# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mjh71066stv_sq
_database_code_depnum_ccdc_archive 'CCDC 1533722'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-04-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT201_mjh71066stv_sq      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: One CH2 in the backbone of one ligand is disordered over
two 0.5 occupied sites and was refined with isotropic adp. Me C atom
C5a is also modelled with an isotropic adp due to the anisotropic
adps refining to unreasonable values.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H96 Co3 Gd3 N6 O32'
_chemical_formula_sum            'C51 H96 Co3 Gd3 N6 O32'
_chemical_formula_weight         1953.87
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   26.644(3)
_cell_length_b                   26.644(3)
_cell_length_c                   27.368(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19428(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.0884 before and 0.0693 after correction. The Ratio
 of minimum to maximum transmission is 0.8297. The λ/2 
correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             7784
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            246917
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ & ω scans'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7530
_reflns_number_total             8610
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker COLLECT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 3377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8610
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.133
_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)+(0.0385P)²+147.2165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C102-C101 = C107-C101
 1.51 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C201(0.5) H20A(0.5) H20B(0.5) H20C(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5)
5.a Riding coordinates:
 C202(H20C,H20D), C202(H20E,H20F)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Ternary CH refined with riding coordinates:
 N101(H101), N102(H102), N201(H201)
5.d Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C101(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C105(H10G,
 H10H), C106(H10I,H10J), C107(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B),
 C111(H11C,H11D), C204(H20G,H20H), C205(H20I,H20J), C206(H20K,H20L)
5.e Aromatic/amide H refined with riding coordinates:
 C3A(H3A)
5.f Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C2AC(H2AA,H2AB,H2AC), C5A(H5AA,H5AB,H5AC), C4AC(H4AA,
 H4AB,H4AC)
5.g Idealised tetrahedral OH refined as rotating group:
 O106(H106), O111(H111), O206(H206)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.750000 0.44024(2) 0.375000 0.02638(15) Uani 1 2 d S TU P . .
Gd2 Gd 0.82653(2) 0.63723(2) 0.44345(2) 0.03080(13) Uani 1 1 d . U . . .
Co1 Co 0.81459(5) 0.50935(5) 0.45466(5) 0.0334(3) Uani 1 1 d . U . . .
Co2 Co 0.750000 0.71118(6) 0.375000 0.0256(4) Uani 1 2 d S TU P . .
O2AC O 0.6979(3) 0.3689(3) 0.3442(3) 0.0357(15) Uani 1 1 d . U . . .
O1W O 0.8195(3) 0.5990(2) 0.3644(2) 0.0320(15) Uani 1 1 d . U . . .
H1WA H 0.792832 0.610618 0.347948 0.048 Uiso 1 1 d GR . . . .
H1WB H 0.816029 0.565657 0.366759 0.048 Uiso 1 1 d GR . . . .
O1A O 0.8163(3) 0.7150(3) 0.4888(2) 0.0381(16) Uani 1 1 d . U . . .
O1AC O 0.6885(3) 0.3901(3) 0.4215(2) 0.0368(16) Uani 1 1 d . U . . .
O2A O 0.8285(4) 0.6215(3) 0.5287(3) 0.061(2) Uani 1 1 d . U . . .
O3AC O 0.9104(3) 0.6595(3) 0.4362(4) 0.059(2) Uani 1 1 d . U . . .
O4AC O 0.9923(4) 0.6605(4) 0.4248(5) 0.085(3) Uani 1 1 d . U . . .
O104 O 0.7602(3) 0.4633(3) 0.4557(2) 0.0364(16) Uani 1 1 d . U . . .
O105 O 0.7708(3) 0.5663(2) 0.4528(2) 0.0322(14) Uani 1 1 d . U . . .
O106 O 0.7250(5) 0.4775(4) 0.5997(4) 0.088(4) Uani 1 1 d . U . . .
H106 H 0.701212 0.474830 0.618491 0.133 Uiso 1 1 calc GR . . . .
O109 O 0.8166(2) 0.4987(2) 0.3845(2) 0.0293(14) Uani 1 1 d . U . . .
O110 O 0.8676(3) 0.5568(2) 0.4518(3) 0.0401(16) Uani 1 1 d . U . . .
O111 O 0.9306(4) 0.4003(4) 0.3965(5) 0.083(4) Uani 1 1 d . U . . .
H111 H 0.954813 0.381309 0.397373 0.125 Uiso 1 1 calc GR . . . .
O204 O 0.7426(2) 0.6631(2) 0.4274(2) 0.0290(13) Uani 1 1 d . U . . .
