#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:35:42 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/06/7700652.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_7700652
loop_
_publ_author_name
'Li, Qipeng'
'Peng, Yan'
'Qian, Jinjie'
'Yan, Tong'
'Du, Lin'
'Zhao, Qihua'
_publ_section_title
;
 A family of planar hexanuclear CoLn clusters with lucanidae-like
 arrangement and single-molecule magnet behavior.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12880
_journal_page_last               12887
_journal_paper_doi               10.1039/c9dt02103e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C64 H82 Co4 Gd2 N18 O18, 2(C2 H3 O2), 20[H2O]'
_chemical_formula_sum            'C68 H88 Co4 Gd2 N18 O22'
_chemical_formula_weight         2059.78
_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   mixed
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-22 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.521(2)
_cell_length_b                   15.1850(5)
_cell_length_c                   24.2071(15)
_cell_measurement_reflns_used    10488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.8695
_cell_volume                     9884.9(10)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2018)'
_computing_structure_solution    'ShelXL (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37508
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Red Brown'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11231
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+25.2141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9207
_reflns_number_total             11231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02103e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700649--7700652.cif.'
_cod_original_cell_volume        9885.0(10)
_cod_database_code               7700652
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.657
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O6 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Riding coordinates:
 O8(H8A,H8B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
3.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28)
3.e Tetrahedral OH refined with riding coordinates:
 O3(H3A), O6(H6A), O9(H9A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68335(2) 0.34155(4) 1.12415(3) 0.04614(16) Uani 1 1 d . . . .
Co2 Co 0.53606(2) 0.62631(4) 0.95508(3) 0.04100(14) Uani 1 1 d . . . .
Gd1 Gd 0.56415(2) 0.43733(2) 1.04303(2) 0.03969(9) Uani 1 1 d . . . .
C1 C 0.7553(2) 0.2195(4) 1.2130(3) 0.0685(15) Uani 1 1 d . . . .
H1A H 0.761883 0.225095 1.258052 0.082 Uiso 1 1 calc R . . .
H1B H 0.768012 0.161618 1.210204 0.082 Uiso 1 1 calc R . . .
C2 C 0.7815(2) 0.2911(4) 1.2024(2) 0.0572(12) Uani 1 1 d . . . .
C3 C 0.8324(2) 0.2896(5) 1.2321(3) 0.0749(17) Uani 1 1 d . . . .
H3 H 0.851542 0.240217 1.257799 0.090 Uiso 1 1 calc R . . .
C4 C 0.8549(2) 0.3598(6) 1.2240(3) 0.0833(19) Uani 1 1 d . . . .
H4 H 0.889880 0.360223 1.244949 0.100 Uiso 1 1 calc R . . .
C5 C 0.8262(2) 0.4302(4) 1.1849(4) 0.0729(17) Uani 1 1 d . . . .
H5 H 0.841188 0.480129 1.179428 0.087 Uiso 1 1 calc R . . .
C6 C 0.7755(2) 0.4264(4) 1.1541(3) 0.0651(14) Uani 1 1 d . . . .
H6 H 0.755478 0.473139 1.125362 0.078 Uiso 1 1 calc R . . .
C7 C 0.6847(2) 0.1607(4) 1.1043(3) 0.0642(14) Uani 1 1 d . . . .
H7A H 0.707878 0.110035 1.121251 0.077 Uiso 1 1 calc R . . .
H7B H 0.650900 0.138042 1.086606 0.077 Uiso 1 1 calc R . . .
C8 C 0.6851(2) 0.2048(4) 1.0504(3) 0.0581(12) Uani 1 1 d . . . .
C9 C 0.6899(3) 0.1607(4) 1.0047(3) 0.0760(17) Uani 1 1 d . . . .
H9 H 0.695280 0.098910 1.008183 0.091 Uiso 1 1 calc R . . .
C10 C 0.6869(3) 0.2073(6) 0.9541(3) 0.090(2) Uani 1 1 d . . . .
H10 H 0.688482 0.177263 0.920891 0.108 Uiso 1 1 calc R . . .
C11 C 0.6814(3) 0.2980(5) 0.9510(3) 0.0812(19) Uani 1 1 d . . . .
