#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:54 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226641.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_7226641
loop_
_publ_author_name
'Zhang, Haifeng'
'Liu, Rui'
'Zhang, Jin'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 Chair-like [LnIII4CoIII2] (Ln = Dy, Eu, Gd, Tb) clusters including a
 [DyIII4CoIII2] single molecule magnet
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8246
_journal_paper_doi               10.1039/C6CE01589A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C70 H72 Co2 Gd4 N10 O32, 2(C2 H6 O)'
_chemical_formula_sum            'C74 H84 Co2 Gd4 N10 O34'
_chemical_formula_weight         2404.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.077(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.443(3)
_cell_length_b                   19.742(4)
_cell_length_c                   19.009(4)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.34
_cell_volume                     4529.3(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXL-2014/7 (Sheldrick, 2014) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20682
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.172
_diffrn_reflns_theta_max         24.172
_diffrn_reflns_theta_min         1.511
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  0.5414
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0460
_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)+(0.0883P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5401
_reflns_number_total             7205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01589a2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226639--7226642.cif.
;
_cod_original_cell_volume        4529.2(16)
_cod_database_code               7226641
_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.
;
_shelx_estimated_absorpt_t_min   0.502
_shelx_estimated_absorpt_t_max   0.541
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Gd1 Gd 0.44704(3) 0.64426(2) 0.57012(2) 0.03299(14) Uani 1 1 d . U
Co1 Co 0.57472(9) 0.70021(5) 0.45341(6) 0.0326(3) Uani 1 1 d . .
O1 O 0.5155(4) 0.5323(3) 0.5645(3) 0.0309(12) Uani 1 1 d D .
O5 O 0.4823(4) 0.6214(3) 0.4443(3) 0.0337(12) Uani 1 1 d . .
O4 O 0.6822(4) 0.6471(3) 0.4245(3) 0.0356(13) Uani 1 1 d . .
O3 O 0.6319(4) 0.6597(3) 0.5470(3) 0.0359(13) Uani 1 1 d . .
O13 O 0.5801(5) 0.6342(3) 0.6893(3) 0.0476(15) Uani 1 1 d . .
O16 O 0.4437(5) 0.7478(3) 0.6359(3) 0.0512(13) Uani 1 1 d . U
O2 O 0.4634(5) 0.7425(3) 0.4894(3) 0.0424(14) Uani 1 1 d . .
O9 O 0.3557(5) 0.5958(3) 0.6553(3) 0.0451(15) Uani 1 1 d . .
O12 O 0.2528(5) 0.6766(3) 0.5252(4) 0.0506(16) Uani 1 1 d . .
N2 N 0.5159(5) 0.7289(3) 0.3557(3) 0.0338(15) Uani 1 1 d . .
O15 O 0.5869(6) 0.5279(3) 0.7199(4) 0.0652(19) Uani 1 1 d . .
N1 N 0.6655(6) 0.7786(4) 0.4757(4) 0.0430(17) Uani 1 1 d . .
C28 C 0.4039(7) 0.6117(4) 0.3748(4) 0.0379(19) Uani 1 1 d . .
H28A H 0.3513 0.5770 0.3802 0.045 Uiso 1 1 calc R U
H28B H 0.4438 0.5950 0.3404 0.045 Uiso 1 1 calc R U
N4 N 0.5928(7) 0.5885(4) 0.7383(4) 0.053(2) Uani 1 1 d . .
C23 C 0.3407(7) 0.6740(4) 0.3436(4) 0.042(2) Uani 1 1 d . .
O14 O 0.6132(9) 0.6052(4) 0.8013(4) 0.103(3) Uani 1 1 d . .
C16 C 0.7363(7) 0.6695(5) 0.3759(5) 0.045(2) Uani 1 1 d . .
C14 C 0.7181(7) 0.6957(5) 0.5967(4) 0.044(2) Uani 1 1 d . .
H14A H 0.7509 0.6655 0.6364 0.052 Uiso 1 1 calc R U
H14B H 0.6847 0.7331 0.6168 0.052 Uiso 1 1 calc R U
C29 C 0.3249(8) 0.5368(4) 0.6660(5) 0.048(2) Uani 1 1 d . .
N5 N 0.3850(9) 0.8543(4) 0.6546(5) 0.069(3) Uani 1 1 d . .
C27 C 0.3437(7) 0.7878(4) 0.2924(5) 0.045(2) Uani 1 1 d . .
H27 H 0.3830 0.8257 0.2837 0.054 Uiso 1 1 calc R U
C7 C 0.6255(8) 0.8394(5) 0.4715(5) 0.052(2) Uani 1 1 d . .
H7 H 0.6752 0.8753 0.4772 0.062 Uiso 1 1 calc R U
C15 C 0.6928(7) 0.7209(5) 0.3255(4) 0.045(2) Uani 1 1 d . .