O205 O 0.6801(2) 0.7080(2) 0.3627(2) 0.0305(14) Uani 1 1 d . U . . .
O206 O 0.6993(3) 0.7744(3) 0.5244(3) 0.0443(18) Uani 1 1 d . U . . .
H206 H 0.685164 0.778639 0.550635 0.066 Uiso 1 1 calc GR . . . .
N101 N 0.8032(4) 0.5157(3) 0.5236(3) 0.047(2) Uani 1 1 d . U . . .
H101 H 0.814957 0.549172 0.533068 0.057 Uiso 1 1 calc R . . . .
N102 N 0.8669(4) 0.4583(3) 0.4532(3) 0.043(2) Uani 1 1 d . U . . .
H102 H 0.852187 0.428420 0.438091 0.051 Uiso 1 1 calc R . . . .
N201 N 0.7349(3) 0.7582(3) 0.4272(3) 0.0326(17) Uani 1 1 d . U . . .
H201 H 0.761012 0.753500 0.452029 0.039 Uiso 1 1 calc R . . . .
C3A C 0.8419(9) 0.6987(6) 0.5693(6) 0.103(7) Uani 1 1 d . U . . .
H3A H 0.853209 0.713342 0.598094 0.123 Uiso 1 1 calc R . . . .
C2A C 0.8273(6) 0.7300(4) 0.5309(4) 0.052(3) Uani 1 1 d . U . . .
C1A C 0.8224(6) 0.7873(5) 0.5403(5) 0.062(4) Uani 1 1 d . U . . .
H1AA H 0.839812 0.805401 0.515203 0.093 Uiso 1 1 calc GR . . . .
H1AB H 0.836750 0.795296 0.571555 0.093 Uiso 1 1 calc GR . . . .
H1AC H 0.787574 0.796594 0.540129 0.093 Uiso 1 1 calc GR . . . .
C1AC C 0.6814(4) 0.3593(4) 0.3877(4) 0.037(2) Uani 1 1 d . U . . .
C4A C 0.8404(8) 0.6485(5) 0.5663(5) 0.081(5) Uani 1 1 d . U . . .
C2AC C 0.6554(5) 0.3111(5) 0.3966(5) 0.054(3) Uani 1 1 d . U . . .
H2AA H 0.634278 0.303342 0.369128 0.081 Uiso 1 1 calc GR . . . .
H2AB H 0.635199 0.313748 0.425500 0.081 Uiso 1 1 calc GR . . . .
H2AC H 0.679726 0.284880 0.400758 0.081 Uiso 1 1 calc GR . . . .
C201 C 0.7730(9) 0.8294(10) 0.3862(9) 0.051(6) Uiso 0.5 1 d . U . A -1
H20A H 0.804173 0.815809 0.398895 0.061 Uiso 0.5 1 calc R . . A -1
H20B H 0.775384 0.865670 0.387511 0.061 Uiso 0.5 1 calc R . . A -1
C5A C 0.8573(8) 0.6157(8) 0.6103(7) 0.106(6) Uiso 1 1 d . U . . .
H5AA H 0.828343 0.605544 0.628709 0.159 Uiso 1 1 calc GR . . . .
H5AB H 0.879378 0.634743 0.630833 0.159 Uiso 1 1 calc GR . . . .
H5AC H 0.874510 0.586453 0.598451 0.159 Uiso 1 1 calc GR . . . .
C3AC C 0.9521(5) 0.6531(5) 0.4512(5) 0.055(3) Uani 1 1 d . U . . .
C4AC C 0.9626(6) 0.6356(7) 0.5025(6) 0.080(4) Uani 1 1 d . U . . .
H4AA H 0.932565 0.638369 0.521694 0.119 Uiso 1 1 calc GR . . . .
H4AB H 0.988444 0.656033 0.516596 0.119 Uiso 1 1 calc GR . . . .
H4AC H 0.973368 0.601227 0.501800 0.119 Uiso 1 1 calc GR . . . .
C101 C 0.8776(6) 0.4720(6) 0.5460(5) 0.082(5) Uani 1 1 d D U . . .
H10A H 0.892946 0.456834 0.574569 0.098 Uiso 1 1 calc R . . . .
H10B H 0.892996 0.504746 0.542004 0.098 Uiso 1 1 calc R . . . .
C102 C 0.8254(6) 0.4804(5) 0.5577(5) 0.064(3) Uani 1 1 d D U . . .
H10C H 0.822617 0.493491 0.590648 0.076 Uiso 1 1 calc R . . . .
H10D H 0.807325 0.448846 0.556270 0.076 Uiso 1 1 calc R . . . .
