#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:31:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707866.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_7707866
loop_
_publ_author_name
'Basak, Dipmalya'
'Smythe, Lucy'
'Herchel, Radovan'
'Murrie, Mark'
'Nemec, Ivan'
'Ray, Debashis'
_publ_section_title
;
 From tetranuclear to pentanuclear [Co-Ln] (Ln = Gd, Tb, Dy, Ho) complexes
 across the lanthanide series: effect of varying sequence of ligand
 addition.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11861
_journal_page_last               11877
_journal_paper_doi               10.1039/d1dt02038b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H88 Co2 Gd2 N4 O20, 2(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C54 H116 Co2 Gd2 N4 O32'
_chemical_formula_weight         1765.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.21(3)
_cell_angle_beta                 99.60(2)
_cell_angle_gamma                102.95(4)
_cell_formula_units_Z            1
_cell_length_a                   9.208(5)
_cell_length_b                   13.808(10)
_cell_length_c                   15.878(9)
_cell_measurement_reflns_used    21440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.104
_cell_measurement_theta_min      1.369
_cell_volume                     1843(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21440
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         1.369
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0376
_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)+(0.0406P)²+6.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             6429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02038b2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
'Adding full bibliography for 7707862--7707866.cif.'
_cod_database_code               7707866
_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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49908(3) 0.56964(2) 0.92485(2) 0.01233(9) Uani 1 1 d . . . . .
Co1 Co 0.56903(7) 0.72545(5) 1.13722(4) 0.01390(15) Uani 1 1 d . . . . .
O7 O 0.4675(4) 0.4614(3) 0.7768(2) 0.0197(8) Uani 1 1 d . . . . .
O5 O 0.5291(4) 0.7431(2) 1.0212(2) 0.0164(7) Uani 1 1 d . . . . .
O6 O 0.6161(4) 0.7124(3) 1.2544(2) 0.0173(7) Uani 1 1 d . . . . .
O3 O 0.6477(4) 0.4564(2) 0.9646(2) 0.0144(7) Uani 1 1 d . . . . .
O1W O 0.2467(4) 0.5739(3) 0.8548(2) 0.0211(8) Uani 1 1 d . . . . .
H1WA H 0.2542 0.6127 0.8200 0.032 Uiso 1 1 d R U . . .
H1WB H 0.2057 0.6053 0.8952 0.032 Uiso 1 1 d R U . . .
O9 O 0.5570(4) 0.6788(3) 0.8256(2) 0.0195(8) Uani 1 1 d . . . . .
O1 O 0.4871(4) 0.8357(3) 1.1850(2) 0.0212(8) Uani 1 1 d . . . . .
O8 O 0.7488(4) 0.6363(3) 0.8946(2) 0.0170(7) Uani 1 1 d . . . . .
O4 O 0.3494(3) 0.3851(2) 0.9142(2) 0.0134(7) Uani 1 1 d . . . . .
O2 O 0.5096(4) 0.9998(3) 1.3196(2) 0.0271(9) Uani 1 1 d . . . . .
N1 N 0.3744(5) 0.6301(3) 1.1063(3) 0.0143(9) Uani 1 1 d . . . . .
N2 N 0.7741(5) 0.8257(3) 1.1591(3) 0.0174(9) Uani 1 1 d . . . . .
C17 C 0.4097(5) 0.3703(4) 0.7231(3) 0.0164(10) Uani 1 1 d . . . . .
C6 C 0.2823(6) 0.7275(4) 1.2245(4) 0.0211(11) Uani 1 1 d . . . . .
C8 C 0.2656(6) 0.6371(4) 1.1474(3) 0.0186(11) Uani 1 1 d . . . . .
H8 H 0.1744 0.5833 1.1273 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7387(6) 0.8990(4) 1.1103(3) 0.0204(11) Uani 1 1 d . . . . .
H12A H 0.8327 0.9395 1.1018 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6928 0.9471 1.1454 0.025 Uiso 1 1 calc R U . . .
