#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/31/2223116.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_2223116
loop_
_publ_author_name
'Li, Xi-Li'
'He, Lai-Fu'
_publ_section_title
Tris(dibenzoylmethanido-κ²O,O')[(6S,8S)-(+)-7,7-dimethyl-3-(2-pyridyl)-5,6,7,8-tetrahydro-6,8-methanoisoquinoline-κ²N,N']gadolinium(III)
_journal_coeditor_code           HY2214
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1050
_journal_paper_doi               10.1107/S1600536809030700
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Gd (C15 H11 O2)3 (C17 H18 N2)]'
_chemical_formula_moiety         'C62 H51 Gd N2 O6'
_chemical_formula_sum            'C62 H51 Gd N2 O6'
_chemical_formula_weight         1077.30
_chemical_name_systematic        κ²N,N']gadolinium(III)
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.421(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5303(19)
_cell_length_b                   20.814(4)
_cell_length_c                   12.735(2)
_cell_measurement_reflns_used    13247
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.532
_cell_measurement_theta_min      2.535
_cell_volume                     2523.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13247
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.457
_refine_ls_abs_structure_details 'Flack (1983), 3943 Friedel pairs'
_refine_ls_abs_structure_Flack   0.029(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9009
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0337
_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)+(0.0150P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                8750
_reflns_number_total             9009
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2214.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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223116
_cod_database_fobs_code          2223116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1984(6) 0.2577(3) 0.6357(6) 0.0406(15) Uani d . 1 . .
C C2 0.2001(6) 0.2429(3) 0.5220(6) 0.0450(16) Uani d . 1 . .
C C3 0.2043(8) 0.2949(3) 0.4518(6) 0.0657(18) Uani d . 1 . .
H H3 0.2027 0.3369 0.4766 0.079 Uiso calc R 1 . .
C C4 0.2108(10) 0.2829(5) 0.3455(8) 0.086(3) Uani d . 1 . .
H H4 0.2187 0.3170 0.2989 0.103 Uiso calc R 1 . .
C C5 0.2058(9) 0.2200(8) 0.3072(6) 0.088(4) Uani d . 1 . .
H H5 0.2060 0.2125 0.2352 0.106 Uiso calc R 1 . .
C C6 0.2005(7) 0.1701(4) 0.3742(5) 0.0768(18) Uani d . 1 . .
H H6 0.1984 0.1282 0.3486 0.092 Uiso calc R 1 . .
C C7 0.1983(6) 0.1813(3) 0.4818(4) 0.0588(13) Uani d . 1 . .
H H7 0.1955 0.1466 0.5276 0.071 Uiso calc R 1 . .
C C8 0.2526(5) 0.2128(2) 0.7094(4) 0.0481(11) Uani d . 1 . .
H H8 0.2797 0.1728 0.6845 0.058 Uiso calc R 1 . .
C C9 0.2687(5) 0.2240(2) 0.8176(4) 0.0450(11) Uani d . 1 . .
C C10 0.3456(5) 0.1766(2) 0.8871(4) 0.0499(11) Uani d . 1 . .
C C11 0.4313(7) 0.1291(3) 0.8488(5) 0.0734(17) Uani d . 1 . .
H H11 0.4386 0.1245 0.7766 0.088 Uiso calc R 1 . .
C C12 0.5056(8) 0.0886(4) 0.9156(7) 0.091(2) Uani d . 1 . .
H H12 0.5634 0.0573 0.8882 0.109 Uiso calc R 1 . .
C C13 0.4954(7) 0.0937(4) 1.0210(6) 0.087(2) Uani d . 1 . .
H H13 0.5466 0.0665 1.0660 0.104 Uiso calc R 1 . .
C C14 0.4097(10) 0.1390(5) 1.0604(6) 0.105(3) Uani d . 1 . .
H H14 0.4009 0.1421 1.1327 0.126 Uiso calc R 1 . .
C C15 0.3353(8) 0.1808(4) 0.9942(5) 0.085(2) Uani d . 1 . .
H H15 0.2779 0.2119 1.0224 0.102 Uiso calc R 1 . .