C103 C 0.7470(5) 0.5179(4) 0.5226(4) 0.045(2) Uani 1 1 d . U . . .
C104 C 0.7292(5) 0.4696(4) 0.4967(4) 0.045(3) Uani 1 1 d . U . . .
H10E H 0.732177 0.440960 0.518454 0.054 Uiso 1 1 calc R . . . .
H10F H 0.694394 0.472770 0.486795 0.054 Uiso 1 1 calc R . . . .
C105 C 0.7360(4) 0.5624(4) 0.4913(4) 0.036(2) Uani 1 1 d . U . . .
H10G H 0.702399 0.559395 0.477897 0.043 Uiso 1 1 calc R . . . .
H10H H 0.737216 0.592592 0.511011 0.043 Uiso 1 1 calc R . . . .
C106 C 0.7214(6) 0.5240(5) 0.5739(4) 0.063(4) Uani 1 1 d . U . . .
H10I H 0.737934 0.550342 0.592229 0.076 Uiso 1 1 calc R . . . .
H10J H 0.686396 0.533144 0.569774 0.076 Uiso 1 1 calc R . . . .
C107 C 0.8931(5) 0.4405(4) 0.5021(5) 0.052(3) Uani 1 1 d D U . . .
H10K H 0.884358 0.405702 0.508178 0.062 Uiso 1 1 calc R . . . .
H10L H 0.929187 0.442406 0.498160 0.062 Uiso 1 1 calc R . . . .
C108 C 0.9003(4) 0.4814(4) 0.4162(4) 0.043(2) Uani 1 1 d . U . . .
C109 C 0.8680(4) 0.4880(4) 0.3706(4) 0.038(2) Uani 1 1 d . U . . .
H10M H 0.881089 0.515285 0.350930 0.046 Uiso 1 1 calc R . . . .
H10N H 0.869080 0.457549 0.351112 0.046 Uiso 1 1 calc R . . . .
C110 C 0.9131(4) 0.5338(4) 0.4363(5) 0.048(3) Uani 1 1 d . U . . .
H11A H 0.936118 0.530914 0.463567 0.058 Uiso 1 1 calc R . . . .
H11B H 0.928882 0.553913 0.411071 0.058 Uiso 1 1 calc R . . . .
C111 C 0.9468(5) 0.4502(5) 0.4051(6) 0.061(4) Uani 1 1 d . U . . .
H11C H 0.963879 0.463341 0.376493 0.073 Uiso 1 1 calc R . . . .
H11D H 0.969866 0.451225 0.432510 0.073 Uiso 1 1 calc R . . . .
C202 C 0.7323(4) 0.8134(4) 0.4174(4) 0.042(3) Uani 1 1 d . U . . .
H20C H 0.733723 0.831168 0.448328 0.051 Uiso 0.5 1 d R . . A 1
H20D H 0.701103 0.821358 0.400928 0.051 Uiso 0.5 1 d R . . A 1
H20E H 0.763353 0.828168 0.429068 0.051 Uiso 0.5 1 d R . . A 2
H20F H 0.704343 0.826948 0.435898 0.051 Uiso 0.5 1 d R . . A 2
C203 C 0.6889(4) 0.7330(4) 0.4464(4) 0.034(2) Uani 1 1 d . U . . .
C204 C 0.7073(4) 0.6816(4) 0.4631(4) 0.034(2) Uani 1 1 d . U . . .
H20G H 0.723326 0.684324 0.494785 0.041 Uiso 1 1 calc R . . . .
H20H H 0.679182 0.658631 0.465929 0.041 Uiso 1 1 calc R . . . .
C205 C 0.6528(4) 0.7259(4) 0.4031(4) 0.035(2) Uani 1 1 d . U . . .
H20I H 0.626705 0.702132 0.411661 0.042 Uiso 1 1 calc R . . . .
H20J H 0.637033 0.757650 0.394943 0.042 Uiso 1 1 calc R . . . .
C206 C 0.6636(4) 0.7609(4) 0.4885(4) 0.040(2) Uani 1 1 d . U . . .
H20K H 0.647283 0.790857 0.476150 0.048 Uiso 1 1 calc R . . . .
H20L H 0.638114 0.739633 0.503104 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Co1 3.3324(14) 5_655 ?
Gd1 Co1 3.3324(14) . ?
Gd1 O2AC 2.500(7) 5_655 ?
Gd1 O2AC 2.500(7) . ?
Gd1 O1AC 2.467(7) . ?
Gd1 O1AC 2.467(7) 5_655 ?
Gd1 O104 2.309(7) 5_655 ?
Gd1 O104 2.309(7) . ?