C13 C 0.8437(6) 0.8828(4) 1.2562(3) 0.0197(11) Uani 1 1 d . . . . .
H13A H 0.8712 0.8333 1.2849 0.024 Uiso 1 1 calc R U . . .
H13B H 0.7657 0.9073 1.2826 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0316(6) 1.0336(4) 1.3799(4) 0.0239(12) Uani 1 1 d . . . . .
H15A H 1.0318 0.9828 1.4121 0.029 Uiso 1 1 calc R U . . .
H15B H 1.1353 1.0791 1.3951 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6952(6) 0.6764(4) 0.8372(3) 0.0196(11) Uani 1 1 d . . . . .
C1 C 0.3936(6) 0.8227(4) 1.2386(3) 0.0201(11) Uani 1 1 d . . . . .
C18 C 0.3585(6) 0.3555(4) 0.6222(3) 0.0218(11) Uani 1 1 d . . . . .
C14 C 0.9849(6) 0.9759(4) 1.2791(3) 0.0220(11) Uani 1 1 d . . . . .
H14A H 1.0692 0.9518 1.2606 0.026 Uiso 1 1 calc R U . . .
H14B H 0.9628 1.0235 1.2466 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4021(6) 0.9087(4) 1.3123(4) 0.0231(12) Uani 1 1 d . . . . .
C4 C 0.2021(7) 0.8036(5) 1.3574(4) 0.0288(13) Uani 1 1 d . . . . .
H4 H 0.1406 0.7974 1.3977 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8710(6) 0.7621(4) 1.1168(3) 0.0189(11) Uani 1 1 d . . . . .
H10A H 0.9778 0.7924 1.1493 0.023 Uiso 1 1 calc R U . . .
H10B H 0.8633 0.7617 1.0550 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1869(6) 0.7184(5) 1.2844(4) 0.0259(12) Uani 1 1 d . . . . .
H5 H 0.1141 0.6554 1.2748 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6279(6) 0.8376(4) 1.0189(3) 0.0206(11) Uani 1 1 d . . . . .
H11A H 0.5663 0.8807 1.0012 0.025 Uiso 1 1 calc R U . . .
H11B H 0.6863 0.8210 0.9742 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1853(5) 0.3484(4) 0.8803(3) 0.0162(10) Uani 1 1 d . . . . .
H9A H 0.1582 0.3497 0.8190 0.019 Uiso 1 1 calc R U . . .
H9B H 0.1371 0.3937 0.9167 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3080(7) 0.8983(4) 1.3712(4) 0.0276(13) Uani 1 1 d . . . . .
H3 H 0.3164 0.9553 1.4202 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9259(7) 1.0985(5) 1.4110(4) 0.0391(15) Uani 1 1 d . . . . .
H16A H 0.8253 1.0531 1.4022 0.059 Uiso 1 1 calc R U . . .
H16B H 0.9199 1.1460 1.3767 0.059 Uiso 1 1 calc R U . . .
H16C H 0.9658 1.1375 1.4736 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8010(6) 0.7235(5) 0.7850(4) 0.0267(12) Uani 1 1 d . . . . .
C7 C 0.5131(7) 1.0925(4) 1.3864(4) 0.0310(14) Uani 1 1 d . . . . .
H7A H 0.5427 1.0855 1.4449 0.047 Uiso 1 1 calc R U . . .
H7B H 0.4130 1.1035 1.3782 0.047 Uiso 1 1 calc R U . . .
H7C H 0.5859 1.1510 1.3811 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1902(8) 0.3605(6) 0.6063(4) 0.0472(18) Uani 1 1 d . . . . .
H19A H 0.1865 0.4281 0.6405 0.071 Uiso 1 1 calc R U . . .
H19B H 0.1295 0.3075 0.6249 0.071 Uiso 1 1 calc R U . . .
H19C H 0.1503 0.3490 0.5435 0.071 Uiso 1 1 calc R U . . .
C24 C 0.8729(7) 0.6407(5) 0.7377(4) 0.0395(16) Uani 1 1 d . . . . .