C C16 -0.0584(5) 0.4176(2) 0.9698(4) 0.0452(10) Uani d . 1 . .
C C17 -0.0895(5) 0.4255(3) 1.0831(4) 0.0517(12) Uani d . 1 . .
C C18 -0.0309(5) 0.3839(5) 1.1566(3) 0.0616(11) Uani d . 1 . .
H H18 0.0312 0.3525 1.1353 0.074 Uiso calc R 1 . .
C C19 -0.0621(7) 0.3877(6) 1.2611(4) 0.0850(19) Uani d . 1 . .
H H19 -0.0240 0.3580 1.3089 0.102 Uiso calc R 1 . .
C C20 -0.1479(9) 0.4345(4) 1.2944(5) 0.098(3) Uani d . 1 . .
H H20 -0.1701 0.4366 1.3648 0.118 Uiso calc R 1 . .
C C21 -0.2013(9) 0.4781(4) 1.2251(5) 0.100(3) Uani d . 1 . .
H H21 -0.2575 0.5111 1.2489 0.120 Uiso calc R 1 . .
C C22 -0.1742(7) 0.4746(3) 1.1202(4) 0.0735(18) Uani d . 1 . .
H H22 -0.2123 0.5050 1.0737 0.088 Uiso calc R 1 . .
C C23 -0.1440(5) 0.4482(3) 0.8941(4) 0.0500(12) Uani d . 1 . .
H H23 -0.2143 0.4750 0.9172 0.060 Uiso calc R 1 . .
C C24 -0.1316(5) 0.4415(2) 0.7853(4) 0.0436(10) Uani d . 1 . .
C C25 -0.2364(6) 0.4742(2) 0.7126(4) 0.0428(11) Uani d . 1 . .
C C26 -0.3633(6) 0.4979(3) 0.7450(5) 0.0586(14) Uani d . 1 . .
H H26 -0.3861 0.4936 0.8150 0.070 Uiso calc R 1 . .
C C27 -0.4553(6) 0.5274(3) 0.6756(6) 0.0751(18) Uani d . 1 . .
H H27 -0.5402 0.5432 0.6983 0.090 Uiso calc R 1 . .
C C28 -0.4226(8) 0.5337(3) 0.5724(6) 0.085(2) Uani d . 1 . .
H H28 -0.4856 0.5537 0.5251 0.102 Uiso calc R 1 . .
C C29 -0.2989(9) 0.5112(4) 0.5386(5) 0.073(2) Uani d . 1 . .
H H29 -0.2774 0.5155 0.4684 0.087 Uiso calc R 1 . .
C C30 -0.2042(6) 0.4814(3) 0.6091(4) 0.0549(12) Uani d . 1 . .
H H30 -0.1189 0.4664 0.5861 0.066 Uiso calc R 1 . .
C C31 0.1593(5) 0.5411(2) 0.8180(4) 0.0431(10) Uani d . 1 . .
C C32 0.1256(5) 0.5972(2) 0.8867(4) 0.0442(10) Uani d . 1 . .
C C33 0.0830(7) 0.5865(3) 0.9877(4) 0.0640(15) Uani d . 1 . .
H H33 0.0794 0.5447 1.0135 0.077 Uiso calc R 1 . .
C C34 0.0461(7) 0.6369(3) 1.0503(5) 0.0794(19) Uani d . 1 . .
H H34 0.0151 0.6287 1.1172 0.095 Uiso calc R 1 . .
C C35 0.0539(7) 0.6987(3) 1.0163(5) 0.0721(17) Uani d . 1 . .
H H35 0.0287 0.7325 1.0594 0.086 Uiso calc R 1 . .
C C36 0.0990(8) 0.7100(3) 0.9186(5) 0.0818(19) Uani d . 1 . .
H H36 0.1065 0.7521 0.8949 0.098 Uiso calc R 1 . .
C C37 0.1340(8) 0.6599(3) 0.8537(5) 0.0719(16) Uani d . 1 . .
H H37 0.1636 0.6687 0.7865 0.086 Uiso calc R 1 . .