H11 H 0.680403 0.331192 0.917005 0.097 Uiso 1 1 calc R . . .
C12 C 0.6776(2) 0.3391(4) 0.9991(3) 0.0644(14) Uani 1 1 d . . . .
H12 H 0.673494 0.401200 0.997704 0.077 Uiso 1 1 calc R . . .
C13 C 0.6679(2) 0.2222(4) 1.1886(3) 0.0563(12) Uani 1 1 d . . . .
C14 C 0.6860(2) 0.3019(4) 1.2358(3) 0.0628(14) Uani 1 1 d . . . .
H14A H 0.661706 0.315356 1.246898 0.075 Uiso 1 1 calc R . . .
H14B H 0.718225 0.287675 1.277801 0.075 Uiso 1 1 calc R . . .
C15 C 0.6151(2) 0.2432(4) 1.1286(3) 0.0600(13) Uani 1 1 d . . . .
H15A H 0.600210 0.189938 1.100483 0.072 Uiso 1 1 calc R . . .
H15B H 0.594179 0.260959 1.144485 0.072 Uiso 1 1 calc R . . .
C16 C 0.6719(3) 0.1374(4) 1.2254(3) 0.0712(16) Uani 1 1 d . . . .
H16A H 0.707216 0.127292 1.261681 0.085 Uiso 1 1 calc R . . .
H16B H 0.653223 0.144974 1.246202 0.085 Uiso 1 1 calc R . . .
C17 C 0.5503(3) 0.8035(4) 0.9354(3) 0.0726(16) Uani 1 1 d . . . .
H17A H 0.576246 0.827453 0.930114 0.087 Uiso 1 1 calc R . . .
H17B H 0.537765 0.852512 0.949013 0.087 Uiso 1 1 calc R . . .
C18 C 0.5082(2) 0.7668(3) 0.8694(3) 0.0599(13) Uani 1 1 d . . . .
C19 C 0.4825(3) 0.8191(4) 0.8133(3) 0.0740(17) Uani 1 1 d . . . .
H19 H 0.490174 0.879799 0.815174 0.089 Uiso 1 1 calc R . . .
C20 C 0.4448(3) 0.7800(5) 0.7535(3) 0.086(2) Uani 1 1 d . . . .
H20 H 0.425562 0.814353 0.714064 0.103 Uiso 1 1 calc R . . .
C21 C 0.4358(2) 0.6920(5) 0.7523(3) 0.0724(16) Uani 1 1 d . . . .
H21 H 0.410690 0.664676 0.711776 0.087 Uiso 1 1 calc R . . .
C22 C 0.4631(2) 0.6430(4) 0.8097(2) 0.0564(12) Uani 1 1 d . . . .
H22 H 0.457086 0.581495 0.807961 0.068 Uiso 1 1 calc R . . .
C23 C 0.6258(2) 0.7161(4) 1.0126(3) 0.0653(14) Uani 1 1 d . . . .
H23A H 0.641663 0.770234 1.009995 0.078 Uiso 1 1 calc R . . .
H23B H 0.644958 0.696097 1.059625 0.078 Uiso 1 1 calc R . . .
C24 C 0.6259(2) 0.6460(4) 0.9692(3) 0.0601(13) Uani 1 1 d . . . .
C25 C 0.6638(2) 0.6346(5) 0.9605(4) 0.0783(18) Uani 1 1 d . . . .
H25 H 0.692016 0.672171 0.982451 0.094 Uiso 1 1 calc R . . .
C26 C 0.6602(3) 0.5681(5) 0.9195(4) 0.084(2) Uani 1 1 d . . . .
H26 H 0.686572 0.558032 0.913979 0.101 Uiso 1 1 calc R . . .
C27 C 0.6188(2) 0.5168(4) 0.8868(3) 0.0659(14) Uani 1 1 d . . . .
H27 H 0.615712 0.471717 0.857458 0.079 Uiso 1 1 calc R . . .
C28 C 0.5815(2) 0.5303(4) 0.8964(3) 0.0533(11) Uani 1 1 d . . . .
H28 H 0.552599 0.494420 0.873264 0.064 Uiso 1 1 calc R . . .