H24A H 0.9244 0.6152 0.7814 0.059 Uiso 1 1 calc R U . . .
H24B H 0.9453 0.6714 0.7084 0.059 Uiso 1 1 calc R U . . .
H24C H 0.7937 0.5837 0.6939 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3653(9) 0.2504(5) 0.5666(4) 0.0415(16) Uani 1 1 d . . . . .
H21A H 0.3337 0.2429 0.5039 0.062 Uiso 1 1 calc R U . . .
H21B H 0.2981 0.1960 0.5805 0.062 Uiso 1 1 calc R U . . .
H21C H 0.4685 0.2455 0.5800 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9263(7) 0.8168(5) 0.8543(4) 0.0397(16) Uani 1 1 d . . . . .
H25A H 0.8806 0.8698 0.8805 0.060 Uiso 1 1 calc R U . . .
H25B H 1.0010 0.8450 0.8250 0.060 Uiso 1 1 calc R U . . .
H25C H 0.9755 0.7939 0.9006 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4573(9) 0.4429(6) 0.5990(4) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.5630 0.4438 0.6151 0.082 Uiso 1 1 calc R U . . .
H20B H 0.4447 0.5085 0.6314 0.082 Uiso 1 1 calc R U . . .
H20C H 0.4272 0.4319 0.5356 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7111(8) 0.7605(6) 0.7152(5) 0.0447(17) Uani 1 1 d . . . . .
H26A H 0.6289 0.7025 0.6748 0.067 Uiso 1 1 calc R U . . .
H26B H 0.7785 0.7881 0.6818 0.067 Uiso 1 1 calc R U . . .
H26C H 0.6696 0.8140 0.7452 0.067 Uiso 1 1 calc R U . . .
O2W O 0.0442(5) 0.6192(4) 0.9559(3) 0.0442(12) Uani 1 1 d G U . . .
H2WA H 0.0207 0.5571 0.9585 0.066 Uiso 1 1 d G U . . .
H2WB H -0.0407 0.6280 0.9338 0.066 Uiso 1 1 d G U . . .
O10 O 0.1110(13) 0.5908(12) 0.5510(7) 0.175(5) Uani 1 1 d . U . . .
H10 H 0.1604 0.6190 0.6033 0.262 Uiso 1 1 calc R U . . .
C28 C 0.2032(18) 0.6177(13) 0.4921(9) 0.147(6) Uani 1 1 d . . . . .
H28A H 0.2369 0.6924 0.5065 0.221 Uiso 1 1 calc R U . . .
H28B H 0.1437 0.5875 0.4310 0.221 Uiso 1 1 calc R U . . .
H28C H 0.2908 0.5911 0.4991 0.221 Uiso 1 1 calc R U . . .
O5W O 0.2583(6) 0.8233(4) 1.0223(3) 0.0686(16) Uani 1 1 d G U . . .
H5WA H 0.2055 0.7715 1.0337 0.103 Uiso 1 1 d G U . A .
H5WB H 0.2724 0.8032 0.9697 0.103 Uiso 1 1 d G U . A .
O3W O 0.2880(6) 0.6897(5) 0.7342(3) 0.0747(19) Uani 1 1 d G U . A .
H3WA H 0.3648 0.6747 0.7599 0.112 Uiso 1 1 d G U . A .
H3WB H 0.3001 0.7533 0.7631 0.112 Uiso 1 1 d G U . A .
O4W O 0.3117(9) 0.8492(4) 0.8431(4) 0.174(5) Uani 1 1 d G U . A .
H4WA H 0.2314 0.8689 0.8322 0.260 Uiso 1 1 d G U . A .
H4WB H 0.3436 0.8423 0.7952 0.260 Uiso 1 1 d G U . A .
O6WA O 0.3967 1.0035 1.1321 0.091(5) Uani 0.535(13) 1 d . U P A 1
O6WB O 0.2496 0.9316 1.0771 0.053(4) Uani 0.465(13) 1 d . U P A 2
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
_geom_angle_publ_flag
O7 Gd1 O5 146.68(12) . . ?