C8 C 0.7834(8) 0.7679(5) 0.5068(5) 0.049(2) Uani 1 1 d . U
C1 C 0.5103(8) 0.8550(4) 0.4589(5) 0.047(2) Uani 1 1 d . .
C6 C 0.4324(8) 0.8070(4) 0.4712(4) 0.044(2) Uani 1 1 d . .
C9 C 0.8101(7) 0.7237(4) 0.5656(5) 0.045(2) Uani 1 1 d . U
C21 C 0.5794(7) 0.7399(4) 0.3124(4) 0.042(2) Uani 1 1 d . .
H21 H 0.5485 0.7621 0.2690 0.050 Uiso 1 1 calc R U
C22 C 0.3984(7) 0.7320(4) 0.3299(4) 0.038(2) Uani 1 1 d . .
C17 C 0.8392(7) 0.6400(5) 0.3757(6) 0.056(3) Uani 1 1 d . .
H17 H 0.8673 0.6050 0.4077 0.068 Uiso 1 1 calc R U
C5 C 0.3251(8) 0.8275(5) 0.4676(5) 0.053(2) Uani 1 1 d . .
H5 H 0.2738 0.7964 0.4765 0.064 Uiso 1 1 calc R U
C33 C 0.3698(9) 0.7893(4) 0.6382(5) 0.0516(14) Uani 1 1 d . U
H33 H 0.2974 0.7733 0.6276 0.062 Uiso 1 1 calc R U
C31 C 0.2226(7) 0.6190(5) 0.5056(5) 0.044(2) Uani 1 1 d . .
C10 C 0.9208(8) 0.7117(5) 0.5954(5) 0.057(3) Uani 1 1 d . .
H10 H 0.9404 0.6820 0.6344 0.068 Uiso 1 1 calc R U
C24 C 0.2271(8) 0.6741(6) 0.3193(5) 0.059(3) Uani 1 1 d . .
H24 H 0.1867 0.6368 0.3282 0.071 Uiso 1 1 calc R U
C2 C 0.4749(10) 0.9218(5) 0.4422(5) 0.065(3) Uani 1 1 d . .
H2 H 0.5256 0.9538 0.4344 0.078 Uiso 1 1 calc R U
C13 C 0.8635(9) 0.7991(5) 0.4777(6) 0.064(3) Uani 1 1 d . U
H13 H 0.8442 0.8280 0.4380 0.076 Uiso 1 1 calc R U
C26 C 0.2302(9) 0.7854(6) 0.2686(6) 0.067(3) Uani 1 1 d . .
H26 H 0.1923 0.8221 0.2434 0.080 Uiso 1 1 calc R U
C20 C 0.7532(9) 0.7424(6) 0.2768(6) 0.077(4) Uani 1 1 d . .
H20 H 0.7244 0.7759 0.2430 0.093 Uiso 1 1 calc R U
C3 C 0.3678(10) 0.9411(6) 0.4370(6) 0.074(3) Uani 1 1 d . U
H3 H 0.3453 0.9853 0.4245 0.089 Uiso 1 1 calc R U
C4 C 0.2934(10) 0.8937(5) 0.4508(6) 0.072(3) Uani 1 1 d . U
H4 H 0.2209 0.9068 0.4486 0.086 Uiso 1 1 calc R U
C25 C 0.1719(9) 0.7292(6) 0.2816(7) 0.075(3) Uani 1 1 d . .
H25 H 0.0951 0.7282 0.2651 0.090 Uiso 1 1 calc R U
C12 C 0.9752(10) 0.7847(7) 0.5116(7) 0.084(4) Uani 1 1 d . .
H12 H 1.0308 0.8047 0.4937 0.101 Uiso 1 1 calc R U
C18 C 0.8980(9) 0.6633(8) 0.3280(7) 0.098(5) Uani 1 1 d . .
H18 H 0.9670 0.6447 0.3289 0.118 Uiso 1 1 calc R U
C11 C 1.0042(9) 0.7420(6) 0.5699(7) 0.071(3) Uani 1 1 d . .
H11 H 1.0783 0.7335 0.5919 0.086 Uiso 1 1 calc R U
C19 C 0.8554(10) 0.7146(8) 0.2780(7) 0.111(6) Uani 1 1 d . .
H19 H 0.8958 0.7299 0.2460 0.133 Uiso 1 1 calc R U
C30 C 0.2787(13) 0.5252(6) 0.7285(7) 0.100(5) Uani 1 1 d . .
H30A H 0.3157 0.5537 0.7679 0.149 Uiso 1 1 calc R U
H30B H 0.2889 0.4786 0.7430 0.149 Uiso 1 1 calc R U
H30C H 0.2010 0.5356 0.7158 0.149 Uiso 1 1 calc R U
C35 C 0.4923(13) 0.8845(6) 0.6661(7) 0.103(5) Uani 1 1 d . .