C C38 0.1460(5) 0.5486(2) 0.7089(4) 0.0459(11) Uani d . 1 . .
H H38 0.1079 0.5868 0.6827 0.055 Uiso calc R 1 . .
C C39 0.1864(7) 0.5022(3) 0.6366(6) 0.0470(16) Uani d . 1 . .
C C40 0.1748(7) 0.5178(3) 0.5201(5) 0.0479(16) Uani d . 1 . .
C C41 0.0875(6) 0.5645(3) 0.4778(4) 0.0594(13) Uani d . 1 . .
H H41 0.0310 0.5879 0.5217 0.071 Uiso calc R 1 . .
C C42 0.0823(8) 0.5772(3) 0.3717(5) 0.0764(18) Uani d . 1 . .
H H42 0.0209 0.6082 0.3439 0.092 Uiso calc R 1 . .
C C43 0.1682(12) 0.5441(7) 0.3072(6) 0.094(4) Uani d . 1 . .
H H43 0.1645 0.5523 0.2354 0.112 Uiso calc R 1 . .
C C44 0.2580(12) 0.4996(5) 0.3476(7) 0.104(4) Uani d . 1 . .
H H44 0.3186 0.4783 0.3039 0.125 Uiso calc R 1 . .
C C45 0.2603(9) 0.4853(3) 0.4538(5) 0.073(2) Uani d . 1 . .
H H45 0.3202 0.4535 0.4806 0.088 Uiso calc R 1 . .
C C46 0.3468(6) 0.3970(3) 1.0578(4) 0.066(2) Uani d . 1 . .
H H46 0.2635 0.4192 1.0667 0.080 Uiso calc R 1 . .
C C47 0.4284(6) 0.3824(7) 1.1449(4) 0.0866(17) Uani d . 1 . .
H H47 0.4014 0.3945 1.2114 0.104 Uiso calc R 1 . .
C C48 0.5500(8) 0.3499(4) 1.1324(5) 0.099(3) Uani d . 1 . .
H H48 0.6077 0.3394 1.1906 0.119 Uiso calc R 1 . .
C C49 0.5869(7) 0.3329(4) 1.0343(5) 0.084(2) Uani d . 1 . .
H H49 0.6696 0.3103 1.0250 0.100 Uiso calc R 1 . .
C C50 0.5004(5) 0.3495(3) 0.9479(4) 0.0518(12) Uani d . 1 . .
C C51 0.5374(5) 0.3343(2) 0.8389(4) 0.0452(11) Uani d . 1 . .
C C52 0.6568(5) 0.3007(3) 0.8165(4) 0.0565(13) Uani d . 1 . .
H H52 0.7152 0.2850 0.8710 0.068 Uiso calc R 1 . .
C C53 0.6904(6) 0.2902(3) 0.7133(5) 0.0504(13) Uani d . 1 . .
C C54 0.6027(5) 0.3156(2) 0.6349(4) 0.0507(12) Uani d . 1 . .
C C55 0.4842(5) 0.3477(2) 0.6641(4) 0.0479(11) Uani d . 1 . .
H H55 0.4246 0.3639 0.6109 0.057 Uiso calc R 1 . .
C C56 0.8148(5) 0.2501(3) 0.6833(5) 0.0644(15) Uani d . 1 . .
H H56A 0.8062 0.2070 0.7115 0.077 Uiso calc R 1 . .
H H56B 0.9009 0.2689 0.7127 0.077 Uiso calc R 1 . .
C C57 0.8199(6) 0.2472(3) 0.5639(5) 0.0682(16) Uani d . 1 . .
H H57 0.8995 0.2231 0.5375 0.082 Uiso calc R 1 . .
C C58 0.6414(7) 0.3041(3) 0.5241(5) 0.0710(17) Uani d . 1 . .
H H58 0.5822 0.3245 0.4688 0.085 Uiso calc R 1 . .
C C59 0.8038(8) 0.3159(3) 0.5210(6) 0.086(2) Uani d . 1 . .