C29 C 0.56586(18) 0.7486(3) 1.0451(2) 0.0493(11) Uani 1 1 d . . . .
C30 C 0.5860(2) 0.6630(3) 1.0874(2) 0.0522(11) Uani 1 1 d . . . .
H30A H 0.622104 0.668857 1.121529 0.063 Uiso 1 1 calc R . . .
H30B H 0.569232 0.653258 1.110648 0.063 Uiso 1 1 calc R . . .
C31 C 0.5104(2) 0.7502(3) 1.0116(3) 0.0593(13) Uani 1 1 d . . . .
H31A H 0.502415 0.752314 1.045485 0.071 Uiso 1 1 calc R . . .
H31B H 0.495786 0.802712 0.982573 0.071 Uiso 1 1 calc R . . .
C32 C 0.5911(3) 0.8318(4) 1.0862(3) 0.0724(16) Uani 1 1 d . U . .
H32A H 0.579955 0.883692 1.056285 0.087 Uiso 1 1 calc R . . .
H32B H 0.581984 0.841096 1.118463 0.087 Uiso 1 1 calc R . . .
C33 C 0.5611(2) 0.6080(4) 1.2181(3) 0.0562(12) Uani 1 1 d . . . .
C34 C 0.5608(3) 0.6781(5) 1.2609(4) 0.085(2) Uani 1 1 d . . . .
H34A H 0.526857 0.700260 1.240027 0.128 Uiso 1 1 calc R . . .
H34B H 0.572775 0.653666 1.304954 0.128 Uiso 1 1 calc R . . .
H34C H 0.582599 0.726413 1.265803 0.128 Uiso 1 1 calc R . . .
N1 N 0.75339(16) 0.3592(3) 1.1634(2) 0.0549(10) Uani 1 1 d . . . .
N2 N 0.67943(16) 0.2926(3) 1.0474(2) 0.0538(10) Uani 1 1 d . . . .
N3 N 0.70008(16) 0.2245(3) 1.1609(2) 0.0515(9) Uani 1 1 d . . . .
N4 N 0.49800(16) 0.6797(3) 0.8678(2) 0.0508(9) Uani 1 1 d . . . .
N5 N 0.58510(16) 0.5929(3) 0.9377(2) 0.0498(9) Uani 1 1 d . . . .
N6 N 0.57279(17) 0.7349(3) 0.9887(2) 0.0519(9) Uani 1 1 d . . . .
N7 N 0.65742(16) 0.4569(3) 1.0823(2) 0.0505(9) Uani 1 1 d . . . .
N8 N 0.67958(17) 0.5216(3) 1.1189(2) 0.0606(11) Uani 1 1 d . . . .
N9 N 0.6979(2) 0.5810(4) 1.1494(4) 0.099(2) Uani 1 1 d . . . .
O1 O 0.69182(13) 0.3764(2) 1.20558(16) 0.0524(8) Uani 1 1 d . . . .
O2 O 0.61651(12) 0.3118(2) 1.09032(16) 0.0480(7) Uani 1 1 d . . . .
O3 O 0.6539(2) 0.0637(3) 1.1846(3) 0.0943(16) Uani 1 1 d . . . .
H3A H 0.656827 0.019386 1.207297 0.142 Uiso 1 1 calc R . . .
O4 O 0.57698(12) 0.5902(2) 1.04504(15) 0.0446(7) Uani 1 1 d . . . .
O5 O 0.49069(12) 0.6720(2) 0.97274(16) 0.0464(7) Uani 1 1 d . . . .
O6 O 0.6442(2) 0.8217(4) 1.1213(3) 0.1191(19) Uani 1 1 d . U . .
H6A H 0.658403 0.867223 1.143806 0.179 Uiso 1 1 calc R . . .
O7 O 0.50122(11) 0.51585(19) 0.94015(14) 0.0415(6) Uani 1 1 d . . A 2
O8 O 0.60819(13) 0.4616(3) 1.15864(17) 0.0575(8) Uani 1 1 d . . . .
H8A H 0.615826 0.412194 1.178634 0.086 Uiso 1 1 d R . . .
H8B H 0.634556 0.490354 1.171504 0.086 Uiso 1 1 d R . . .
