#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:07:12 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143468 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/01/1520127.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_1520127
loop_
_publ_author_name
'Wu, Jianfeng'
'Zhao, Lang'
'Zhang, Peng'
'Zhang, Li'
'Guo, Mei'
'Tang, Jinkui'
_publ_section_title
;
 Linear 3d-4f compounds: synthesis, structure, and determination of the
 d-f magnetic interaction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11935
_journal_page_last               11942
_journal_paper_doi               10.1039/c5dt01382h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C78 H74 Co2 Gd2 N4 O25'
_chemical_formula_sum            'C78 H74 Co2 Gd2 N4 O25'
_chemical_formula_weight         1899.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.179(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.175(4)
_cell_length_b                   16.937(3)
_cell_length_c                   22.730(5)
_cell_measurement_reflns_used    3750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.40
_cell_volume                     7963(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22620
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.171
_diffrn_reflns_theta_max         25.171
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4032
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01382h2.cif
_cod_data_source_block           Gd2Co2
_cod_depositor_comments
'Adding full bibliography for 1520123--1520137.cif.'
_cod_database_code               1520127
_audit_block_doi                 10.5517/cc14ht9r
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.3509(4) 0.2285(6) 0.4528(6) 0.117(4) Uani 1 1 d . U .
H1A H 0.3578 0.2815 0.4431 0.176 Uiso 1 1 calc DR U .
H1B H 0.3788 0.1932 0.4470 0.176 Uiso 1 1 calc R U .
H1C H 0.3604 0.2254 0.4993 0.176 Uiso 1 1 calc R U .
C2 C 0.2397(2) 0.2555(4) 0.4040(3) 0.069(3) Uani 1 1 d G . .
C3 C 0.2529(3) 0.3215(4) 0.4456(3) 0.086(3) Uani 1 1 d G . .
H3 H 0.2955 0.3363 0.4762 0.104 Uiso 1 1 calc DR U .
C4 C 0.2024(4) 0.3655(3) 0.4414(3) 0.103(4) Uani 1 1 d G . .
H4 H 0.2113 0.4097 0.4692 0.124 Uiso 1 1 calc R U .
C5 C 0.1388(3) 0.3435(3) 0.3957(3) 0.095(3) Uani 1 1 d G U .
H5 H 0.1050 0.3730 0.3929 0.115 Uiso 1 1 calc R U .
C6 C 0.1255(2) 0.2775(3) 0.3541(3) 0.061(2) Uani 1 1 d G U .
C7 C 0.1760(3) 0.2335(3) 0.3583(2) 0.052(2) Uani 1 1 d G U .
C8 C 0.0583(4) 0.2600(5) 0.3095(4) 0.058(2) Uani 1 1 d . . .
H8 H 0.0291 0.2977 0.3070 0.069 Uiso 1 1 calc R U .
C9 C 0.2741(5) -0.0209(7) 0.2061(5) 0.102(4) Uani 1 1 d . U .
H9A H 0.2756 -0.0774 0.2041 0.153 Uiso 1 1 calc DR U .
H9B H 0.3159 -0.0013 0.2401 0.153 Uiso 1 1 calc R U .
H9C H 0.2620 0.0008 0.1620 0.153 Uiso 1 1 calc R U .
C10 C 0.1689(2) -0.0331(4) 0.1873(3) 0.069(2) Uani 1 1 d G U .
C11 C 0.1492(3) -0.0819(4) 0.1307(3) 0.107(4) Uani 1 1 d G U .
H11 H 0.1766 -0.0909 0.1140 0.128 Uiso 1 1 calc DR U .
C12 C 0.0886(3) -0.1173(4) 0.0990(3) 0.129(5) Uani 1 1 d G U .
H12 H 0.0755 -0.1500 0.0611 0.155 Uiso 1 1 calc R U .
C13 C 0.0477(3) -0.1039(4) 0.1239(3) 0.097(3) Uani 1 1 d G U .
H13 H 0.0071 -0.1276 0.1027 0.116 Uiso 1 1 calc R U .
C14 C 0.0673(2) -0.0551(4) 0.1805(3) 0.067(3) Uani 1 1 d G . .
C15 C 0.1279(2) -0.0197(3) 0.2122(2) 0.058(2) Uani 1 1 d G . .