H H59A 0.8379 0.3218 0.4510 0.104 Uiso calc R 1 . .
H H59B 0.8392 0.3490 0.5687 0.104 Uiso calc R 1 . .
C C60 0.6760(7) 0.2310(3) 0.5093(5) 0.0646(17) Uani d . 1 . .
C C61 0.5839(6) 0.1819(3) 0.5623(6) 0.0771(18) Uani d . 1 . .
H H61A 0.4949 0.1790 0.5243 0.116 Uiso calc R 1 . .
H H61B 0.5694 0.1951 0.6333 0.116 Uiso calc R 1 . .
H H61C 0.6292 0.1407 0.5626 0.116 Uiso calc R 1 . .
C C62 0.6851(10) 0.2136(4) 0.3939(6) 0.106(3) Uani d . 1 . .
H H62A 0.7325 0.2472 0.3580 0.160 Uiso calc R 1 . .
H H62B 0.5921 0.2083 0.3631 0.160 Uiso calc R 1 . .
H H62C 0.7363 0.1741 0.3878 0.160 Uiso calc R 1 . .
Gd Gd1 0.191494(18) 0.38195(2) 0.805878(13) 0.03808(6) Uani d . 1 . .
N N1 0.3797(3) 0.3811(4) 0.9598(2) 0.0506(7) Uani d . 1 . .
N N2 0.4487(4) 0.35710(18) 0.7629(3) 0.0438(9) Uani d . 1 . .
O O1 0.1581(4) 0.31363(18) 0.6612(3) 0.0491(9) Uani d . 1 . .
O O2 0.2229(5) 0.2740(2) 0.8617(4) 0.0487(11) Uani d . 1 . .
O O3 0.0450(3) 0.3816(3) 0.95033(19) 0.0506(6) Uani d . 1 . .
O O4 -0.0349(3) 0.41022(15) 0.7441(2) 0.0481(8) Uani d . 1 . .
O O5 0.1972(5) 0.4897(2) 0.8640(4) 0.0477(11) Uani d . 1 . .
O O6 0.2329(4) 0.44748(18) 0.6600(3) 0.0498(9) 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C8 . . 122.9(6) ?
O1 C1 C2 . . 117.1(6) ?
C8 C1 C2 . . 119.7(6) ?
C7 C2 C3 . . 118.6(6) ?
C7 C2 C1 . . 123.7(6) ?
C3 C2 C1 . . 117.7(6) ?
C4 C3 C2 . . 119.2(7) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C5 . . 120.6(8) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C6 C5 C4 . . 120.3(7) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 119.8(8) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C2 C7 C6 . . 121.4(6) ?
C2 C7 H7 . . 119.3 ?
C6 C7 H7 . . 119.3 ?
C9 C8 C1 . . 124.5(5) ?
C9 C8 H8 . . 117.7 ?
C1 C8 H8 . . 117.7 ?
O2 C9 C8 . . 123.2(5) ?
O2 C9 C10 . . 116.7(5) ?
C8 C9 C10 . . 120.1(4) ?
C15 C10 C11 . . 117.6(5) ?
C15 C10 C9 . . 119.4(5) ?
C11 C10 C9 . . 123.0(5) ?
C12 C11 C10 . . 121.1(6) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C13 C12 C11 . . 120.6(7) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.4(6) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C13 C14 C15 . . 120.8(7) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C10 C15 C14 . . 120.5(7) ?
C10 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
O3 C16 C23 . . 124.9(4) ?
O3 C16 C17 . . 116.2(4) ?
C23 C16 C17 . . 118.9(4) ?
C18 C17 C22 . . 117.0(5) ?
C18 C17 C16 . . 119.7(5) ?
C22 C17 C16 . . 123.2(5) ?
C19 C18 C17 . . 121.5(8) ?
C19 C18 H18 . . 119.2 ?
C17 C18 H18 . . 119.2 ?
C20 C19 C18 . . 120.2(8) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C21 . . 119.7(6) ?
C19 C20 H20 . . 120.2 ?
C21 C20 H20 . . 120.2 ?