Gd1 O109 2.375(6) 5_655 ?
Gd1 O109 2.375(6) . ?
Gd1 C1AC 2.848(10) 5_655 ?
Gd1 C1AC 2.848(10) . ?
Gd2 Co1 3.4355(14) . ?
Gd2 Co2 3.3984(11) . ?
Gd2 O1W 2.398(6) . ?
Gd2 O1A 2.431(7) . ?
Gd2 O2A 2.370(8) . ?
Gd2 O3AC 2.321(8) . ?
Gd2 O105 2.417(7) . ?
Gd2 O110 2.418(6) . ?
Gd2 O204 2.380(7) . ?
Gd2 O205 2.440(6) 5_655 ?
Co1 O104 1.900(7) . ?
Co1 O105 1.914(6) . ?
Co1 O109 1.943(7) . ?
Co1 O110 1.897(7) . ?
Co1 N101 1.919(9) . ?
Co1 N102 1.948(9) . ?
Co2 O204 1.932(6) . ?
Co2 O204 1.932(6) 5_655 ?
Co2 O205 1.894(6) 5_655 ?
Co2 O205 1.894(6) . ?
Co2 N201 1.942(8) . ?
Co2 N201 1.942(8) 5_655 ?
O2AC C1AC 1.295(12) . ?
O1W H1WA 0.8974 . ?
O1W H1WB 0.8952 . ?
O1A C2A 1.252(13) . ?
O1AC C1AC 1.250(13) . ?
O2A C4A 1.295(15) . ?
O3AC C3AC 1.198(15) . ?
O4AC C3AC 1.306(17) . ?
O104 C104 1.403(13) . ?
O105 C105 1.407(11) . ?
O106 H106 0.8200 . ?
O106 C106 1.429(15) . ?
O109 C109 1.449(12) . ?
O110 C110 1.421(13) . ?
O111 H111 0.8200 . ?
O111 C111 1.419(15) . ?
O204 C204 1.444(11) . ?
O205 C205 1.406(11) . ?
O206 H206 0.8200 . ?
O206 C206 1.414(13) . ?
N101 H101 0.9800 . ?
N101 C102 1.450(15) . ?
N101 C103 1.499(17) . ?
N102 H102 0.9800 . ?
N102 C107 1.582(15) . ?
N102 C108 1.481(15) . ?
N201 H201 0.9800 . ?
N201 C202 1.497(13) . ?
N201 C203 1.494(12) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.398(19) . ?
C3A C4A 1.342(19) . ?
C2A C1A 1.553(16) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1AC C2AC 1.480(15) . ?
C4A C5A 1.55(2) . ?
C2AC H2AA 0.9600 . ?
C2AC H2AB 0.9600 . ?
C2AC H2AC 0.9600 . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.45(3) . ?
C201 C202 1.53(3) 5_655 ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C3AC C4AC 1.50(2) . ?
C4AC H4AA 0.9600 . ?
C4AC H4AB 0.9600 . ?
C4AC H4AC 0.9600 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.445(18) . ?
C101 C107 1.523(15) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.544(15) . ?
C103 C105 1.493(14) . ?
C103 C106 1.568(15) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 C109 1.526(16) . ?
C108 C110 1.539(14) . ?
C108 C111 1.523(16) . ?
C109 H10M 0.9700 . ?
C109 H10N 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C202 H20C 0.9703 . ?
C202 H20D 0.9694 . ?
C202 H20E 0.9701 . ?
C202 H20F 0.9702 . ?
C203 C204 1.524(14) . ?
C203 C205 1.538(14) . ?
C203 C206 1.529(14) . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?

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
Co1 Gd1 Co1 112.91(5) . 5_655 ?
O2AC Gd1 Co1 158.03(16) . . ?
O2AC Gd1 Co1 85.02(16) 5_655 . ?
O2AC Gd1 Co1 158.03(16) 5_655 5_655 ?
O2AC Gd1 Co1 85.02(16) . 5_655 ?
O2AC Gd1 O2AC 81.0(3) . 5_655 ?
O2AC Gd1 C1AC 27.0(3) 5_655 5_655 ?
O2AC Gd1 C1AC 27.0(3) . . ?
O2AC Gd1 C1AC 74.8(3) . 5_655 ?
O2AC Gd1 C1AC 74.8(3) 5_655 . ?
O1AC Gd1 Co1 107.77(17) . . ?
O1AC Gd1 Co1 107.06(17) 5_655 . ?
O1AC Gd1 Co1 107.77(17) 5_655 5_655 ?
O1AC Gd1 Co1 107.06(17) . 5_655 ?
