
H H9 0.8956 0.9814 0.6963 0.099 Uiso calc R 1
C C10 0.8633(3) 0.8781(3) 0.6406(4) 0.0692(16) Uani d . 1
H H10 0.8940 0.8769 0.6074 0.083 Uiso calc R 1
C C11 0.8165(2) 0.8170(3) 0.6364(3) 0.0546(13) Uani d . 1
H H11 0.8153 0.7745 0.6001 0.066 Uiso calc R 1
C C12 0.7720(2) 0.8196(3) 0.6860(3) 0.0421(11) Uani d . 1
C C13 0.8865(2) 0.7291(3) 0.8501(3) 0.0404(11) Uani d . 1
C C14 0.8455(2) 0.7713(3) 0.9012(3) 0.0466(12) Uani d . 1
H H14A 0.8562 0.7498 0.9572 0.056 Uiso calc R 1
H H14B 0.8556 0.8279 0.9043 0.056 Uiso calc R 1
C C15 0.9900(2) 0.7912(3) 0.9347(3) 0.0534(13) Uani d . 1
C C16 1.0082(3) 0.7587(4) 1.0134(4) 0.0774(18) Uani d . 1
H H16 0.9959 0.7067 1.0226 0.093 Uiso calc R 1
C C17 1.0449(4) 0.8047(6) 1.0778(5) 0.112(3) Uani d . 1
H H17 1.0572 0.7841 1.1314 0.135 Uiso calc R 1
C C18 1.0633(4) 0.8798(6) 1.0638(6) 0.114(3) Uani d . 1
H H18 1.0885 0.9100 1.1081 0.137 Uiso calc R 1
C C19 1.0456(3) 0.9123(4) 0.9861(6) 0.093(2) Uani d . 1
H H19 1.0586 0.9641 0.9774 0.112 Uiso calc R 1
C C20 1.0086(3) 0.8675(3) 0.9206(4) 0.0669(15) Uani d . 1
H H20 0.9962 0.8887 0.8672 0.080 Uiso calc R 1
C C21 0.9901(3) 0.7119(4) 0.8036(5) 0.093(2) Uani d . 1
H H21A 0.9609 0.7192 0.7478 0.111 Uiso calc R 1
H H21B 1.0317 0.7427 0.8083 0.111 Uiso calc R 1
C C22 1.0076(4) 0.6313(4) 0.8152(5) 0.115(3) Uani d . 1
H H22A 1.0355 0.6233 0.8709 0.173 Uiso calc R 1
H H22B 1.0329 0.6155 0.7763 0.173 Uiso calc R 1
H H22C 0.9665 0.5999 0.8065 0.173 Uiso calc R 1
C C23 0.6152(2) 0.7319(3) 0.6994(3) 0.0406(11) Uani d . 1
C C24 0.6557(2) 0.7696(3) 0.6443(3) 0.0429(11) Uani d . 1
H H24A 0.6426 0.7462 0.5892 0.052 Uiso calc R 1
H H24B 0.6469 0.8265 0.6394 0.052 Uiso calc R 1
C C25 0.5145(2) 0.7904(3) 0.6082(4) 0.0600(15) Uani d . 1
C C26 0.4971(3) 0.7523(4) 0.5331(4) 0.0774(18) Uani d . 1
H H26 0.5078 0.6988 0.5295 0.093 Uiso calc R 1
C C27 0.4633(3) 0.7942(5) 0.4619(5) 0.097(2) Uani d . 1
H H27 0.4509 0.7688 0.4105 0.117 Uiso calc R 1
C C28 0.4486(3) 0.8726(6) 0.4686(5) 0.102(3) Uani d . 1
H H28 0.4264 0.9009 0.4212 0.122 Uiso calc R 1
C C29 0.4658(3) 0.9104(4) 0.5432(5) 0.096(2) Uani d . 1
H H29 0.4549 0.9639 0.5466 0.115 Uiso calc R 1
C C30 0.4995(3) 0.8692(4) 0.6143(4) 0.0760(17) Uani d . 1
H H30 0.5118 0.8950 0.6655 0.091 Uiso calc R 1
C C31 0.5076(3) 0.7199(4) 0.7423(4) 0.0829(19) Uani d . 1
H H31A 0.5353 0.7265 0.7991 0.100 Uiso calc R 1
H H31B 0.4666 0.7525 0.7351 0.100 Uiso calc R 1
C C32 0.4882(4) 0.6369(5) 0.7274(5) 0.113(3) Uani d . 1