H35A H 0.5478 0.8496 0.6753 0.155 Uiso 1 1 calc R U
H35B H 0.5040 0.9144 0.7071 0.155 Uiso 1 1 calc R U
H35C H 0.4971 0.9097 0.6238 0.155 Uiso 1 1 calc R U
C32 C 0.1021(9) 0.5981(6) 0.4902(8) 0.093(4) Uani 1 1 d . .
H32A H 0.0961 0.5558 0.5138 0.139 Uiso 1 1 calc R U
H32B H 0.0731 0.5932 0.4388 0.139 Uiso 1 1 calc R U
H32C H 0.0607 0.6322 0.5083 0.139 Uiso 1 1 calc R U
C34 C 0.2930(13) 0.9008(7) 0.6542(8) 0.124(6) Uani 1 1 d . .
H34A H 0.2668 0.9197 0.6065 0.186 Uiso 1 1 calc R U
H34B H 0.3179 0.9366 0.6884 0.186 Uiso 1 1 calc R U
H34C H 0.2338 0.8765 0.6673 0.186 Uiso 1 1 calc R U
C36 C 0.994(4) 0.994(3) 0.372(3) 0.50(4) Uani 1 1 d D U
H36A H 1.0485 0.9582 0.3857 0.604 Uiso 1 1 calc R U
H36B H 0.9691 1.0023 0.4157 0.604 Uiso 1 1 calc R U
C37 C 1.074(5) 1.054(3) 0.377(4) 0.58(5) Uani 1 1 d D U
H37A H 1.0969 1.0740 0.4245 0.877 Uiso 1 1 d R U
H37B H 1.1363 1.0350 0.3634 0.877 Uiso 1 1 d R U
H37C H 1.0411 1.0888 0.3427 0.877 Uiso 1 1 d R U
O17 O 0.902(3) 0.9522(19) 0.335(2) 0.52(3) Uani 1 1 d D U
H17A H 0.8438 0.9676 0.3412 0.783 Uiso 1 1 calc DR U
O11 O 0.2942(4) 0.5732(3) 0.4994(3) 0.0359(13) Uani 1 1 d . .
O10 O 0.3312(5) 0.4863(3) 0.6274(3) 0.0500(16) Uani 1 1 d . .
Gd2 Gd 0.36185(3) 0.45679(2) 0.51413(2) 0.03112(14) Uani 1 1 d . U
O7 O 0.1569(5) 0.4422(3) 0.4738(4) 0.0573(17) Uani 1 1 d . .
O6 O 0.2366(6) 0.4673(3) 0.3879(3) 0.0554(17) Uani 1 1 d . U
N3 N 0.1462(7) 0.4571(4) 0.4070(5) 0.061(2) Uani 1 1 d . .
O8 O 0.0565(7) 0.4621(5) 0.3643(5) 0.100(3) Uani 1 1 d . .
H1 H 0.551(8) 0.524(5) 0.607(2) 0.08(4) Uiso 1 1 d D .
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'
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'
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 Gd1 O9 83.89(18) . .
O1 Gd1 O16 149.9(2) . .
O9 Gd1 O16 85.25(19) . .
O1 Gd1 O12 124.13(19) . .
O9 Gd1 O12 75.4(2) . .
O16 Gd1 O12 79.6(2) . .
O1 Gd1 O3 75.33(18) . .
O9 Gd1 O3 142.01(19) . .
O16 Gd1 O3 97.0(2) . .
O12 Gd1 O3 142.40(19) . .
O1 Gd1 O13 78.43(19) . .
O9 Gd1 O13 70.7(2) . .
O16 Gd1 O13 71.5(2) . .
O12 Gd1 O13 136.7(2) . .
O3 Gd1 O13 74.15(18) . .
O1 Gd1 O11 71.70(18) . .
O9 Gd1 O11 73.30(19) . .
O16 Gd1 O11 131.0(2) . .
O12 Gd1 O11 52.81(18) . .
O3 Gd1 O11 126.84(17) . .
O13 Gd1 O11 135.00(19) . .
O1 Gd1 O2 127.30(17) . .
O9 Gd1 O2 147.64(18) . .
O16 Gd1 O2 71.04(19) . .
O12 Gd1 O2 78.78(19) . .
O3 Gd1 O2 65.00(17) . .
O13 Gd1 O2 119.15(19) . .
O11 Gd1 O2 105.73(18) . .
O1 Gd1 O5 69.61(17) . .
O9 Gd1 O5 140.82(18) . .
O16 Gd1 O5 131.37(18) . .
O12 Gd1 O5 95.67(19) . .
O3 Gd1 O5 58.55(16) . .
O13 Gd1 O5 127.67(18) . .
O11 Gd1 O5 71.27(16) . .
O2 Gd1 O5 60.66(17) . .
O1 Gd1 C31 98.3(2) . .