C16 C 0.0214(4) -0.0454(5) 0.2031(4) 0.062(2) Uani 1 1 d . U .
H16 H -0.0112 -0.0827 0.1891 0.074 Uiso 1 1 calc R U .
C17 C 0.3012(5) 0.1743(6) 0.2689(5) 0.071(3) Uani 1 1 d . U .
C18 C 0.3266(3) 0.2213(4) 0.2319(3) 0.067(2) Uani 1 1 d G U .
C19 C 0.3803(3) 0.1937(4) 0.2310(3) 0.095(3) Uani 1 1 d G U .
H19 H 0.4013 0.1481 0.2550 0.114 Uiso 1 1 calc R U .
C20 C 0.4027(3) 0.2343(5) 0.1942(4) 0.104(4) Uani 1 1 d G U .
H20 H 0.4386 0.2159 0.1936 0.125 Uiso 1 1 calc R U .
C21 C 0.3714(3) 0.3025(4) 0.1584(3) 0.099(4) Uani 1 1 d G U .
H21 H 0.3863 0.3297 0.1338 0.119 Uiso 1 1 calc R U .
C22 C 0.3177(3) 0.3301(3) 0.1593(3) 0.085(3) Uani 1 1 d G U .
H22 H 0.2967 0.3757 0.1353 0.102 Uiso 1 1 calc R U .
C23 C 0.2953(3) 0.2895(4) 0.1960(3) 0.074(3) Uani 1 1 d G U .
H23 H 0.2593 0.3079 0.1966 0.089 Uiso 1 1 calc R U .
C24 C 0.3480(4) -0.0164(6) 0.4283(5) 0.064(2) Uani 1 1 d . U .
C25 C 0.3972(3) -0.0692(4) 0.4804(3) 0.071(3) Uani 1 1 d G U .
C26 C 0.4552(4) -0.0373(4) 0.5322(4) 0.110(4) Uani 1 1 d G U .
H26 H 0.4621 0.0169 0.5342 0.132 Uiso 1 1 calc R U .
C27 C 0.5028(3) -0.0866(5) 0.5812(3) 0.123(4) Uani 1 1 d G U .
H27 H 0.5416 -0.0653 0.6159 0.148 Uiso 1 1 calc R U .
C28 C 0.4925(4) -0.1676(5) 0.5783(4) 0.121(4) Uani 1 1 d G U .
H28 H 0.5244 -0.2005 0.6110 0.146 Uiso 1 1 calc R U .
C29 C 0.4346(4) -0.1994(3) 0.5264(4) 0.140(5) Uani 1 1 d G U .
H29 H 0.4277 -0.2536 0.5245 0.168 Uiso 1 1 calc R U .
C30 C 0.3869(3) -0.1502(4) 0.4775(4) 0.104(4) Uani 1 1 d G U .
H30 H 0.3481 -0.1714 0.4428 0.124 Uiso 1 1 calc R U .
C31 C 0.1689(4) 0.0281(4) 0.4122(4) 0.0463(19) Uani 1 1 d . . .
C32 C 0.1751(3) -0.0261(3) 0.4671(2) 0.052(2) Uani 1 1 d G U .
C33 C 0.2295(2) -0.0736(3) 0.5029(3) 0.065(2) Uani 1 1 d G U .
H33 H 0.2631 -0.0695 0.4945 0.078 Uiso 1 1 calc R U .
C34 C 0.2335(3) -0.1273(3) 0.5512(3) 0.088(3) Uani 1 1 d G U .
H34 H 0.2699 -0.1591 0.5752 0.105 Uiso 1 1 calc R U .
C35 C 0.1832(3) -0.1335(4) 0.5638(3) 0.097(3) Uani 1 1 d G U .
H35 H 0.1859 -0.1694 0.5961 0.116 Uiso 1 1 calc R U .
C36 C 0.1288(3) -0.0860(4) 0.5279(3) 0.097(3) Uani 1 1 d G U .
H36 H 0.0951 -0.0901 0.5363 0.117 Uiso 1 1 calc R U .
C37 C 0.1247(2) -0.0323(3) 0.4796(3) 0.077(3) Uani 1 1 d G U .
H37 H 0.0883 -0.0005 0.4557 0.092 Uiso 1 1 calc R U .