O9 O 0.55993(13) 0.3603(2) 0.95250(17) 0.0553(8) Uani 1 1 d . . . .
H9A H 0.534900 0.377520 0.915868 0.083 Uiso 1 1 calc R . . .
O10 O 0.60203(17) 0.5727(3) 1.2380(2) 0.0830(14) Uani 1 1 d . . . .
O12 O 0.52021(15) 0.5861(3) 1.1655(2) 0.0686(10) Uani 1 1 d . . B 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'
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
N1 Co1 Gd1 147.14(14) . .
N1 Co1 N2 87.02(18) . .
N1 Co1 N7 100.14(19) . .
N2 Co1 Gd1 99.51(12) . .
N2 Co1 N7 94.04(18) . .
N3 Co1 Gd1 125.08(13) . .
N3 Co1 N1 87.25(19) . .
N3 Co1 N2 86.47(18) . .
N3 Co1 N7 172.60(19) . .
N7 Co1 Gd1 47.55(13) . .
O1 Co1 Gd1 86.31(10) . .
O1 Co1 N1 90.49(16) . .
O1 Co1 N2 172.65(17) . .
O1 Co1 N3 86.50(16) . .
O1 Co1 N7 93.21(16) . .
O2 Co1 Gd1 39.07(10) . .
O2 Co1 N1 173.63(17) . .
O2 Co1 N2 93.05(16) . .
O2 Co1 N3 86.40(16) . .
O2 Co1 N7 86.21(16) . .
O2 Co1 O1 88.66(15) . .
Gd1 Co2 Gd1 70.969(13) . 5_667
N4 Co2 Gd1 95.98(13) . 5_667
N4 Co2 Gd1 145.86(13) . .
N4 Co2 N5 88.36(18) . .
N4 Co2 N6 88.08(18) . .
N4 Co2 O7 102.22(16) . .
N5 Co2 Gd1 146.86(13) . 5_667
N5 Co2 Gd1 87.17(12) . .
N5 Co2 O7 101.52(15) . .
N6 Co2 Gd1 127.17(12) . 5_667
N6 Co2 Gd1 125.23(13) . .
N6 Co2 N5 85.71(18) . .
N6 Co2 O7 167.47(15) . .
O4 Co2 Gd1 87.78(10) . 5_667
O4 Co2 Gd1 42.25(10) . .
O4 Co2 N4 171.88(16) . .
O4 Co2 N5 92.43(16) . .
O4 Co2 N6 83.92(16) . .
O4 Co2 O7 85.55(13) . .
O5 Co2 Gd1 39.50(9) . 5_667
O5 Co2 Gd1 97.97(10) . .
O5 Co2 N4 89.53(16) . .
O5 Co2 N5 173.54(16) . .
O5 Co2 N6 88.12(16) . .
O5 Co2 O4 88.81(14) . .
O5 Co2 O7 84.89(13) . .
O7 Co2 Gd1 46.05(9) . .
Co1 Gd1 Gd1 175.520(15) . 5_667
Co2 Gd1 Co1 121.610(16) . .
Co2 Gd1 Co1 129.242(16) 5_667 .
Co2 Gd1 Co2 109.031(13) . 5_667
Co2 Gd1 Gd1 53.978(12) 5_667 5_667
Co2 Gd1 Gd1 55.053(11) . 5_667
N7 Gd1 Co1 33.29(9) . .
N7 Gd1 Co2 159.67(9) . 5_667
N7 Gd1 Co2 88.86(9) . .
N7 Gd1 Gd1 142.75(9) . 5_667
O2 Gd1 Co1 30.20(8) . .
O2 Gd1 Co2 148.33(8) . .
O2 Gd1 Co2 101.35(8) . 5_667
O2 Gd1 Gd1 154.00(8) . 5_667
O2 Gd1 N7 63.21(12) . .
O2 Gd1 O7 126.74(10) . 5_667
O2 Gd1 O7 146.83(10) . .
O2 Gd1 O9 73.08(11) . .
O4 Gd1 Co1 105.58(8) . .
O4 Gd1 Co2 32.59(8) . .
O4 Gd1 Co2 115.91(8) . 5_667
O4 Gd1 Gd1 70.00(8) . 5_667
O4 Gd1 N7 74.14(12) . .