O7 Gd1 O1W 79.31(12) . . ?
O5 Gd1 O1W 86.47(12) . . ?
O7 Gd1 O3 83.35(12) . . ?
O5 Gd1 O3 123.01(12) . . ?
O1W Gd1 O3 144.14(12) . . ?
O7 Gd1 O3 129.34(12) . 2_667 ?
O5 Gd1 O3 75.15(11) . 2_667 ?
O1W Gd1 O3 77.33(12) . 2_667 ?
O3 Gd1 O3 90.20(11) . 2_667 ?
O7 Gd1 O8 78.32(12) . . ?
O5 Gd1 O8 88.23(12) . . ?
O1W Gd1 O8 129.61(12) . . ?
O3 Gd1 O8 75.97(12) . . ?
O3 Gd1 O8 147.96(11) 2_667 . ?
O7 Gd1 O9 69.97(13) . . ?
O5 Gd1 O9 77.59(12) . . ?
O1W Gd1 O9 77.26(12) . . ?
O3 Gd1 O9 125.20(11) . . ?
O3 Gd1 O9 143.54(11) 2_667 . ?
O8 Gd1 O9 52.71(11) . . ?
O7 Gd1 O4 142.83(11) . 2_667 ?
O5 Gd1 O4 64.04(11) . 2_667 ?
O1W Gd1 O4 134.94(11) . 2_667 ?
O3 Gd1 O4 60.32(10) . 2_667 ?
O3 Gd1 O4 63.12(11) 2_667 2_667 ?
O8 Gd1 O4 85.04(11) . 2_667 ?
O9 Gd1 O4 123.59(12) . 2_667 ?
O7 Gd1 O4 72.73(12) . . ?
O5 Gd1 O4 135.03(11) . . ?
O1W Gd1 O4 81.92(12) . . ?
O3 Gd1 O4 62.95(11) . . ?
O3 Gd1 O4 59.94(11) 2_667 . ?
O8 Gd1 O4 131.56(11) . . ?
O9 Gd1 O4 139.89(11) . . ?
O4 Gd1 O4 95.25(10) 2_667 . ?
O7 Gd1 C22 70.46(14) . . ?
O5 Gd1 C22 83.92(14) . . ?
O1W Gd1 C22 103.18(14) . . ?
O3 Gd1 C22 100.16(13) . . ?
O3 Gd1 C22 159.01(13) 2_667 . ?
O8 Gd1 C22 26.48(13) . . ?
O9 Gd1 C22 26.35(13) . . ?
O4 Gd1 C22 106.37(14) 2_667 . ?
O4 Gd1 C22 141.03(12) . . ?
O7 Gd1 Co1 176.21(8) . . ?
O5 Gd1 Co1 33.83(8) . . ?
O1W Gd1 Co1 104.28(9) . . ?
O3 Gd1 Co1 94.22(9) . . ?
O3 Gd1 Co1 53.40(9) 2_667 . ?
O8 Gd1 Co1 98.28(9) . . ?
O9 Gd1 Co1 109.40(10) . . ?
O4 Gd1 Co1 34.27(7) 2_667 . ?
O4 Gd1 Co1 108.78(8) . . ?
C22 Gd1 Co1 107.22(11) . . ?
O7 Gd1 Gd1 111.59(10) . 2_667 ?
O5 Gd1 Gd1 101.73(9) . 2_667 ?
O1W Gd1 Gd1 114.68(9) . 2_667 ?
O3 Gd1 Gd1 45.20(8) . 2_667 ?
O3 Gd1 Gd1 45.00(8) 2_667 2_667 ?
O8 Gd1 Gd1 115.47(8) . 2_667 ?
O9 Gd1 Gd1 168.05(8) . 2_667 ?
O4 Gd1 Gd1 47.85(8) 2_667 2_667 ?
O4 Gd1 Gd1 47.39(8) . 2_667 ?