O9 Gd1 C31 68.8(2) . .
O16 Gd1 C31 103.7(2) . .
O12 Gd1 C31 25.8(2) . .
O3 Gd1 C31 144.7(2) . .
O13 Gd1 C31 139.5(2) . .
O11 Gd1 C31 27.4(2) . .
O2 Gd1 C31 95.2(2) . .
O5 Gd1 C31 86.5(2) . .
O1 Gd1 Co1 92.61(13) . .
O9 Gd1 Co1 176.47(13) . .
O16 Gd1 Co1 98.05(15) . .
O12 Gd1 Co1 106.33(15) . .
O3 Gd1 Co1 36.54(12) . .
O13 Gd1 Co1 109.08(14) . .
O11 Gd1 Co1 105.21(12) . .
O2 Gd1 Co1 35.67(12) . .
O5 Gd1 Co1 36.51(11) . .
C31 Gd1 Co1 111.37(17) . .
O1 Gd1 Gd2 38.33(13) . 3_666
O9 Gd1 Gd2 122.12(14) . 3_666
O16 Gd1 Gd2 140.19(16) . 3_666
O12 Gd1 Gd2 131.76(15) . 3_666
O3 Gd1 Gd2 43.33(12) . 3_666
O13 Gd1 Gd2 89.77(14) . 3_666
O11 Gd1 Gd2 87.14(12) . 3_666
O2 Gd1 Gd2 89.74(12) . 3_666
O5 Gd1 Gd2 40.59(12) . 3_666
C31 Gd1 Gd2 112.68(18) . 3_666
Co1 Gd1 Gd2 54.41(2) . 3_666
O2 Co1 O4 172.0(2) . .
O2 Co1 N1 90.5(3) . .
O4 Co1 N1 95.3(3) . .
O2 Co1 N2 94.6(3) . .
O4 Co1 N2 90.7(3) . .
N1 Co1 N2 92.4(3) . .
O2 Co1 O5 85.1(2) . .
O4 Co1 O5 88.5(2) . .
N1 Co1 O5 172.3(3) . .
N2 Co1 O5 94.2(2) . .
O2 Co1 O3 89.3(2) . .
O4 Co1 O3 84.8(2) . .
N1 Co1 O3 93.8(3) . .
N2 Co1 O3 172.7(3) . .
O5 Co1 O3 79.9(2) . .
O2 Co1 Gd2 121.65(17) . 3_666
O4 Co1 Gd2 50.34(15) . 3_666
N1 Co1 Gd2 129.5(2) . 3_666
N2 Co1 Gd2 119.35(19) . 3_666
O5 Co1 Gd2 49.46(16) . 3_666
O3 Co1 Gd2 53.40(16) . 3_666
O2 Co1 Gd1 51.11(17) . .
O4 Co1 Gd1 120.93(16) . .
N1 Co1 Gd1 119.4(2) . .
N2 Co1 Gd1 129.4(2) . .
O5 Co1 Gd1 53.04(15) . .
O3 Co1 Gd1 49.73(16) . .
Gd2 Co1 Gd1 71.16(2) 3_666 .
Gd1 O1 Gd2 103.6(2) . 3_666
Gd1 O1 Gd2 109.4(2) . .
Gd2 O1 Gd2 111.7(2) 3_666 .
Gd1 O1 H1 104(7) . .
Gd2 O1 H1 111(8) 3_666 .
Gd2 O1 H1 116(8) . .
C28 O5 Co1 116.4(4) . .
C28 O5 Gd2 120.9(4) . 3_666
Co1 O5 Gd2 94.1(2) . 3_666
C28 O5 Gd1 129.8(4) . .
Co1 O5 Gd1 90.45(19) . .
Gd2 O5 Gd1 96.37(17) 3_666 .
C16 O4 Co1 121.9(5) . .
C16 O4 Gd2 143.0(5) . 3_666
Co1 O4 Gd2 93.98(19) . 3_666
C14 O3 Co1 116.9(5) . .
C14 O3 Gd1 121.7(5) . .
Co1 O3 Gd1 93.7(2) . .
C14 O3 Gd2 129.6(5) . 3_666
Co1 O3 Gd2 90.0(2) . 3_666
Gd1 O3 Gd2 95.84(17) . 3_666
N4 O13 Gd1 131.5(5) . .
C33 O16 Gd1 133.4(6) . .
C6 O2 Co1 121.0(5) . .
C6 O2 Gd1 145.4(5) . .
Co1 O2 Gd1 93.2(2) . .
C29 O9 Gd1 133.9(5) . .
C31 O12 Gd1 93.9(5) . .
C21 N2 C22 120.6(7) . .
C21 N2 Co1 121.4(6) . .
C22 N2 Co1 117.7(5) . .
C7 N1 C8 119.5(8) . .
C7 N1 Co1 122.9(6) . .