C38 C 0.0046(4) 0.1363(7) 0.1060(4) 0.088(3) Uani 1 1 d . U .
H38A H -0.0296 0.1114 0.1089 0.133 Uiso 1 1 calc R U .
H38B H 0.0141 0.1057 0.0768 0.133 Uiso 1 1 calc R U .
H38C H -0.0085 0.1884 0.0874 0.133 Uiso 1 1 calc R U .
C39 C 0.1147(7) 0.3227(8) 0.1778(7) 0.148(6) Uani 1 1 d . . .
H39A H 0.0897 0.3150 0.1992 0.221 Uiso 1 1 calc R U .
H39B H 0.0900 0.3530 0.1365 0.221 Uiso 1 1 calc R U .
H39C H 0.1538 0.3505 0.2088 0.221 Uiso 1 1 calc R U .
Co1 Co 0.08871(5) 0.10189(6) 0.27600(5) 0.0447(3) Uani 1 1 d . . .
Gd1 Gd 0.25094(2) 0.08401(3) 0.33486(2) 0.05694(18) Uani 1 1 d . . .
N1 N 0.0338(3) 0.1973(3) 0.2723(3) 0.0464(15) Uani 1 1 d . . .
N2 N 0.0234(3) 0.0110(4) 0.2406(3) 0.0487(16) Uani 1 1 d . . .
O1 O 0.2854(3) 0.2067(4) 0.4069(3) 0.0728(18) Uani 1 1 d . U .
O2 O 0.1670(2) 0.1734(3) 0.3178(2) 0.0508(13) Uani 1 1 d . . .
O3 O 0.2279(3) 0.0016(4) 0.2237(3) 0.0713(17) Uani 1 1 d . . .
O4 O 0.1494(2) 0.0293(3) 0.2655(2) 0.0495(13) Uani 1 1 d . . .
O5 O 0.3358(3) 0.1227(4) 0.3116(3) 0.0813(19) Uani 1 1 d . U .
O6 O 0.2445(3) 0.1875(4) 0.2550(3) 0.0738(18) Uani 1 1 d . U .
O7 O 0.3500(3) 0.0557(4) 0.4411(3) 0.0726(17) Uani 1 1 d . U .
O8 O 0.3042(3) -0.0438(4) 0.3709(3) 0.0728(17) Uani 1 1 d . U .
O9 O 0.2194(2) 0.0386(3) 0.4111(2) 0.0568(14) Uani 1 1 d . U .
O10 O 0.1154(3) 0.0602(3) 0.3734(3) 0.0524(13) Uani 1 1 d . U .
O11 O 0.0600(3) 0.1411(4) 0.1719(3) 0.0673(16) Uani 1 1 d D U .
H11A H 0.0830 0.1774 0.1731 0.101 Uiso 1 1 calc DR U .
O12 O 0.1301(4) 0.2486(5) 0.1616(4) 0.101(2) Uani 1 1 d . U .
H12A H 0.1676 0.2373 0.1903 0.152 Uiso 1 1 calc R U .
O13 O 0.0000 0.4718(19) 0.2500 0.419(17) Uani 1 2 d S TU P
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'
Co Co 0.3494 0.9721 '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 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.3(5) . .
O1 C2 C7 115.6(5) . .
C3 C2 C7 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 124.9(5) . .
C5 C6 C8 115.1(5) . .
O2 C7 C6 123.2(4) . .
O2 C7 C2 116.7(4) . .
C6 C7 C2 120.0 . .
N1 C8 C6 126.8(7) . .
N1 C8 H8 116.6 . .
C6 C8 H8 116.6 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 C11 124.7(5) . .
O3 C10 C15 115.2(5) . .
C11 C10 C15 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C16 124.1(5) . .
C13 C14 C16 115.9(5) . .
O4 C15 C14 123.4(4) . .
O4 C15 C10 116.6(4) . .
C14 C15 C10 120.0 . .
N2 C16 C14 123.7(7) . .
N2 C16 H16 118.1 . .
C14 C16 H16 118.1 . .
O5 C17 O6 121.6(8) . .
O5 C17 C18 120.1(9) . .
O6 C17 C18 118.2(9) . .
O5 C17 Gd1 60.5(5) . .
O6 C17 Gd1 61.1(5) . .
C18 C17 Gd1 178.4(6) . .