C22 Gd1 Gd1 141.93(11) . 2_667 ?
Co1 Gd1 Gd1 68.22(5) . 2_667 ?
N1 Co1 O1 90.22(17) . . ?
N1 Co1 O6 92.98(16) . . ?
O1 Co1 O6 88.33(15) . . ?
N1 Co1 O4 89.79(16) . 2_667 ?
O1 Co1 O4 178.37(15) . 2_667 ?
O6 Co1 O4 93.29(14) . 2_667 ?
N1 Co1 O5 89.28(16) . . ?
O1 Co1 O5 91.29(15) . . ?
O6 Co1 O5 177.71(15) . . ?
O4 Co1 O5 87.08(14) 2_667 . ?
N1 Co1 N2 175.13(17) . . ?
O1 Co1 N2 91.13(17) . . ?
O6 Co1 N2 91.73(16) . . ?
O4 Co1 N2 88.73(16) 2_667 . ?
O5 Co1 N2 86.02(16) . . ?
N1 Co1 Gd1 70.59(13) . . ?
O1 Co1 Gd1 129.86(11) . . ?
O6 Co1 Gd1 136.68(11) . . ?
O4 Co1 Gd1 48.67(10) 2_667 . ?
O5 Co1 Gd1 44.65(10) . . ?
N2 Co1 Gd1 105.05(12) . . ?
C17 O7 Gd1 144.6(3) . . ?
C11 O5 Co1 112.0(3) . . ?
C11 O5 Gd1 126.0(3) . . ?
Co1 O5 Gd1 101.52(14) . . ?
C17 O6 Co1 128.1(3) 2_667 . ?
N1 O3 Gd1 111.1(2) 2_667 . ?
N1 O3 Gd1 115.0(3) 2_667 2_667 ?
Gd1 O3 Gd1 89.80(11) . 2_667 ?
Gd1 O1W H1WA 110.3 . . ?
Gd1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.7 . . ?
C22 O9 Gd1 92.6(3) . . ?
C1 O1 Co1 118.6(3) . . ?
C22 O8 Gd1 94.2(3) . . ?
C9 O4 Co1 107.3(3) . 2_667 ?
C9 O4 Gd1 127.7(3) . 2_667 ?
Co1 O4 Gd1 97.05(13) 2_667 2_667 ?
C9 O4 Gd1 121.0(3) . . ?
Co1 O4 Gd1 116.45(15) 2_667 . ?
Gd1 O4 Gd1 84.75(10) 2_667 . ?
C2 O2 C7 117.6(4) . . ?
C8 N1 O3 118.7(4) . 2_667 ?
C8 N1 Co1 126.7(4) . . ?
O3 N1 Co1 114.5(3) 2_667 . ?
C12 N2 C13 110.5(4) . . ?
C12 N2 C10 112.3(4) . . ?
C13 N2 C10 112.3(4) . . ?
C12 N2 Co1 102.6(3) . . ?
C13 N2 Co1 112.8(3) . . ?
C10 N2 Co1 105.8(3) . . ?
O7 C17 O6 125.1(5) . 2_667 ?
O7 C17 C18 118.9(4) . . ?
O6 C17 C18 116.0(4) 2_667 . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C8 119.3(5) . . ?
C1 C6 C8 120.0(5) . . ?
N1 C8 C6 121.5(5) . . ?
N1 C8 H8 119.2 . . ?
C6 C8 H8 119.2 . . ?
N2 C12 C11 109.8(4) . . ?
N2 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N2 C13 C14 116.9(4) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C16 C15 C14 113.3(5) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O9 C22 O8 119.9(5) . . ?
O9 C22 C23 121.0(4) . . ?
O8 C22 C23 119.0(4) . . ?
O9 C22 Gd1 61.0(3) . . ?
O8 C22 Gd1 59.3(3) . . ?
C23 C22 Gd1 174.6(4) . . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 C6 123.4(5) . . ?
C2 C1 C6 117.9(5) . . ?