C8 N1 Co1 117.2(6) . .
O5 C28 C23 115.0(7) . .
O5 C28 H28A 108.5 . .
C23 C28 H28A 108.5 . .
O5 C28 H28B 108.5 . .
C23 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
O14 N4 O15 121.6(8) . .
O14 N4 O13 119.3(8) . .
O15 N4 O13 119.1(7) . .
C24 C23 C22 117.7(8) . .
C24 C23 C28 122.1(8) . .
C22 C23 C28 119.8(7) . .
O4 C16 C17 118.3(8) . .
O4 C16 C15 122.0(8) . .
C17 C16 C15 119.7(8) . .
O3 C14 C9 116.1(7) . .
O3 C14 H14A 108.3 . .
C9 C14 H14A 108.3 . .
O3 C14 H14B 108.3 . .
C9 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
O10 C29 O9 125.3(8) . .
O10 C29 C30 116.5(8) . .
O9 C29 C30 118.3(8) . .
C33 N5 C35 121.0(10) . .
C33 N5 C34 122.6(11) . .
C35 N5 C34 116.0(10) . .
C26 C27 C22 118.4(8) . .
C26 C27 H27 120.8 . .
C22 C27 H27 120.8 . .
N1 C7 C1 124.4(8) . .
N1 C7 H7 117.8 . .
C1 C7 H7 117.8 . .
C20 C15 C16 119.4(9) . .
C20 C15 C21 118.4(8) . .
C16 C15 C21 120.6(7) . .
C13 C8 C9 122.8(9) . .
C13 C8 N1 121.4(9) . .
C9 C8 N1 115.8(7) . .
C2 C1 C6 118.6(9) . .
C2 C1 C7 119.2(9) . .
C6 C1 C7 121.8(8) . .
O2 C6 C5 120.1(8) . .
O2 C6 C1 120.6(8) . .
C5 C6 C1 119.2(8) . .
C10 C9 C8 117.2(9) . .
C10 C9 C14 123.6(9) . .
C8 C9 C14 119.1(8) . .
N2 C21 C15 125.4(8) . .
N2 C21 H21 117.3 . .
C15 C21 H21 117.3 . .
C27 C22 C23 121.9(8) . .
C27 C22 N2 122.8(7) . .
C23 C22 N2 115.3(7) . .
C18 C17 C16 119.6(9) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C4 C5 C6 120.5(10) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
O16 C33 N5 125.7(10) . .
O16 C33 H33 117.1 . .
N5 C33 H33 117.1 . .
O12 C31 O11 120.6(8) . .
O12 C31 C32 121.8(8) . .
O11 C31 C32 117.6(9) . .
O12 C31 Gd1 60.3(5) . .
O11 C31 Gd1 62.0(4) . .
C32 C31 Gd1 165.0(8) . .
C9 C10 C11 122.9(10) . .
C9 C10 H10 118.6 . .
C11 C10 H10 118.6 . .
C23 C24 C25 120.9(9) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C3 C2 C1 121.6(10) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C8 C13 C12 116.7(10) . .
C8 C13 H13 121.7 . .
C12 C13 H13 121.7 . .
C27 C26 C25 120.7(9) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C19 C20 C15 120.7(10) . .
C19 C20 H20 119.7 . .
C15 C20 H20 119.7 . .
C2 C3 C4 119.0(10) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 121.1(10) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C26 C25 C24 120.4(10) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C11 C12 C13 122.0(10) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C17 C18 C19 121.0(10) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C12 C11 C10 118.5(11) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C20 C19 C18 119.6(10) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O17 C36 C37 153(7) . .
O17 C36 H36A 98.2 . .
C37 C36 H36A 98.2 . .
O17 C36 H36B 98.2 . .
C37 C36 H36B 98.2 . .
H36A C36 H36B 103.8 . .
C36 C37 H37A 114.7 . .
C36 C37 H37B 103.2 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 110.3 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 O17 H17A 109.5 . .
C31 O11 Gd2 150.9(5) . .
C31 O11 Gd1 90.5(5) . .
Gd2 O11 Gd1 105.84(19) . .
C29 O10 Gd2 141.5(6) . .
O10 Gd2 O1 145.2(2) . 3_666
O10 Gd2 O1 76.96(19) . .
O1 Gd2 O1 68.3(2) 3_666 .
O10 Gd2 O11 75.12(19) . .
O1 Gd2 O11 95.68(17) 3_666 .
O1 Gd2 O11 71.54(17) . .
O10 Gd2 O5 98.8(2) . 3_666
O1 Gd2 O5 71.53(17) 3_666 3_666
O1 Gd2 O5 77.00(17) . 3_666
O11 Gd2 O5 148.53(17) . 3_666
O10 Gd2 O4 70.79(18) . 3_666
O1 Gd2 O4 127.89(17) 3_666 3_666
O1 Gd2 O4 124.31(18) . 3_666
O11 Gd2 O4 136.19(16) . 3_666
O5 Gd2 O4 64.96(17) 3_666 3_666
O10 Gd2 O7 85.9(2) . .