H H32A 0.4636 0.6299 0.6702 0.169 Uiso calc R 1
H H32B 0.4592 0.6215 0.7624 0.169 Uiso calc R 1
H H32C 0.5288 0.6043 0.7398 0.169 Uiso calc R 1
C C33 0.7823(2) 0.4308(3) 0.7624(3) 0.0403(11) Uani d . 1
C C34 0.7199(2) 0.3955(3) 0.7704(3) 0.0435(11) Uani d . 1
C C35 0.7077(3) 0.3137(3) 0.7636(3) 0.0553(13) Uani d . 1
H H35 0.6665 0.2925 0.7694 0.066 Uiso calc R 1
C C36 0.7573(3) 0.2654(3) 0.7482(3) 0.0585(15) Uani d . 1
C C37 0.8195(3) 0.2949(3) 0.7425(3) 0.0569(14) Uani d . 1
H H37 0.8536 0.2605 0.7351 0.068 Uiso calc R 1
C C38 0.8307(2) 0.3745(3) 0.7477(3) 0.0446(11) Uani d . 1
C C39 0.6896(2) 0.5324(3) 0.5928(3) 0.0420(11) Uani d . 1
C C40 0.7487(2) 0.5201(3) 0.5628(3) 0.0422(11) Uani d . 1
C C41 0.7559(3) 0.4577(3) 0.5115(3) 0.0529(13) Uani d . 1
H H41 0.7957 0.4524 0.4936 0.063 Uiso calc R 1
C C42 0.7036(3) 0.4038(3) 0.4877(3) 0.0548(14) Uani d . 1
C C43 0.6442(3) 0.4111(3) 0.5133(3) 0.0537(13) Uani d . 1
H H43 0.6092 0.3736 0.4974 0.064 Uiso calc R 1
C C44 0.6373(2) 0.4742(3) 0.5623(3) 0.0463(12) Uani d . 1
C C45 0.7854(3) 0.5374(3) 0.9522(3) 0.0495(13) Uani d . 1
C C46 0.8420(3) 0.4827(3) 0.9640(3) 0.0503(13) Uani d . 1
C C47 0.8420(3) 0.4077(3) 0.9951(3) 0.0576(14) Uani d . 1
H H47 0.8786 0.3733 0.9974 0.069 Uiso calc R 1
C C48 0.7870(3) 0.3842(3) 1.0228(3) 0.0586(14) Uani d . 1
C C49 0.7337(3) 0.4356(3) 1.0239(3) 0.0597(14) Uani d . 1
H H49 0.6985 0.4200 1.0472 0.072 Uiso calc R 1
C C50 0.7336(3) 0.5102(3) 0.9904(3) 0.0539(13) Uani d . 1
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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O5 Gd O1 89.48(10) ?
O5 Gd O19 79.26(11) ?
O1 Gd O19 84.06(12) ?
O5 Gd O3 140.85(10) ?
O1 Gd O3 129.59(10) ?
O19 Gd O3 99.89(11) ?
O5 Gd O12 82.99(11) ?
O1 Gd O12 125.18(12) ?
O19 Gd O12 145.59(12) ?
O3 Gd O12 76.19(11) ?
O5 Gd O4 140.48(10) ?
O1 Gd O4 77.57(10) y
O19 Gd O4 134.73(10) ?
O3 Gd O4 64.17(10) y
O12 Gd O4 74.99(10) ?
O5 Gd O6 66.55(11) ?
O1 Gd O6 150.32(11) ?
O19 Gd O6 74.79(12) ?
O3 Gd O6 75.41(10) ?
O12 Gd O6 71.14(12) ?
O4 Gd O6 132.07(10) ?
O5 Gd O2 137.64(10) ?
O1 Gd O2 62.18(10) y
O19 Gd O2 67.72(10) ?
O3 Gd O2 72.98(9) y
O12 Gd O2 138.64(10) ?
O4 Gd O2 67.09(9) y
O6 Gd O2 124.83(10) ?
O5 Gd O13 71.81(11) ?
O1 Gd O13 63.09(10) ?
O19 Gd O13 135.55(11) ?
O3 Gd O13 123.85(10) ?
O12 Gd O13 62.99(11) ?
O4 Gd O13 69.02(10) ?
O6 Gd O13 120.36(10) ?
O2 Gd O13 114.77(10) ?
C13 N1 C15 123.1(4) ?
C13 N1 C21 117.1(4) ?