C19 C18 C23 120.0 . .
C19 C18 C17 119.1(6) . .
C23 C18 C17 120.8(6) . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O7 C24 O8 120.6(9) . .
O7 C24 C25 119.3(8) . .
O8 C24 C25 120.1(9) . .
O7 C24 Gd1 59.8(5) . .
O8 C24 Gd1 60.9(5) . .
C25 C24 Gd1 176.2(6) . .
C26 C25 C30 120.0 . .
C26 C25 C24 119.2(7) . .
C30 C25 C24 120.8(7) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
O9 C31 O10 126.1(7) . .
O9 C31 C32 115.5(7) . .
O10 C31 C32 118.3(7) . .
C33 C32 C37 120.0 . .
C33 C32 C31 120.0(5) . .
C37 C32 C31 119.9(5) . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
O11 C38 H38A 109.5 . .
O11 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O11 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O12 C39 H39A 109.5 . .
O12 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O12 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O4 Co1 O2 81.9(2) . .
O4 Co1 N2 87.5(2) . .
O2 Co1 N2 168.0(2) . .
O4 Co1 N1 164.1(2) . .
O2 Co1 N1 88.6(2) . .
N2 Co1 N1 102.9(2) . .
O4 Co1 O10 94.3(2) . .
O2 Co1 O10 90.3(2) . .
N2 Co1 O10 85.1(2) . .
N1 Co1 O10 98.5(2) . .
O4 Co1 O11 84.3(2) . .
O2 Co1 O11 91.2(2) . .
N2 Co1 O11 93.1(2) . .
N1 Co1 O11 83.2(2) . .
O10 Co1 O11 177.7(2) . .
O4 Co1 Gd1 40.61(13) . .
O2 Co1 Gd1 42.97(15) . .
N2 Co1 Gd1 125.35(17) . .
N1 Co1 Gd1 131.61(16) . .
O10 Co1 Gd1 83.86(15) . .
O11 Co1 Gd1 96.10(16) . .
O4 Gd1 O9 74.78(17) . .
O4 Gd1 O2 68.43(17) . .
O9 Gd1 O2 75.87(18) . .
O4 Gd1 O7 139.1(2) . .
O9 Gd1 O7 74.35(19) . .
O2 Gd1 O7 127.4(2) . .
O4 Gd1 O8 93.59(19) . .
O9 Gd1 O8 77.2(2) . .
O2 Gd1 O8 150.73(18) . .
O7 Gd1 O8 53.7(2) . .
O4 Gd1 O5 131.99(19) . .
O9 Gd1 O5 150.42(19) . .
O2 Gd1 O5 121.9(2) . .
O7 Gd1 O5 76.2(2) . .
O8 Gd1 O5 87.4(2) . .
O4 Gd1 O6 98.19(18) . .
O9 Gd1 O6 148.4(2) . .
O2 Gd1 O6 72.96(18) . .
O7 Gd1 O6 122.0(2) . .
O8 Gd1 O6 134.4(2) . .
O5 Gd1 O6 52.75(19) . .
O4 Gd1 O1 130.78(19) . .
O9 Gd1 O1 85.08(19) . .
O2 Gd1 O1 63.20(18) . .
O7 Gd1 O1 71.9(2) . .
O8 Gd1 O1 125.4(2) . .
O5 Gd1 O1 83.6(2) . .
O6 Gd1 O1 76.4(2) . .
O4 Gd1 O3 61.29(17) . .
O9 Gd1 O3 122.34(19) . .
O2 Gd1 O3 115.50(16) . .
O7 Gd1 O3 117.0(2) . .
O8 Gd1 O3 70.71(19) . .
O5 Gd1 O3 74.1(2) . .
O6 Gd1 O3 76.9(2) . .
O1 Gd1 O3 152.19(19) . .
O4 Gd1 C24 116.9(2) . .
O9 Gd1 C24 72.9(2) . .
O2 Gd1 C24 144.9(2) . .
O7 Gd1 C24 26.6(2) . .
O8 Gd1 C24 27.1(2) . .
O5 Gd1 C24 81.9(2) . .
O6 Gd1 C24 134.6(2) . .
O1 Gd1 C24 98.3(3) . .
O3 Gd1 C24 94.8(2) . .
O4 Gd1 C17 116.9(2) . .