O1 Gd2 O7 125.3(2) 3_666 .
O1 Gd2 O7 147.1(2) . .
O11 Gd2 O7 77.0(2) . .
O5 Gd2 O7 134.01(19) 3_666 .
O4 Gd2 O7 73.9(2) 3_666 .
O10 Gd2 O6 130.4(2) . .
O1 Gd2 O6 74.9(2) 3_666 .
O1 Gd2 O6 124.5(2) . .
O11 Gd2 O6 72.48(19) . .
O5 Gd2 O6 127.78(19) 3_666 .
O4 Gd2 O6 110.9(2) 3_666 .
O7 Gd2 O6 51.0(2) . .
O10 Gd2 O3 131.41(18) . 3_666
O1 Gd2 O3 72.87(17) 3_666 3_666
O1 Gd2 O3 128.03(17) . 3_666
O11 Gd2 O3 146.43(17) . 3_666
O5 Gd2 O3 58.51(16) 3_666 3_666
O4 Gd2 O3 60.74(16) 3_666 3_666
O7 Gd2 O3 84.2(2) . 3_666
O6 Gd2 O3 74.07(18) . 3_666
O10 Gd2 N3 108.0(2) . .
O1 Gd2 N3 100.4(2) 3_666 .
O1 Gd2 N3 140.1(2) . .
O11 Gd2 N3 71.8(2) . .
O5 Gd2 N3 137.7(2) 3_666 .
O4 Gd2 N3 93.3(2) 3_666 .
O7 Gd2 N3 25.4(2) . .
O6 Gd2 N3 25.6(2) . .
O3 Gd2 N3 79.2(2) 3_666 .
O10 Gd2 Co1 98.61(15) . 3_666
O1 Gd2 Co1 92.41(12) 3_666 3_666
O1 Gd2 Co1 112.49(13) . 3_666
O11 Gd2 Co1 171.87(12) . 3_666
O5 Gd2 Co1 36.42(12) 3_666 3_666
O4 Gd2 Co1 35.68(12) 3_666 3_666
O7 Gd2 Co1 97.59(16) . 3_666
O6 Gd2 Co1 109.01(14) . 3_666
O3 Gd2 Co1 36.65(11) 3_666 3_666
N3 Gd2 Co1 105.89(17) . 3_666
O10 Gd2 Gd1 141.69(16) . 3_666
O1 Gd2 Gd1 38.10(12) 3_666 3_666
O1 Gd2 Gd1 88.56(12) . 3_666
O11 Gd2 Gd1 133.58(12) . 3_666
O5 Gd2 Gd1 43.05(11) 3_666 3_666
O4 Gd2 Gd1 89.80(12) 3_666 3_666
O7 Gd2 Gd1 120.95(16) . 3_666
O6 Gd2 Gd1 86.95(15) . 3_666
O3 Gd2 Gd1 40.83(11) 3_666 3_666
N3 Gd2 Gd1 105.76(18) . 3_666
Co1 Gd2 Gd1 54.44(2) 3_666 3_666
N3 O7 Gd2 97.5(5) . .
N3 O6 Gd2 95.7(5) . .
O8 N3 O7 122.7(10) . .
O8 N3 O6 121.7(10) . .
O7 N3 O6 115.6(8) . .
O8 N3 Gd2 175.3(7) . .
O7 N3 Gd2 57.0(4) . .
O6 N3 Gd2 58.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.379(5) .
Gd1 O9 2.393(5) .
Gd1 O16 2.402(6) .
Gd1 O12 2.444(6) .
Gd1 O3 2.464(5) .
Gd1 O13 2.467(6) .
Gd1 O11 2.479(5) .
Gd1 O2 2.512(5) .
Gd1 O5 2.575(5) .
Gd1 C31 2.808(9) .
Gd1 Co1 3.2219(12) .
Gd1 Gd2 3.7485(7) 3_666
Co1 O2 1.882(5) .
Co1 O4 1.883(5) .
Co1 N1 1.901(7) .
Co1 N2 1.910(7) .
Co1 O5 1.917(5) .
Co1 O3 1.922(5) .
Co1 Gd2 3.2207(13) 3_666
O1 Gd2 2.391(5) 3_666
O1 Gd2 2.430(5) .
O1 H1 0.84(2) .
O5 C28 1.452(9) .
O5 Gd2 2.454(5) 3_666
O4 C16 1.344(10) .
O4 Gd2 2.486(5) 3_666
O3 C14 1.434(9) .
O3 Gd2 2.586(5) 3_666
O13 N4 1.279(9) .
O16 C33 1.240(10) .
O2 C6 1.351(10) .