C20 C21 C22 . . 121.3(6) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C21 C22 C17 . . 120.2(6) ?
C21 C22 H22 . . 119.9 ?
C17 C22 H22 . . 119.9 ?
C16 C23 C24 . . 124.6(4) ?
C16 C23 H23 . . 117.7 ?
C24 C23 H23 . . 117.7 ?
O4 C24 C23 . . 123.7(4) ?
O4 C24 C25 . . 117.3(4) ?
C23 C24 C25 . . 119.0(4) ?
C30 C25 C26 . . 118.7(5) ?
C30 C25 C24 . . 118.2(5) ?
C26 C25 C24 . . 123.1(5) ?
C27 C26 C25 . . 120.8(6) ?
C27 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C26 C27 C28 . . 119.9(6) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C29 C28 C27 . . 120.5(6) ?
C29 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C28 C29 C30 . . 119.9(7) ?
C28 C29 H29 . . 120.0 ?
C30 C29 H29 . . 120.0 ?
C25 C30 C29 . . 120.2(6) ?
C25 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
O5 C31 C38 . . 124.4(4) ?
O5 C31 C32 . . 116.9(4) ?
C38 C31 C32 . . 118.7(4) ?
C37 C32 C33 . . 117.5(5) ?
C37 C32 C31 . . 122.9(4) ?
C33 C32 C31 . . 119.7(4) ?
C34 C33 C32 . . 120.6(6) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 C33 . . 121.3(6) ?
C35 C34 H34 . . 119.3 ?
C33 C34 H34 . . 119.3 ?
C36 C35 C34 . . 118.7(5) ?
C36 C35 H35 . . 120.6 ?
C34 C35 H35 . . 120.6 ?
C35 C36 C37 . . 120.8(6) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C32 C37 C36 . . 121.0(6) ?
C32 C37 H37 . . 119.5 ?
C36 C37 H37 . . 119.5 ?
C31 C38 C39 . . 124.1(5) ?
C31 C38 H38 . . 117.9 ?
C39 C38 H38 . . 117.9 ?
O6 C39 C38 . . 125.1(6) ?
O6 C39 C40 . . 115.9(6) ?
C38 C39 C40 . . 118.9(6) ?
C45 C40 C41 . . 118.2(6) ?
C45 C40 C39 . . 118.3(6) ?
C41 C40 C39 . . 123.5(6) ?
C42 C41 C40 . . 121.1(6) ?
C42 C41 H41 . . 119.4 ?
C40 C41 H41 . . 119.4 ?
C43 C42 C41 . . 119.6(7) ?
C43 C42 H42 . . 120.2 ?
C41 C42 H42 . . 120.2 ?
C44 C43 C42 . . 120.2(7) ?
C44 C43 H43 . . 119.9 ?
C42 C43 H43 . . 119.9 ?
C43 C44 C45 . . 120.2(8) ?
C43 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
C40 C45 C44 . . 120.6(8) ?
C40 C45 H45 . . 119.7 ?
C44 C45 H45 . . 119.7 ?
N1 C46 C47 . . 123.7(6) ?
N1 C46 H46 . . 118.1 ?
C47 C46 H46 . . 118.1 ?
C48 C47 C46 . . 118.5(6) ?
C48 C47 H47 . . 120.8 ?
C46 C47 H47 . . 120.8 ?
C47 C48 C49 . . 119.5(6) ?
C47 C48 H48 . . 120.2 ?
C49 C48 H48 . . 120.2 ?
C48 C49 C50 . . 119.7(6) ?
C48 C49 H49 . . 120.2 ?
C50 C49 H49 . . 120.2 ?
N1 C50 C49 . . 121.0(5) ?
N1 C50 C51 . . 116.8(4) ?
C49 C50 C51 . . 122.2(5) ?
N2 C51 C52 . . 122.1(4) ?
N2 C51 C50 . . 115.6(4) ?
C52 C51 C50 . . 122.3(5) ?
C51 C52 C53 . . 120.2(5) ?
C51 C52 H52 . . 119.9 ?
C53 C52 H52 . . 119.9 ?