O4 Gd1 O2 135.23(11) . .
O4 Gd1 O7 82.67(10) . 5_667
O4 Gd1 O7 65.22(10) . .
O4 Gd1 O9 114.49(12) . .
O5 Gd1 Co1 107.51(8) 5_667 .
O5 Gd1 Co2 31.32(7) 5_667 5_667
O5 Gd1 Co2 126.68(8) 5_667 .
O5 Gd1 Gd1 76.72(8) 5_667 5_667
O5 Gd1 N7 140.07(12) 5_667 .
O5 Gd1 O2 77.31(11) 5_667 .
O5 Gd1 O4 145.59(11) 5_667 .
O5 Gd1 O7 93.19(11) 5_667 .
O5 Gd1 O7 65.13(10) 5_667 5_667
O5 Gd1 O8 101.93(13) 5_667 .
O5 Gd1 O9 81.79(12) 5_667 .
O7 Gd1 Co1 142.18(7) . .
O7 Gd1 Co1 143.25(7) 5_667 .
O7 Gd1 Co2 34.52(7) . .
O7 Gd1 Co2 84.67(7) 5_667 .
O7 Gd1 N7 145.71(12) 5_667 .
O7 Gd1 N7 116.30(11) . .
O7 Gd1 O7 74.11(11) . 5_667
O8 Gd1 Co1 70.02(9) . .
O8 Gd1 Co2 112.68(10) . .
O8 Gd1 Co2 88.59(10) . 5_667
O8 Gd1 Gd1 107.97(9) . 5_667
O8 Gd1 N7 75.25(13) . .
O8 Gd1 O2 76.12(12) . .
O8 Gd1 O4 80.71(12) . .
O8 Gd1 O7 137.02(11) . .
O8 Gd1 O7 76.36(11) . 5_667
O8 Gd1 O9 147.31(12) . .
O9 Gd1 Co1 77.85(8) . .
O9 Gd1 Co2 107.83(9) . 5_667
O9 Gd1 Co2 88.99(9) . .
O9 Gd1 Gd1 104.50(8) . 5_667
O9 Gd1 N7 81.31(13) . .
O9 Gd1 O7 74.15(10) . .
O9 Gd1 O7 132.02(11) . 5_667
H1A C1 H1B 108.1 . .
C2 C1 H1A 109.6 . .
C2 C1 H1B 109.6 . .
C2 C1 N3 110.3(4) . .
N3 C1 H1A 109.6 . .
N3 C1 H1B 109.6 . .
C3 C2 C1 122.1(5) . .
N1 C2 C1 116.9(5) . .
N1 C2 C3 121.0(6) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.5(6) . .
C4 C3 H3 120.2 . .
C3 C4 H4 120.3 . .
C3 C4 C5 119.4(6) . .
C5 C4 H4 120.3 . .
C4 C5 H5 120.7 . .
C6 C5 C4 118.6(6) . .
C6 C5 H5 120.7 . .
C5 C6 H6 118.9 . .
N1 C6 C5 122.3(6) . .
N1 C6 H6 118.9 . .
H7A C7 H7B 108.1 . .
C8 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C8 C7 N3 110.3(5) . .
N3 C7 H7A 109.6 . .
N3 C7 H7B 109.6 . .
C9 C8 C7 123.6(6) . .
N2 C8 C7 115.4(5) . .
N2 C8 C9 121.0(5) . .
C8 C9 H9 120.5 . .
C10 C9 C8 119.0(6) . .
C10 C9 H9 120.5 . .
C9 C10 H10 119.9 . .
C9 C10 C11 120.2(6) . .
C11 C10 H10 119.9 . .
C10 C11 H11 120.9 . .
C10 C11 C12 118.2(6) . .
C12 C11 H11 120.9 . .
C11 C12 H12 119.5 . .
N2 C12 C11 121.0(6) . .
N2 C12 H12 119.5 . .
C15 C13 C14 107.3(4) . .
C16 C13 C14 111.1(5) . .
C16 C13 C15 114.2(5) . .
N3 C13 C14 103.7(4) . .
N3 C13 C15 104.9(4) . .