O9 C29 1.258(10) .
O12 C31 1.226(10) .
N2 C21 1.290(10) .
N2 C22 1.426(10) .
O15 N4 1.244(9) .
N1 C7 1.295(11) .
N1 C8 1.458(11) .
C28 C23 1.502(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
N4 O14 1.208(10) .
C23 C24 1.376(12) .
C23 C22 1.410(12) .
C16 C17 1.406(12) .
C16 C15 1.410(12) .
C14 C9 1.514(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C29 O10 1.253(10) .
C29 C30 1.458(13) .
N5 C33 1.323(12) .
N5 C35 1.429(15) .
N5 C34 1.467(14) .
C27 C26 1.375(13) .
C27 C22 1.396(11) .
C27 H27 0.9300 .
C7 C1 1.429(13) .
C7 H7 0.9300 .
C15 C20 1.394(12) .
C15 C21 1.423(12) .
C8 C13 1.395(12) .
C8 C9 1.394(13) .
C1 C2 1.402(12) .
C1 C6 1.416(12) .
C6 C5 1.381(13) .
C9 C10 1.376(13) .
C21 H21 0.9300 .
C17 C18 1.375(14) .
C17 H17 0.9300 .
C5 C4 1.381(13) .
C5 H5 0.9300 .
C33 H33 0.9300 .
C31 O11 1.294(10) .
C31 C32 1.514(14) .
C10 C11 1.384(14) .
C10 H10 0.9300 .
C24 C25 1.389(14) .
C24 H24 0.9300 .
C2 C3 1.366(15) .
C2 H2 0.9300 .
C13 C12 1.412(16) .
C13 H13 0.9300 .
C26 C25 1.381(15) .
C26 H26 0.9300 .
C20 C19 1.379(14) .
C20 H20 0.9300 .
C3 C4 1.384(15) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C25 H25 0.9300 .
C12 C11 1.369(17) .
C12 H12 0.9300 .
C18 C19 1.402(16) .
C18 H18 0.9300 .
C11 H11 0.9300 .
C19 H19 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C36 O17 1.446(10) .
C36 C37 1.543(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9601 .
O17 H17A 0.8200 .
O11 Gd2 2.440(5) .
O10 Gd2 2.349(6) .
Gd2 O1 2.391(5) 3_666
Gd2 O5 2.454(5) 3_666
Gd2 O4 2.486(5) 3_666
Gd2 O7 2.494(6) .
Gd2 O6 2.531(6) .
Gd2 O3 2.586(5) 3_666
Gd2 N3 2.947(9) .
Gd2 Co1 3.2208(13) 3_666
Gd2 Gd1 3.7485(7) 3_666
O7 N3 1.277(10) .
O6 N3 1.279(10) .
N3 O8 1.214(10) .
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_1
_geom_torsion_site_symmetry_4
N1 Co1 O4 C16 -50.9(6) . .
N2 Co1 O4 C16 41.5(6) . .
O5 Co1 O4 C16 135.7(6) . .
O3 Co1 O4 C16 -144.3(6) . .
Gd2 Co1 O4 C16 170.3(7) 3_666 .
Gd1 Co1 O4 C16 180.0(5) . .
N1 Co1 O4 Gd2 138.8(2) . 3_666
N2 Co1 O4 Gd2 -128.8(2) . 3_666
O5 Co1 O4 Gd2 -34.6(2) . 3_666
O3 Co1 O4 Gd2 45.4(2) . 3_666
Gd1 Co1 O4 Gd2 9.7(2) . 3_666
N1 Co1 O2 C6 45.8(6) . .
N2 Co1 O2 C6 -46.6(6) . .
O5 Co1 O2 C6 -140.4(6) . .
O3 Co1 O2 C6 139.7(6) . .
Gd2 Co1 O2 C6 -175.4(5) 3_666 .
Gd1 Co1 O2 C6 174.5(7) . .
N1 Co1 O2 Gd1 -128.7(3) . .
N2 Co1 O2 Gd1 138.9(2) . .
O5 Co1 O2 Gd1 45.1(2) . .
O3 Co1 O2 Gd1 -34.8(2) . .
Gd2 Co1 O2 Gd1 10.1(3) 3_666 .
Co1 O5 C28 C23 -45.2(8) . .
Gd2 O5 C28 C23 -158.2(5) 3_666 .
Gd1 O5 C28 C23 70.0(8) . .
Gd1 O13 N4 O14 -139.5(8) . .
Gd1 O13 N4 O15 42.4(12) . .
O5 C28 C23 C24 -129.5(9) . .
O5 C28 C23 C22 58.6(10) . .
Co1 O4 C16 C17 157.7(7) . .
Gd2 O4 C16 C17 -38.5(13) 3_666 .
Co1 O4 C16 C15 -22.7(11) . .
Gd2 O4 C16 C15 141.1(8) 3_666 .