O1AC Gd1 O2AC 77.5(2) . 5_655 ?
O1AC Gd1 O2AC 52.7(2) 5_655 5_655 ?
O1AC Gd1 O2AC 77.5(2) 5_655 . ?
O1AC Gd1 O2AC 52.6(2) . . ?
O1AC Gd1 O1AC 114.4(3) . 5_655 ?
O1AC Gd1 C1AC 26.0(3) . . ?
O1AC Gd1 C1AC 26.0(3) 5_655 5_655 ?
O1AC Gd1 C1AC 94.5(3) 5_655 . ?
O1AC Gd1 C1AC 94.5(3) . 5_655 ?
O104 Gd1 Co1 33.54(18) 5_655 5_655 ?
O104 Gd1 Co1 122.65(18) 5_655 . ?
O104 Gd1 Co1 122.65(18) . 5_655 ?
O104 Gd1 Co1 33.54(18) . . ?
O104 Gd1 O2AC 79.3(2) . 5_655 ?
O104 Gd1 O2AC 126.2(2) . . ?
O104 Gd1 O2AC 79.3(2) 5_655 . ?
O104 Gd1 O2AC 126.2(2) 5_655 5_655 ?
O104 Gd1 O1AC 124.0(2) . 5_655 ?
O104 Gd1 O1AC 74.3(2) 5_655 5_655 ?
O104 Gd1 O1AC 124.0(2) 5_655 . ?
O104 Gd1 O1AC 74.3(2) . . ?
O104 Gd1 O104 149.1(3) . 5_655 ?
O104 Gd1 O109 91.0(2) 5_655 . ?
O104 Gd1 O109 91.0(2) . 5_655 ?
O104 Gd1 O109 68.5(2) . . ?
O104 Gd1 O109 68.5(2) 5_655 5_655 ?
O104 Gd1 C1AC 99.2(3) 5_655 5_655 ?
O104 Gd1 C1AC 104.1(3) . 5_655 ?
O104 Gd1 C1AC 104.1(3) 5_655 . ?
O104 Gd1 C1AC 99.2(3) . . ?
O109 Gd1 Co1 34.97(16) 5_655 5_655 ?
O109 Gd1 Co1 34.97(16) . . ?
O109 Gd1 Co1 95.45(16) 5_655 . ?
O109 Gd1 Co1 95.45(16) . 5_655 ?
O109 Gd1 O2AC 161.8(2) 5_655 5_655 ?
O109 Gd1 O2AC 92.7(2) . 5_655 ?
O109 Gd1 O2AC 161.8(2) . . ?
O109 Gd1 O2AC 92.7(2) 5_655 . ?
O109 Gd1 O1AC 142.7(2) . . ?
O109 Gd1 O1AC 85.1(2) 5_655 . ?
O109 Gd1 O1AC 85.1(2) . 5_655 ?
O109 Gd1 O1AC 142.7(2) 5_655 5_655 ?
O109 Gd1 O109 98.1(3) 5_655 . ?
O109 Gd1 C1AC 164.3(3) . . ?
O109 Gd1 C1AC 91.8(3) . 5_655 ?
O109 Gd1 C1AC 164.3(3) 5_655 5_655 ?
O109 Gd1 C1AC 91.8(3) 5_655 . ?
C1AC Gd1 Co1 132.1(2) 5_655 5_655 ?
C1AC Gd1 Co1 99.6(2) 5_655 . ?
C1AC Gd1 Co1 132.1(2) . . ?
C1AC Gd1 Co1 99.6(2) . 5_655 ?
C1AC Gd1 C1AC 81.5(4) . 5_655 ?
Co2 Gd2 Co1 124.66(4) . . ?
O1W Gd2 Co1 69.64(16) . . ?
O1W Gd2 Co2 72.69(16) . . ?
O1W Gd2 O1A 144.5(2) . . ?
O1W Gd2 O105 73.5(2) . . ?
O1W Gd2 O110 75.1(2) . . ?
O1W Gd2 O205 75.8(2) . 5_655 ?
O1A Gd2 Co1 142.10(17) . . ?
O1A Gd2 Co2 73.78(18) . . ?
O1A Gd2 O205 69.8(2) . 5_655 ?
O2A Gd2 Co1 74.9(2) . . ?
O2A Gd2 Co2 131.1(2) . . ?
O2A Gd2 O1W 144.5(3) . . ?
O2A Gd2 O1A 69.5(3) . . ?
O2A Gd2 O105 76.8(3) . . ?
O2A Gd2 O110 75.0(3) . . ?
O2A Gd2 O204 104.7(3) . . ?
O2A Gd2 O205 139.3(3) . 5_655 ?