N3 C13 C16 114.8(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
O1 C14 C13 110.7(4) . .
O1 C14 H14A 109.5 . .
O1 C14 H14B 109.5 . .
C13 C15 H15A 109.6 . .
C13 C15 H15B 109.6 . .
H15A C15 H15B 108.2 . .
O2 C15 C13 110.1(4) . .
O2 C15 H15A 109.6 . .
O2 C15 H15B 109.6 . .
C13 C16 H16A 108.8 . .
C13 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
O3 C16 C13 113.7(5) . .
O3 C16 H16A 108.8 . .
O3 C16 H16B 108.8 . .
H17A C17 H17B 107.9 . .
C18 C17 H17A 109.3 . .
C18 C17 H17B 109.3 . .
N6 C17 H17A 109.3 . .
N6 C17 H17B 109.3 . .
N6 C17 C18 111.7(4) . .
C19 C18 C17 121.2(5) . .
N4 C18 C17 116.8(5) . .
N4 C18 C19 122.0(6) . .
C18 C19 H19 121.0 . .
C18 C19 C20 118.0(6) . .
C20 C19 H19 121.0 . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.3(6) . .
C21 C20 H20 120.4 . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.1(6) . .
C22 C21 H21 119.9 . .
C21 C22 H22 119.3 . .
N4 C22 C21 121.5(6) . .
N4 C22 H22 119.3 . .
H23A C23 H23B 108.4 . .
C24 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
C24 C23 N6 108.6(4) . .
N6 C23 H23A 110.0 . .
N6 C23 H23B 110.0 . .
C25 C24 C23 123.5(5) . .
N5 C24 C23 115.5(4) . .
N5 C24 C25 121.0(5) . .
C24 C25 H25 120.5 . .
C24 C25 C26 119.1(6) . .
C26 C25 H25 120.5 . .
C25 C26 H26 120.2 . .
C27 C26 C25 119.6(6) . .
C27 C26 H26 120.2 . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.8(6) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.4 . .
N5 C28 C27 121.3(5) . .
N5 C28 H28 119.4 . .
C31 C29 C30 107.5(4) . .
C31 C29 C32 112.3(4) . .
C31 C29 N6 104.8(4) . .
C32 C29 C30 113.0(4) . .
N6 C29 C30 104.9(4) . .
N6 C29 C32 113.6(4) . .
C29 C30 H30A 109.7 . .
C29 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
O4 C30 C29 109.7(4) . .
O4 C30 H30A 109.7 . .
O4 C30 H30B 109.7 . .
C29 C31 H31A 110.2 . .
C29 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
O5 C31 C29 107.5(4) . .
O5 C31 H31A 110.2 . .
O5 C31 H31B 110.2 . .
C29 C32 H32A 109.9 . .
C29 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O6 C32 C29 108.8(5) . .
O6 C32 H32A 109.9 . .
O6 C32 H32B 109.9 . .
O10 C33 C34 117.3(5) . .
O10 C33 O12 124.3(5) . .
O12 C33 C34 118.3(5) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C2 N1 Co1 112.6(4) . .
C6 N1 Co1 128.3(4) . .
C6 N1 C2 119.1(5) . .
C8 N2 Co1 113.4(3) . .
C12 N2 Co1 125.6(4) . .
C12 N2 C8 120.5(5) . .
C1 N3 Co1 109.1(4) . .
C1 N3 C7 110.8(4) . .
C1 N3 C13 114.8(4) . .
C7 N3 Co1 108.0(3) . .
C7 N3 C13 115.0(4) . .
C13 N3 Co1 98.0(3) . .
C18 N4 Co2 112.5(4) . .
C22 N4 Co2 128.4(4) . .
C22 N4 C18 119.1(5) . .
C24 N5 Co2 112.7(3) . .
C28 N5 Co2 127.9(4) . .
C28 N5 C24 119.2(4) . .
C17 N6 Co2 110.3(3) . .
C17 N6 C23 111.2(4) . .
C17 N6 C29 115.8(4) . .
C23 N6 Co2 107.7(3) . .
C23 N6 C29 113.5(4) . .
C29 N6 Co2 97.3(3) . .
Co1 N7 Gd1 99.16(17) . .