Co1 O3 C14 C9 -45.0(9) . .
Gd1 O3 C14 C9 -158.5(6) . .
Gd2 O3 C14 C9 69.8(9) 3_666 .
Gd1 O9 C29 O10 -4.5(16) . .
Gd1 O9 C29 C30 174.9(9) . .
C8 N1 C7 C1 -164.3(8) . .
Co1 N1 C7 C1 8.1(13) . .
O4 C16 C15 C20 179.4(9) . .
C17 C16 C15 C20 -0.9(15) . .
O4 C16 C15 C21 -15.0(14) . .
C17 C16 C15 C21 164.7(9) . .
C7 N1 C8 C13 -58.4(12) . .
Co1 N1 C8 C13 128.8(8) . .
C7 N1 C8 C9 123.1(9) . .
Co1 N1 C8 C9 -49.7(9) . .
N1 C7 C1 C2 -168.3(9) . .
N1 C7 C1 C6 19.5(14) . .
Co1 O2 C6 C5 149.8(7) . .
Gd1 O2 C6 C5 -39.8(14) . .
Co1 O2 C6 C1 -32.9(10) . .
Gd1 O2 C6 C1 137.4(8) . .
C2 C1 C6 O2 -178.3(8) . .
C7 C1 C6 O2 -6.0(13) . .
C2 C1 C6 C5 -1.0(13) . .
C7 C1 C6 C5 171.3(9) . .
C13 C8 C9 C10 0.5(14) . .
N1 C8 C9 C10 178.9(8) . .
C13 C8 C9 C14 176.0(9) . .
N1 C8 C9 C14 -5.5(12) . .
O3 C14 C9 C10 -127.6(9) . .
O3 C14 C9 C8 57.2(11) . .
C22 N2 C21 C15 -162.0(8) . .
Co1 N2 C21 C15 12.3(11) . .
C20 C15 C21 N2 -173.6(9) . .
C16 C15 C21 N2 20.7(14) . .
C26 C27 C22 C23 0.1(13) . .
C26 C27 C22 N2 178.9(8) . .
C24 C23 C22 C27 -0.7(13) . .
C28 C23 C22 C27 171.5(8) . .
C24 C23 C22 N2 -179.5(8) . .
C28 C23 C22 N2 -7.3(11) . .
C21 N2 C22 C27 -53.0(11) . .
Co1 N2 C22 C27 132.5(7) . .
C21 N2 C22 C23 125.8(8) . .
Co1 N2 C22 C23 -48.7(8) . .
O4 C16 C17 C18 -178.1(11) . .
C15 C16 C17 C18 2.2(16) . .
O2 C6 C5 C4 178.5(9) . .
C1 C6 C5 C4 1.1(14) . .
Gd1 O16 C33 N5 -153.3(7) . .
C35 N5 C33 O16 4.8(15) . .
C34 N5 C33 O16 178.1(10) . .
Gd1 O12 C31 O11 -15.2(8) . .
Gd1 O12 C31 C32 162.7(9) . .
C8 C9 C10 C11 0.6(14) . .
C14 C9 C10 C11 -174.7(9) . .
C22 C23 C24 C25 1.0(15) . .
C28 C23 C24 C25 -171.0(10) . .
C6 C1 C2 C3 -0.6(15) . .
C7 C1 C2 C3 -173.0(10) . .
C9 C8 C13 C12 -0.9(15) . .
N1 C8 C13 C12 -179.3(9) . .
C22 C27 C26 C25 0.1(16) . .
C16 C15 C20 C19 -0.8(18) . .
C21 C15 C20 C19 -166.7(12) . .
C1 C2 C3 C4 1.9(17) . .
C6 C5 C4 C3 0.2(16) . .
C2 C3 C4 C5 -1.7(18) . .
C27 C26 C25 C24 0.2(18) . .
C23 C24 C25 C26 -0.8(18) . .
C8 C13 C12 C11 0.2(17) . .
C16 C17 C18 C19 -2(2) . .
C13 C12 C11 C10 0.8(18) . .
C9 C10 C11 C12 -1.3(16) . .
C15 C20 C19 C18 1(2) . .
C17 C18 C19 C20 0(3) . .
O12 C31 O11 Gd2 140.2(8) . .
C32 C31 O11 Gd2 -37.7(16) . .
Gd1 C31 O11 Gd2 125.3(10) . .
O12 C31 O11 Gd1 14.9(8) . .
C32 C31 O11 Gd1 -163.0(9) . .
O9 C29 O10 Gd2 -13.8(18) . .
C30 C29 O10 Gd2 166.7(9) . .
Gd2 O7 N3 O8 -174.4(9) . .
Gd2 O7 N3 O6 5.0(8) . .
Gd2 O6 N3 O8 174.5(9) . .
Gd2 O6 N3 O7 -4.9(8) . .