C54 C53 C52 . . 118.1(5) ?
C54 C53 C56 . . 119.1(5) ?
C52 C53 C56 . . 122.8(5) ?
C55 C54 C53 . . 118.0(5) ?
C55 C54 C58 . . 124.8(5) ?
C53 C54 C58 . . 117.2(5) ?
N2 C55 C54 . . 124.8(5) ?
N2 C55 H55 . . 117.6 ?
C54 C55 H55 . . 117.6 ?
C53 C56 C57 . . 109.4(5) ?
C53 C56 H56A . . 109.8 ?
C57 C56 H56A . . 109.8 ?
C53 C56 H56B . . 109.8 ?
C57 C56 H56B . . 109.8 ?
H56A C56 H56B . . 108.2 ?
C56 C57 C59 . . 108.1(5) ?
C56 C57 C60 . . 113.0(4) ?
C59 C57 C60 . . 88.2(5) ?
C56 C57 H57 . . 114.8 ?
C59 C57 H57 . . 114.8 ?
C60 C57 H57 . . 114.8 ?
C54 C58 C59 . . 106.4(6) ?
C54 C58 C60 . . 109.3(5) ?
C59 C58 C60 . . 86.3(5) ?
C54 C58 H58 . . 116.9 ?
C59 C58 H58 . . 116.9 ?
C60 C58 H58 . . 116.9 ?
C57 C59 C58 . . 85.9(5) ?
C57 C59 H59A . . 114.3 ?
C58 C59 H59A . . 114.3 ?
C57 C59 H59B . . 114.3 ?
C58 C59 H59B . . 114.3 ?
H59A C59 H59B . . 111.5 ?
C62 C60 C61 . . 109.0(6) ?
C62 C60 C57 . . 113.6(6) ?
C61 C60 C57 . . 117.6(6) ?
C62 C60 C58 . . 111.6(6) ?
C61 C60 C58 . . 118.0(5) ?
C57 C60 C58 . . 85.6(5) ?
C60 C61 H61A . . 109.5 ?
C60 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C60 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C60 C62 H62A . . 109.5 ?
C60 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C60 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
O1 Gd1 O4 . . 78.18(11) ?
O1 Gd1 O6 . . 75.64(11) ?
O4 Gd1 O6 . . 76.79(12) ?
O1 Gd1 O3 . . 123.22(16) ?
O4 Gd1 O3 . . 72.24(10) ?
O6 Gd1 O3 . . 138.02(15) ?
O1 Gd1 O5 . . 145.58(14) ?
O4 Gd1 O5 . . 82.84(14) ?
O6 Gd1 O5 . . 72.19(14) ?
O3 Gd1 O5 . . 76.41(19) ?
O1 Gd1 O2 . . 70.82(14) ?
O4 Gd1 O2 . . 116.22(14) ?
O6 Gd1 O2 . . 139.74(14) ?
O3 Gd1 O2 . . 80.47(18) ?
O5 Gd1 O2 . . 143.59(9) ?
O1 Gd1 N2 . . 79.06(12) ?
O4 Gd1 N2 . . 147.95(11) ?
O6 Gd1 N2 . . 75.92(12) ?
O3 Gd1 N2 . . 139.73(11) ?
O5 Gd1 N2 . . 104.29(14) ?
O2 Gd1 N2 . . 76.43(13) ?
O1 Gd1 N1 . . 131.03(17) ?
O4 Gd1 N1 . . 148.41(12) ?
O6 Gd1 N1 . . 117.77(16) ?
O3 Gd1 N1 . . 79.88(9) ?
O5 Gd1 N1 . . 76.3(2) ?
O2 Gd1 N1 . . 72.2(2) ?
N2 Gd1 N1 . . 61.87(11) ?
C46 N1 C50 . . 117.5(4) ?
C46 N1 Gd1 . . 121.2(3) ?
C50 N1 Gd1 . . 119.1(3) ?
C55 N2 C51 . . 116.8(4) ?
C55 N2 Gd1 . . 120.7(3) ?