C15 N1 C21 119.7(4) ?
C23 N2 C25 121.2(4) ?
C23 N2 C31 119.1(4) ?
C25 N2 C31 119.7(4) ?
O7 N3 O6 120.9(5) ?
O7 N3 C34 118.6(4) ?
O6 N3 C34 120.5(4) ?
O8 N4 O9 124.7(5) ?
O8 N4 C36 117.8(6) ?
O9 N4 C36 117.5(6) ?
O11 N5 O10 123.9(5) ?
O11 N5 C38 119.4(4) ?
O10 N5 C38 116.7(5) ?
O14 N6 O13 122.4(5) ?
O14 N6 C40 117.8(5) ?
O13 N6 C40 119.8(4) ?
O15 N7 O16 124.3(5) ?
O15 N7 C42 117.8(5) ?
O16 N7 C42 117.9(6) ?
O17 N8 O18 124.4(6) ?
O17 N8 C44 118.1(5) ?
O18 N8 C44 117.5(5) ?
O20 N9 O21 124.6(6) ?
O20 N9 C46 118.1(5) ?
O21 N9 C46 117.3(5) ?
O22 N10 O23 124.4(6) ?
O22 N10 C48 118.6(6) ?
O23 N10 C48 117.0(6) ?
O25 N11 O24 123.0(6) ?
O25 N11 C50 120.3(6) ?
O24 N11 C50 116.7(5) ?
C13 O1 Gd 128.6(3) ?
C1 O2 C14 117.0(3) ?
C1 O2 Gd 126.1(2) ?
C14 O2 Gd 115.5(2) ?
C23 O3 Gd 122.6(3) ?
C12 O4 C24 116.1(3) ?
C12 O4 Gd 127.5(2) ?
C24 O4 Gd 114.1(2) ?
C33 O5 Gd 143.8(3) ?
N3 O6 Gd 140.6(3) ?
C39 O12 Gd 131.5(3) ?
N6 O13 Gd 133.7(3) ?
C45 O19 Gd 132.8(3) ?
C2 C1 C6 122.7(4) ?
C2 C1 O2 118.4(4) ?
C6 C1 O2 118.7(4) ?
C1 C2 C3 119.1(6) ?
C1 C2 H2 120.5 ?
C3 C2 H2 120.5 ?
C4 C3 C2 119.8(6) ?
C4 C3 H3 120.1 ?
C2 C3 H3 120.1 ?
C3 C4 C5 120.8(6) ?
C3 C4 H4 119.6 ?
C5 C4 H4 119.6 ?
C4 C5 C6 120.6(6) ?
C4 C5 H5 119.7 ?
C6 C5 H5 119.7 ?
C1 C6 C5 116.9(5) ?
C1 C6 C7 121.5(4) ?
C5 C6 C7 121.6(5) ?
C12 C7 C8 117.1(5) ?
C12 C7 C6 121.6(4) ?
C8 C7 C6 121.3(5) ?
C9 C8 C7 120.7(6) ?
C9 C8 H8 119.7 ?
C7 C8 H8 119.7 ?
C10 C9 C8 121.0(5) ?
C10 C9 H9 119.5 ?
C8 C9 H9 119.5 ?
C9 C10 C11 119.7(6) ?
C9 C10 H10 120.2 ?
C11 C10 H10 120.2 ?
C12 C11 C10 119.4(5) ?
C12 C11 H11 120.3 ?
C10 C11 H11 120.3 ?
C11 C12 C7 122.1(4) ?
C11 C12 O4 117.9(4) ?
C7 C12 O4 119.8(4) ?
O1 C13 N1 121.4(4) ?
O1 C13 C14 119.9(4) ?
N1 C13 C14 118.7(4) ?
O2 C14 C13 105.9(3) ?
O2 C14 H14A 110.6 ?
C13 C14 H14A 110.6 ?
O2 C14 H14B 110.6 ?
C13 C14 H14B 110.6 ?
H14A C14 H14B 108.7 ?
C20 C15 C16 121.0(5) ?
C20 C15 N1 119.2(5) ?
C16 C15 N1 119.7(5) ?
C17 C16 C15 118.4(6) ?
C17 C16 H16 120.8 ?
C15 C16 H16 120.8 ?
C18 C17 C16 120.5(8) ?
C18 C17 H17 119.8 ?
C16 C17 H17 119.8 ?
C17 C18 C19 121.4(7) ?
C17 C18 H18 119.3 ?
C19 C18 H18 119.3 ?