O3AC Gd2 Co1 110.5(2) . . ?
O3AC Gd2 Co2 112.4(2) . . ?
O3AC Gd2 O1W 96.1(3) . . ?
O3AC Gd2 O1A 86.2(3) . . ?
O3AC Gd2 O2A 96.2(4) . . ?
O3AC Gd2 O105 143.2(3) . . ?
O3AC Gd2 O110 78.4(3) . . ?
O3AC Gd2 O204 144.5(2) . . ?
O3AC Gd2 O205 79.5(3) . 5_655 ?
O105 Gd2 Co1 32.67(15) . . ?
O105 Gd2 Co2 98.25(16) . . ?
O105 Gd2 O1A 122.9(2) . . ?
O105 Gd2 O110 64.8(2) . . ?
O105 Gd2 O205 128.8(2) . 5_655 ?
O110 Gd2 Co1 32.26(17) . . ?
O110 Gd2 Co2 146.89(17) . . ?
O110 Gd2 O1A 139.3(2) . . ?
O110 Gd2 O205 141.0(2) . 5_655 ?
O204 Gd2 Co1 102.54(15) . . ?
O204 Gd2 Co2 33.56(14) . . ?
O204 Gd2 O1W 83.3(2) . . ?
O204 Gd2 O1A 75.1(2) . . ?
O204 Gd2 O105 70.7(2) . . ?
O204 Gd2 O110 134.4(2) . . ?
O204 Gd2 O205 65.9(2) . 5_655 ?
O205 Gd2 Co1 144.71(15) 5_655 . ?
O205 Gd2 Co2 32.94(15) 5_655 . ?
Gd1 Co1 Gd2 122.51(4) . . ?
O104 Co1 Gd1 42.2(2) . . ?
O104 Co1 Gd2 135.4(2) . . ?
O104 Co1 O105 92.7(3) . . ?
O104 Co1 O109 86.7(3) . . ?
O104 Co1 N101 85.5(4) . . ?
O104 Co1 N102 95.5(4) . . ?
O105 Co1 Gd1 96.1(2) . . ?
O105 Co1 Gd2 42.9(2) . . ?
O105 Co1 O109 96.1(3) . . ?
O105 Co1 N101 81.9(3) . . ?
O105 Co1 N102 171.4(4) . . ?
O109 Co1 Gd1 44.49(19) . . ?
O109 Co1 Gd2 93.11(19) . . ?
O109 Co1 N102 81.8(3) . . ?
O110 Co1 Gd1 136.5(2) . . ?
O110 Co1 Gd2 42.9(2) . . ?
O110 Co1 O104 177.8(3) . . ?
O110 Co1 O105 85.7(3) . . ?
O110 Co1 O109 92.0(3) . . ?
O110 Co1 N101 95.8(4) . . ?
O110 Co1 N102 86.0(3) . . ?
N101 Co1 Gd1 127.6(3) . . ?
N101 Co1 Gd2 90.9(3) . . ?
N101 Co1 O109 171.8(4) . . ?
N101 Co1 N102 101.2(4) . . ?
N102 Co1 Gd1 88.3(3) . . ?
N102 Co1 Gd2 128.6(3) . . ?
Gd2 Co2 Gd2 109.13(5) . 5_655 ?
O204 Co2 Gd2 87.94(19) . 5_655 ?
O204 Co2 Gd2 87.94(19) 5_655 . ?
O204 Co2 Gd2 42.92(19) . . ?
O204 Co2 Gd2 42.92(19) 5_655 5_655 ?
O204 Co2 O204 97.0(4) 5_655 . ?
O204 Co2 N201 173.9(3) 5_655 . ?
O204 Co2 N201 82.0(3) . . ?
O204 Co2 N201 82.0(3) 5_655 5_655 ?
O204 Co2 N201 173.9(3) . 5_655 ?
O205 Co2 Gd2 44.48(19) . 5_655 ?
O205 Co2 Gd2 131.4(2) 5_655 5_655 ?
O205 Co2 Gd2 44.48(19) 5_655 . ?
O205 Co2 Gd2 131.4(2) . . ?
O205 Co2 O204 90.1(3) 5_655 5_655 ?
O205 Co2 O204 86.5(3) . 5_655 ?
O205 Co2 O204 90.1(3) . . ?
O205 Co2 O204 86.5(3) 5_655 . ?
O205 Co2 O205 174.9(4) . 5_655 ?
O205 Co2 N201 95.8(3) 5_655 . ?
O205 Co2 N201 95.8(3) . 5_655 ?
O205 Co2 N201 87.5(3) . . ?