O9 Gd1 C17 164.0(2) . .
O2 Gd1 C17 97.7(3) . .
O7 Gd1 C17 99.3(3) . .
O8 Gd1 C17 111.3(3) . .
O5 Gd1 C17 26.3(2) . .
O6 Gd1 C17 26.5(2) . .
O1 Gd1 C17 79.0(2) . .
O3 Gd1 C17 73.6(2) . .
C24 Gd1 C17 108.2(3) . .
O4 Gd1 Co1 34.64(13) . .
O9 Gd1 Co1 64.94(12) . .
O2 Gd1 Co1 35.11(11) . .
O7 Gd1 Co1 138.49(15) . .
O8 Gd1 Co1 120.48(15) . .
O5 Gd1 Co1 143.48(15) . .
O6 Gd1 Co1 91.52(13) . .
O1 Gd1 Co1 96.14(14) . .
O3 Gd1 Co1 92.31(12) . .
C24 Gd1 Co1 133.76(18) . .
C17 Gd1 Co1 117.6(2) . .
C8 N1 N1 116.0(5) . 2
C8 N1 Co1 123.3(5) . .
N1 N1 Co1 120.7(3) 2 .
C16 N2 N2 116.9(6) . 2
C16 N2 Co1 125.7(5) . .
N2 N2 Co1 117.4(4) 2 .
C2 O1 C1 116.7(7) . .
C2 O1 Gd1 119.2(4) . .
C1 O1 Gd1 124.1(6) . .
C7 O2 Co1 124.6(4) . .
C7 O2 Gd1 123.9(4) . .
Co1 O2 Gd1 101.9(2) . .
C10 O3 C9 116.3(7) . .
C10 O3 Gd1 116.1(4) . .
C9 O3 Gd1 126.6(6) . .
C15 O4 Co1 121.4(4) . .
C15 O4 Gd1 130.2(4) . .
Co1 O4 Gd1 104.7(2) . .
C17 O5 Gd1 93.2(5) . .
C17 O6 Gd1 92.5(6) . .
C24 O7 Gd1 93.5(5) . .
C24 O8 Gd1 92.0(6) . .
C31 O9 Gd1 139.0(5) . .
C31 O10 Co1 122.4(5) . .
C38 O11 Co1 136.7(5) . .
C38 O11 H11A 109.5 . .
Co1 O11 H11A 111.2 . .
C39 O12 H12A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.423(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.354(8) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 C8 1.433(8) .
C7 O2 1.314(6) .
C8 N1 1.294(9) .
C8 H8 0.9300 .
C9 O3 1.421(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O3 1.357(7) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 C16 1.452(9) .
C15 O4 1.332(6) .
C16 N2 1.265(9) .
C16 H16 0.9300 .
C17 O5 1.251(10) .
C17 O6 1.256(11) .
C17 C18 1.502(10) .
C17 Gd1 2.818(9) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O7 1.250(10) .
C24 O8 1.268(10) .
C24 C25 1.470(10) .
C24 Gd1 2.783(9) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O9 1.246(9) .
C31 O10 1.251(9) .
C31 C32 1.493(8) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O11 1.403(9) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O12 1.412(13) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
Co1 O4 2.022(5) .
Co1 O2 2.022(5) .
Co1 N2 2.049(6) .
Co1 N1 2.065(6) .
Co1 O10 2.082(5) .
Co1 O11 2.195(5) .
Co1 Gd1 3.4395(12) .
Gd1 O4 2.315(5) .
Gd1 O9 2.354(5) .
Gd1 O2 2.396(5) .
Gd1 O7 2.410(5) .
Gd1 O8 2.434(6) .
Gd1 O5 2.457(6) .
Gd1 O6 2.469(5) .
Gd1 O1 2.507(6) .
Gd1 O3 2.680(6) .
N1 N1 1.409(11) 2
N2 N2 1.401(11) 2
O11 H11A 0.8200 .
O12 H12A 0.8200 .
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_4
O1 C2 C3 C4 -176.4(6) .
C7 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 C7 0.0 .
C4 C5 C6 C8 179.4(6) .
C5 C6 C7 O2 -175.8(6) .
C8 C6 C7 O2 4.8(7) .
C5 C6 C7 C2 0.0 .