N8 N7 Co1 115.4(3) . .
N8 N7 Gd1 115.8(3) . .
N9 N8 N7 177.3(7) . .
C14 O1 Co1 109.1(3) . .
Co1 O2 Gd1 110.73(14) . .
C15 O2 Co1 110.1(3) . .
C15 O2 Gd1 129.0(3) . .
C16 O3 H3A 109.5 . .
Co2 O4 Gd1 105.16(13) . .
C30 O4 Co2 109.4(3) . .
C30 O4 Gd1 138.1(3) . .
Co2 O5 Gd1 109.18(13) . 5_667
C31 O5 Co2 109.8(3) . .
C31 O5 Gd1 136.7(3) . 5_667
C32 O6 H6A 109.5 . .
Co2 O7 Gd1 100.72(12) . 5_667
Co2 O7 Gd1 99.43(12) . .
Gd1 O7 Gd1 105.89(11) . 5_667
Gd1 O8 H8A 109.1 . .
Gd1 O8 H8B 109.3 . .
H8A O8 H8B 109.5 . .
Gd1 O9 H9A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.931(4) .
Co1 N2 1.937(4) .
Co1 N3 1.924(4) .
Co1 N7 1.961(4) .
Co1 O1 1.905(3) .
Co1 O2 1.897(3) .
Co2 N4 1.927(4) .
Co2 N5 1.932(4) .
Co2 N6 1.928(4) .
Co2 O4 1.885(3) .
Co2 O5 1.885(3) .
Co2 O7 1.941(3) .
Gd1 N7 2.636(4) .
Gd1 O2 2.377(3) .
Gd1 O4 2.354(3) .
Gd1 O5 2.306(3) 5_667
Gd1 O7 2.466(3) .
Gd1 O7 2.483(3) 5_667
Gd1 O8 2.348(3) .
Gd1 O9 2.419(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.490(8) .
C1 N3 1.507(7) .
C2 C3 1.387(8) .
C2 N1 1.350(7) .
C3 H3 0.9500 .
C3 C4 1.367(10) .
C4 H4 0.9500 .
C4 C5 1.384(10) .
C5 H5 0.9500 .
C5 C6 1.378(9) .
C6 H6 0.9500 .
C6 N1 1.337(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.474(8) .
C7 N3 1.516(7) .
C8 C9 1.375(8) .
C8 N2 1.342(7) .
C9 H9 0.9500 .
C9 C10 1.369(10) .
C10 H10 0.9500 .
C10 C11 1.386(10) .
C11 H11 0.9500 .
C11 C12 1.387(8) .
C12 H12 0.9500 .
C12 N2 1.338(7) .
C13 C14 1.535(8) .
C13 C15 1.535(7) .
C13 C16 1.529(7) .
C13 N3 1.527(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 O1 1.416(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 O2 1.412(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 O3 1.385(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.510(9) .
C17 N6 1.491(7) .
C18 C19 1.376(8) .
C18 N4 1.359(7) .
C19 H19 0.9500 .
C19 C20 1.399(10) .
C20 H20 0.9500 .
C20 C21 1.364(10) .
C21 H21 0.9500 .
C21 C22 1.373(8) .
C22 H22 0.9500 .
C22 N4 1.335(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.495(8) .
C23 N6 1.507(7) .
C24 C25 1.373(7) .
C24 N5 1.361(7) .
C25 H25 0.9500 .
C25 C26 1.375(9) .
C26 H26 0.9500 .
C26 C27 1.359(10) .
C27 H27 0.9500 .
C27 C28 1.373(7) .
C28 H28 0.9500 .
C28 N5 1.336(6) .
C29 C30 1.552(7) .
C29 C31 1.506(7) .
C29 C32 1.529(7) .
C29 N6 1.519(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 O4 1.422(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 O5 1.423(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 O6 1.442(9) .
C33 C34 1.489(7) .
C33 O10 1.254(7) .
C33 O12 1.262(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N7 N8 1.245(7) .
N8 N9 1.105(7) .
O3 H3A 0.8400 .
O6 H6A 0.8400 .
O8 H8A 0.8502 .
O8 H8B 0.8504 .
O9 H9A 0.8400 .