C20 C18 C21 110.9(5) . . ?
C20 C18 C17 109.8(5) . . ?
C21 C18 C17 110.7(4) . . ?
C20 C18 C19 110.1(5) . . ?
C21 C18 C19 109.6(5) . . ?
C17 C18 C19 105.6(4) . . ?
C15 C14 C13 110.6(4) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O2 C2 C3 124.9(5) . . ?
O2 C2 C1 114.4(5) . . ?
C3 C2 C1 120.7(5) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N2 C10 C9 108.6(4) . 2_667 ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 2_667 . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 2_667 . ?
H10A C10 H10B 108.4 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O5 C11 C12 111.7(4) . . ?
O5 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O5 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
O4 C9 C10 109.1(4) . 2_667 ?
O4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 2_667 . ?
O4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 2_667 . ?
H9A C9 H9B 108.3 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 C26 110.5(5) . . ?
C22 C23 C24 109.1(5) . . ?
C26 C23 C24 109.9(5) . . ?
C22 C23 C25 106.7(5) . . ?
C26 C23 C25 110.3(5) . . ?
C24 C23 C25 110.4(5) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
C28 O10 H10 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6WB O5W H5WA 115.0 . . ?
O6WB O5W H5WB 129.7 . . ?
H5WA O5W H5WB 109.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.361(4) . ?
Gd1 O5 2.407(4) . ?
Gd1 O1W 2.423(3) . ?
Gd1 O3 2.429(3) . ?
Gd1 O3 2.438(3) 2_667 ?
Gd1 O8 2.453(3) . ?
Gd1 O9 2.492(4) . ?
Gd1 O4 2.539(3) 2_667 ?
Gd1 O4 2.558(4) . ?
Gd1 C22 2.845(5) . ?
Gd1 Co1 3.356(2) . ?
Gd1 Gd1 3.4356(17) 2_667 ?
Co1 N1 1.870(4) . ?
Co1 O1 1.887(3) . ?
Co1 O6 1.904(4) . ?
Co1 O4 1.904(3) 2_667 ?
Co1 O5 1.907(3) . ?
Co1 N2 1.990(4) . ?
O7 C17 1.256(6) . ?
O5 C11 1.427(6) . ?
O6 C17 1.268(6) 2_667 ?
O3 N1 1.358(5) 2_667 ?
O3 Gd1 2.438(3) 2_667 ?
O1W H1WA 0.8656 . ?
O1W H1WB 0.8655 . ?
O9 C22 1.264(6) . ?
O1 C1 1.323(6) . ?
O8 C22 1.272(6) . ?
O4 C9 1.440(6) . ?
O4 Co1 1.904(3) 2_667 ?
O4 Gd1 2.539(3) 2_667 ?
O2 C2 1.379(7) . ?
O2 C7 1.422(6) . ?
N1 C8 1.291(6) . ?
N1 O3 1.358(5) 2_667 ?
N2 C12 1.486(6) . ?
N2 C13 1.488(6) . ?
N2 C10 1.503(6) . ?
C17 O6 1.268(6) 2_667 ?
C17 C18 1.537(7) . ?
C6 C5 1.409(7) . ?
C6 C1 1.413(8) . ?
C6 C8 1.459(7) . ?
C8 H8 0.9300 . ?
C12 C11 1.529(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.525(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.521(8) . ?
C15 C14 1.526(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22 C23 1.526(7) . ?
C1 C2 1.409(7) . ?
C18 C20 1.507(8) . ?
C18 C21 1.509(8) . ?
C18 C19 1.548(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 C3 1.389(8) . ?
C4 C5 1.380(8) . ?
C4 C3 1.384(8) . ?
C4 H4 0.9300 . ?
C10 C9 1.513(7) 2_667 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C10 1.513(7) 2_667 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 C26 1.534(8) . ?
C23 C24 1.538(8) . ?
C23 C25 1.539(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8502 . ?
O10 C28 1.428(15) . ?
O10 H10 0.8200 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O5W O6WB 1.548(5) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