C8 C6 C7 C2 -179.4(6) .
O1 C2 C7 O2 -7.2(6) .
C3 C2 C7 O2 176.1(5) .
O1 C2 C7 C6 176.7(6) .
C3 C2 C7 C6 0.0 .
C7 C6 C8 N1 8.2(11) .
C5 C6 C8 N1 -171.2(7) .
O3 C10 C11 C12 177.1(7) .
C15 C10 C11 C12 0.0 .
C10 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C12 C13 C14 C15 0.0 .
C12 C13 C14 C16 -179.4(7) .
C13 C14 C15 O4 178.2(6) .
C16 C14 C15 O4 -2.4(8) .
C13 C14 C15 C10 0.0 .
C16 C14 C15 C10 179.4(7) .
O3 C10 C15 O4 4.3(6) .
C11 C10 C15 O4 -178.3(6) .
O3 C10 C15 C14 -177.4(6) .
C11 C10 C15 C14 0.0 .
C15 C14 C16 N2 19.9(11) .
C13 C14 C16 N2 -160.7(7) .
O5 C17 C18 C19 17.2(11) .
O6 C17 C18 C19 -161.8(7) .
O5 C17 C18 C23 -166.0(7) .
O6 C17 C18 C23 15.0(11) .
C23 C18 C19 C20 0.0 .
C17 C18 C19 C20 176.9(6) .
C18 C19 C20 C21 0.0 .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C18 0.0 .
C19 C18 C23 C22 0.0 .
C17 C18 C23 C22 -176.8(6) .
O7 C24 C25 C26 -20.1(10) .
O8 C24 C25 C26 159.5(6) .
O7 C24 C25 C30 161.2(7) .
O8 C24 C25 C30 -19.2(10) .
C30 C25 C26 C27 0.0 .
C24 C25 C26 C27 -178.8(7) .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C25 0.0 .
C26 C25 C30 C29 0.0 .
C24 C25 C30 C29 178.7(7) .
O9 C31 C32 C33 -13.7(8) .
O10 C31 C32 C33 168.4(5) .
O9 C31 C32 C37 170.0(5) .
O10 C31 C32 C37 -7.9(8) .
C37 C32 C33 C34 0.0 .
C31 C32 C33 C34 -176.3(5) .
C32 C33 C34 C35 0.0 .
C33 C34 C35 C36 0.0 .
C34 C35 C36 C37 0.0 .
C35 C36 C37 C32 0.0 .
C33 C32 C37 C36 0.0 .
C31 C32 C37 C36 176.3(5) .
C6 C8 N1 N1 -174.2(7) 2
C6 C8 N1 Co1 5.5(11) .
C14 C16 N2 N2 -178.4(7) 2
C14 C16 N2 Co1 1.6(12) .
C3 C2 O1 C1 -4.2(9) .
C7 C2 O1 C1 179.3(6) .
C3 C2 O1 Gd1 174.5(3) .
C7 C2 O1 Gd1 -2.0(6) .
C6 C7 O2 Co1 -29.9(6) .
C2 C7 O2 Co1 154.1(3) .
C6 C7 O2 Gd1 -169.9(3) .
C2 C7 O2 Gd1 14.2(6) .
C11 C10 O3 C9 -6.7(9) .
C15 C10 O3 C9 170.5(6) .
C11 C10 O3 Gd1 -176.1(3) .
C15 C10 O3 Gd1 1.2(6) .
C14 C15 O4 Co1 -32.9(7) .
C10 C15 O4 Co1 145.4(4) .
C14 C15 O4 Gd1 172.0(3) .
C10 C15 O4 Gd1 -9.7(7) .
O6 C17 O5 Gd1 0.7(10) .
C18 C17 O5 Gd1 -178.3(7) .
O5 C17 O6 Gd1 -0.7(10) .
C18 C17 O6 Gd1 178.3(7) .
O8 C24 O7 Gd1 4.6(8) .
C25 C24 O7 Gd1 -175.8(6) .
O7 C24 O8 Gd1 -4.6(8) .
C25 C24 O8 Gd1 175.8(7) .
O10 C31 O9 Gd1 -20.8(13) .
C32 C31 O9 Gd1 161.5(5) .
O9 C31 O10 Co1 25.2(11) .
C32 C31 O10 Co1 -157.1(4) .