C18 C19 C20 119.2(7) ?
C18 C19 H19 120.4 ?
C20 C19 H19 120.4 ?
C15 C20 C19 119.5(6) ?
C15 C20 H20 120.3 ?
C19 C20 H20 120.3 ?
C22 C21 N1 113.4(6) ?
C22 C21 H21A 108.9 ?
N1 C21 H21A 108.9 ?
C22 C21 H21B 108.9 ?
N1 C21 H21B 108.9 ?
H21A C21 H21B 107.7 ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
O3 C23 N2 121.7(4) ?
O3 C23 C24 120.8(4) ?
N2 C23 C24 117.4(4) ?
O4 C24 C23 106.9(3) ?
O4 C24 H24A 110.3 ?
C23 C24 H24A 110.3 ?
O4 C24 H24B 110.3 ?
C23 C24 H24B 110.3 ?
H24A C24 H24B 108.6 ?
C26 C25 C30 120.8(6) ?
C26 C25 N2 119.9(5) ?
C30 C25 N2 119.3(6) ?
C25 C26 C27 119.7(7) ?
C25 C26 H26 120.1 ?
C27 C26 H26 120.1 ?
C28 C27 C26 119.1(7) ?
C28 C27 H27 120.5 ?
C26 C27 H27 120.5 ?
C29 C28 C27 121.2(7) ?
C29 C28 H28 119.4 ?
C27 C28 H28 119.4 ?
C28 C29 C30 120.1(7) ?
C28 C29 H29 120.0 ?
C30 C29 H29 120.0 ?
C25 C30 C29 119.2(7) ?
C25 C30 H30 120.4 ?
C29 C30 H30 120.4 ?
C32 C31 N2 110.0(6) ?
C32 C31 H31A 109.7 ?
N2 C31 H31A 109.7 ?
C32 C31 H31B 109.7 ?
N2 C31 H31B 109.7 ?
H31A C31 H31B 108.2 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
O5 C33 C38 121.3(4) ?
O5 C33 C34 125.1(4) ?
C38 C33 C34 113.5(4) ?
C35 C34 C33 122.9(4) ?
C35 C34 N3 115.7(4) ?
C33 C34 N3 121.4(4) ?
C36 C35 C34 118.6(5) ?
C36 C35 H35 120.7 ?
C34 C35 H35 120.7 ?
C35 C36 C37 121.7(5) ?
C35 C36 N4 119.6(6) ?
C37 C36 N4 118.7(5) ?
C38 C37 C36 119.5(5) ?
C38 C37 H37 120.2 ?
C36 C37 H37 120.2 ?
C37 C38 C33 123.7(5) ?
C37 C38 N5 118.0(4) ?
C33 C38 N5 118.3(4) ?
O12 C39 C40 125.4(4) ?
O12 C39 C44 122.1(4) ?
C40 C39 C44 112.5(4) ?
C41 C40 C39 124.0(4) ?
C41 C40 N6 116.5(5) ?
C39 C40 N6 119.5(4) ?
C42 C41 C40 119.1(5) ?
C42 C41 H41 120.5 ?
C40 C41 H41 120.5 ?
C41 C42 C43 121.1(5) ?
C41 C42 N7 119.3(5) ?
C43 C42 N7 119.5(5) ?
C44 C43 C42 119.1(5) ?
C44 C43 H43 120.5 ?
C42 C43 H43 120.5 ?
C43 C44 C39 124.1(5) ?
C43 C44 N8 117.3(5) ?
C39 C44 N8 118.6(4) ?
O19 C45 C50 124.7(5) ?
O19 C45 C46 123.1(5) ?
C50 C45 C46 112.2(4) ?
C47 C46 C45 124.4(5) ?
C47 C46 N9 117.2(5) ?
C45 C46 N9 118.4(4) ?
C46 C47 C48 118.5(5) ?
C46 C47 H47 120.8 ?
C48 C47 H47 120.8 ?
C47 C48 C49 121.6(5) ?
C47 C48 N10 118.7(5) ?
C49 C48 N10 119.6(6) ?
C50 C49 C48 119.0(5) ?
C50 C49 H49 120.5 ?
C48 C49 H49 120.5 ?
C49 C50 C45 123.3(5) ?
C49 C50 N11 117.0(5) ?
C45 C50 N11 119.6(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Gd O5 2.274(3) ?
Gd O1 2.296(3) y
Gd O19 2.311(3) ?
Gd O3 2.325(3) y
Gd O12 2.326(3) ?