O205 Co2 N201 87.5(3) 5_655 5_655 ?
N201 Co2 Gd2 95.3(2) . . ?
N201 Co2 Gd2 130.9(2) . 5_655 ?
N201 Co2 Gd2 95.3(2) 5_655 5_655 ?
N201 Co2 Gd2 130.9(2) 5_655 . ?
N201 Co2 N201 99.7(5) . 5_655 ?
C1AC O2AC Gd1 91.6(6) . . ?
Gd2 O1W H1WA 111.6 . . ?
Gd2 O1W H1WB 111.4 . . ?
H1WA O1W H1WB 107.2 . . ?
C2A O1A Gd2 135.8(8) . . ?
C1AC O1AC Gd1 94.3(6) . . ?
C4A O2A Gd2 133.7(9) . . ?
C3AC O3AC Gd2 145.8(9) . . ?
Co1 O104 Gd1 104.3(3) . . ?
C104 O104 Gd1 136.7(7) . . ?
C104 O104 Co1 112.6(6) . . ?
Co1 O105 Gd2 104.4(3) . . ?
C105 O105 Gd2 122.9(6) . . ?
C105 O105 Co1 108.9(6) . . ?
C106 O106 H106 109.5 . . ?
Co1 O109 Gd1 100.5(3) . . ?
C109 O109 Gd1 123.2(5) . . ?
C109 O109 Co1 108.3(6) . . ?
Co1 O110 Gd2 104.9(3) . . ?
C110 O110 Gd2 137.7(7) . . ?
C110 O110 Co1 111.1(6) . . ?
C111 O111 H111 109.5 . . ?
Co2 O204 Gd2 103.5(3) . . ?
C204 O204 Gd2 125.9(6) . . ?
C204 O204 Co2 110.0(5) . . ?
Co2 O205 Gd2 102.6(3) . 5_655 ?
C205 O205 Gd2 136.0(6) . 5_655 ?
C205 O205 Co2 110.8(6) . . ?
C206 O206 H206 109.5 . . ?
Co1 N101 H101 106.8 . . ?
C102 N101 Co1 120.7(8) . . ?
C102 N101 H101 106.8 . . ?
C102 N101 C103 116.4(10) . . ?
C103 N101 Co1 98.3(6) . . ?
C103 N101 H101 106.8 . . ?
Co1 N102 H102 106.8 . . ?
C107 N102 Co1 120.5(7) . . ?
C107 N102 H102 106.8 . . ?
C108 N102 Co1 98.9(6) . . ?
C108 N102 H102 106.8 . . ?
C108 N102 C107 116.1(9) . . ?
Co2 N201 H201 106.4 . . ?
C202 N201 Co2 120.8(7) . . ?
C202 N201 H201 106.4 . . ?
C203 N201 Co2 98.0(6) . . ?
C203 N201 H201 106.4 . . ?
C203 N201 C202 117.8(8) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C4A C3A C2A 122.9(13) . . ?
O1A C2A C3A 124.3(11) . . ?
O1A C2A C1A 116.7(11) . . ?
C3A C2A C1A 119.0(11) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O2AC C1AC Gd1 61.3(5) . . ?
O2AC C1AC C2AC 118.7(10) . . ?
O1AC C1AC Gd1 59.7(5) . . ?
O1AC C1AC O2AC 119.9(9) . . ?
O1AC C1AC C2AC 121.3(10) . . ?
C2AC C1AC Gd1 168.0(8) . . ?
O2A C4A C3A 127.4(13) . . ?
O2A C4A C5A 112.1(13) . . ?
C3A C4A C5A 120.4(14) . . ?
C1AC C2AC H2AA 109.5 . . ?
C1AC C2AC H2AB 109.5 . . ?
C1AC C2AC H2AC 109.5 . . ?
H2AA C2AC H2AB 109.5 . . ?
H2AA C2AC H2AC 109.5 . . ?
H2AB C2AC H2AC 109.5 . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.6 5_655 . ?
C202 C201 H20A 108.6 . . ?
C202 C201 H20B 108.6 5_655 . ?
C202 C201 H20B 108.6 . . ?
C202 C201 C202 114.5(17) . 5_655 ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O3AC C3AC O4AC 123.3(13) . . ?
O3AC C3AC C4AC 122.5(14) . . ?
O4AC C3AC C4AC 114.3(13) . . ?
C3AC C4AC H4AA 109.5 . . ?
C3AC C4AC H4AB 109.5 . . ?
C3AC C4AC H4AC 109.5 . . ?
H4AA C4AC H4AB 109.5 . . ?
H4AA C4AC H4AC 109.5 . . ?