C51 N2 Gd1 . . 119.4(3) ?
C1 O1 Gd1 . . 136.5(4) ?
C9 O2 Gd1 . . 133.3(4) ?
C16 O3 Gd1 . . 129.9(3) ?
C24 O4 Gd1 . . 132.1(3) ?
C31 O5 Gd1 . . 131.0(4) ?
C39 O6 Gd1 . . 130.2(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.273(7) ?
C1 C8 . 1.408(8) ?
C1 C2 . 1.480(10) ?
C2 C7 . 1.381(9) ?
C2 C3 . 1.406(10) ?
C3 C4 . 1.381(12) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(18) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.346(15) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.391(8) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.400(7) ?
C8 H8 . 0.9300 ?
C9 O2 . 1.269(6) ?
C9 C10 . 1.498(7) ?
C10 C15 . 1.374(8) ?
C10 C11 . 1.384(8) ?
C11 C12 . 1.372(9) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.355(10) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.357(11) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.386(9) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 O3 . 1.269(6) ?
C16 C23 . 1.392(7) ?
C16 C17 . 1.495(6) ?
C17 C18 . 1.376(8) ?
C17 C22 . 1.397(7) ?
C18 C19 . 1.378(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.352(11) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.350(10) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.373(8) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.402(6) ?
C23 H23 . 0.9300 ?
C24 O4 . 1.261(5) ?
C24 C25 . 1.496(7) ?
C25 C30 . 1.375(8) ?
C25 C26 . 1.385(7) ?
C26 C27 . 1.365(8) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.370(10) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.356(10) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.391(9) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 O5 . 1.266(6) ?
C31 C38 . 1.399(6) ?
C31 C32 . 1.502(6) ?
C32 C37 . 1.374(8) ?
C32 C33 . 1.383(7) ?
C33 C34 . 1.374(8) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.358(9) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.355(9) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.381(8) ?
C36 H36 . 0.9300 ?
C37 H37 . 0.9300 ?
C38 C39 . 1.399(9) ?
C38 H38 . 0.9300 ?
C39 O6 . 1.253(8) ?
C39 C40 . 1.519(10) ?
C40 C45 . 1.376(9) ?
C40 C41 . 1.374(9) ?
C41 C42 . 1.375(8) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.370(13) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.348(16) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.384(11) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
C46 N1 . 1.340(6) ?
C46 C47 . 1.362(8) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.356(11) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.360(9) ?
C48 H48 . 0.9300 ?
C49 C50 . 1.390(8) ?
C49 H49 . 0.9300 ?
C50 N1 . 1.340(7) ?
C50 C51 . 1.481(7) ?
C51 N2 . 1.344(6) ?
C51 C52 . 1.376(7) ?
C52 C53 . 1.383(8) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.379(8) ?
C53 C56 . 1.513(7) ?
C54 C55 . 1.376(7) ?
C54 C58 . 1.493(7) ?
C55 N2 . 1.331(6) ?
C55 H55 . 0.9300 ?
C56 C57 . 1.525(9) ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
C57 C59 . 1.537(9) ?
C57 C60 . 1.548(9) ?
C57 H57 . 0.9800 ?
C58 C59 . 1.570(10) ?
C58 C60 . 1.569(9) ?
C58 H58 . 0.9800 ?
C59 H59A . 0.9700 ?
C59 H59B . 0.9700 ?
C60 C62 . 1.519(9) ?
C60 C61 . 1.524(10) ?
C61 H61A . 0.9600 ?
C61 H61B . 0.9600 ?
C61 H61C . 0.9600 ?
C62 H62A . 0.9600 ?
C62 H62B . 0.9600 ?
C62 H62C . 0.9600 ?
Gd1 O1 . 2.338(4) yes
Gd1 O2 . 2.371(5) yes
Gd1 O3 . 2.356(2) yes
Gd1 O4 . 2.340(3) yes
Gd1 O5 . 2.361(5) yes
Gd1 O6 . 2.351(4) yes
Gd1 N1 . 2.601(3) yes
Gd1 N2 . 2.587(4) yes