Gd O4 2.542(3) y
Gd O6 2.562(3) ?
Gd O2 2.605(3) y
Gd O13 2.703(4) ?
N1 C13 1.318(5) ?
N1 C15 1.440(6) ?
N1 C21 1.517(7) ?
N2 C23 1.321(5) ?
N2 C25 1.436(6) ?
N2 C31 1.527(7) ?
N3 O7 1.209(5) ?
N3 O6 1.223(5) ?
N3 C34 1.445(6) ?
N4 O8 1.221(6) ?
N4 O9 1.228(7) ?
N4 C36 1.468(6) ?
N5 O11 1.203(5) ?
N5 O10 1.225(5) ?
N5 C38 1.469(6) ?
N6 O14 1.221(5) ?
N6 O13 1.236(5) ?
N6 C40 1.454(6) ?
N7 O15 1.210(6) ?
N7 O16 1.224(6) ?
N7 C42 1.458(6) ?
N8 O17 1.208(6) ?
N8 O18 1.216(6) ?
N8 C44 1.453(6) ?
N9 O20 1.218(6) ?
N9 O21 1.219(6) ?
N9 C46 1.460(7) ?
N10 O22 1.221(6) ?
N10 O23 1.230(6) ?
N10 C48 1.462(7) ?
N11 O25 1.186(6) ?
N11 O24 1.223(6) ?
N11 C50 1.466(7) ?
O1 C13 1.234(5) ?
O2 C1 1.402(5) ?
O2 C14 1.436(5) ?
O3 C23 1.243(5) ?
O4 C12 1.405(5) ?
O4 C24 1.437(5) ?
O5 C33 1.275(5) ?
O12 C39 1.262(5) ?
O19 C45 1.266(5) ?
C1 C2 1.368(7) ?
C1 C6 1.391(7) ?
C2 C3 1.385(7) ?
C2 H2 0.9300 ?
C3 C4 1.371(8) ?
C3 H3 0.9300 ?
C4 C5 1.379(8) ?
C4 H4 0.9300 ?
C5 C6 1.400(7) ?
C5 H5 0.9300 ?
C6 C7 1.487(7) ?
C7 C12 1.390(6) ?
C7 C8 1.392(7) ?
C8 C9 1.373(8) ?
C8 H8 0.9300 ?
C9 C10 1.364(8) ?
C9 H9 0.9300 ?
C10 C11 1.380(7) ?
C10 H10 0.9300 ?
C11 C12 1.369(7) ?
C11 H11 0.9300 ?
C13 C14 1.508(6) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C20 1.370(7) ?
C15 C16 1.378(7) ?
C16 C17 1.371(9) ?
C16 H16 0.9300 ?
C17 C18 1.350(10) ?
C17 H17 0.9300 ?
C18 C19 1.363(10) ?
C18 H18 0.9300 ?
C19 C20 1.373(8) ?
C19 H19 0.9300 ?
C20 H20 0.9300 ?
C21 C22 1.397(8) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
C23 C24 1.515(6) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 C26 1.365(8) ?
C25 C30 1.367(7) ?
C26 C27 1.394(9) ?
C26 H26 0.9300 ?
C27 C28 1.360(10) ?
C27 H27 0.9300 ?
C28 C29 1.357(10) ?
C28 H28 0.9300 ?
C29 C30 1.386(8) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C32 1.451(8) ?
C31 H31A 0.9700 ?
C31 H31B 0.9700 ?
C32 H32A 0.9600 ?
C32 H32B 0.9600 ?
C32 H32C 0.9600 ?
C33 C38 1.424(6) ?
C33 C34 1.426(6) ?
C34 C35 1.393(6) ?
C35 C36 1.360(7) ?
C35 H35 0.9300 ?
C36 C37 1.372(7) ?
C37 C38 1.354(6) ?
C37 H37 0.9300 ?
C39 C40 1.420(6) ?
C39 C44 1.429(6) ?
C40 C41 1.382(6) ?
C41 C42 1.365(7) ?
C41 H41 0.9300 ?
C42 C43 1.375(7) ?
C43 C44 1.367(6) ?
C43 H43 0.9300 ?
C45 C50 1.429(7) ?
C45 C46 1.436(7) ?
C46 C47 1.361(6) ?
C47 C48 1.363(7) ?
C47 H47 0.9300 ?
C48 C49 1.380(7) ?
C49 C50 1.369(7) ?
C49 H49 0.9300 ?