H4AB C4AC H4AC 109.5 . . ?
H10A C101 H10B 106.7 . . ?
C102 C101 H10A 107.0 . . ?
C102 C101 H10B 107.0 . . ?
C102 C101 C107 121.3(14) . . ?
C107 C101 H10A 107.0 . . ?
C107 C101 H10B 107.0 . . ?
N101 C102 H10C 109.5 . . ?
N101 C102 H10D 109.5 . . ?
C101 C102 N101 110.6(12) . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
N101 C103 C104 106.4(9) . . ?
N101 C103 C106 115.0(10) . . ?
C104 C103 C106 111.3(10) . . ?
C105 C103 N101 103.7(9) . . ?
C105 C103 C104 109.8(9) . . ?
C105 C103 C106 110.3(9) . . ?
O104 C104 C103 106.6(9) . . ?
O104 C104 H10E 110.4 . . ?
O104 C104 H10F 110.4 . . ?
C103 C104 H10E 110.4 . . ?
C103 C104 H10F 110.4 . . ?
H10E C104 H10F 108.6 . . ?
O105 C105 C103 111.1(8) . . ?
O105 C105 H10G 109.4 . . ?
O105 C105 H10H 109.4 . . ?
C103 C105 H10G 109.4 . . ?
C103 C105 H10H 109.4 . . ?
H10G C105 H10H 108.0 . . ?
O106 C106 C103 108.8(10) . . ?
O106 C106 H10I 109.9 . . ?
O106 C106 H10J 109.9 . . ?
C103 C106 H10I 109.9 . . ?
C103 C106 H10J 109.9 . . ?
H10I C106 H10J 108.3 . . ?
N102 C107 H10K 109.1 . . ?
N102 C107 H10L 109.1 . . ?
C101 C107 N102 112.5(9) . . ?
C101 C107 H10K 109.1 . . ?
C101 C107 H10L 109.1 . . ?
H10K C107 H10L 107.8 . . ?
N102 C108 C109 105.6(9) . . ?
N102 C108 C110 105.4(9) . . ?
N102 C108 C111 113.5(10) . . ?
C109 C108 C110 108.2(9) . . ?
C111 C108 C109 111.0(10) . . ?
C111 C108 C110 112.7(9) . . ?
O109 C109 C108 109.9(9) . . ?
O109 C109 H10M 109.7 . . ?
O109 C109 H10N 109.7 . . ?
C108 C109 H10M 109.7 . . ?
C108 C109 H10N 109.7 . . ?
H10M C109 H10N 108.2 . . ?
O110 C110 C108 108.0(8) . . ?
O110 C110 H11A 110.1 . . ?
O110 C110 H11B 110.1 . . ?
C108 C110 H11A 110.1 . . ?
C108 C110 H11B 110.1 . . ?
H11A C110 H11B 108.4 . . ?
O111 C111 C108 107.2(10) . . ?
O111 C111 H11C 110.3 . . ?
O111 C111 H11D 110.3 . . ?
C108 C111 H11C 110.3 . . ?
C108 C111 H11D 110.3 . . ?
H11C C111 H11D 108.5 . . ?
N201 C202 C201 116.6(12) . 5_655 ?
N201 C202 H20C 108.8 . . ?
N201 C202 H20D 109.8 . . ?
N201 C202 H20E 107.5 . . ?
N201 C202 H20F 108.0 . . ?
C201 C202 N201 111.1(13) . . ?
C201 C202 C201 54.7(17) . 5_655 ?
C201 C202 H20C 110.1 . . ?
C201 C202 H20C 134.6 5_655 . ?
C201 C202 H20D 54.2 5_655 . ?
C201 C202 H20D 107.7 . . ?
H20C C202 H20D 109.4 . . ?
H20E C202 H20F 109.4 . . ?
N201 C203 C204 104.2(8) . . ?
N201 C203 C205 107.3(8) . . ?
N201 C203 C206 114.1(8) . . ?
C204 C203 C205 108.8(8) . . ?
C204 C203 C206 110.7(8) . . ?
C206 C203 C205 111.5(8) . . ?
O204 C204 C203 108.3(8) . . ?
O204 C204 H20G 110.0 . . ?
O204 C204 H20H 110.0 . . ?
C203 C204 H20G 110.0 . . ?
C203 C204 H20H 110.0 . . ?
H20G C204 H20H 108.4 . . ?
O205 C205 C203 108.9(8) . . ?
O205 C205 H20I 109.9 . . ?
O205 C205 H20J 109.9 . . ?
C203 C205 H20I 109.9 . . ?
C203 C205 H20J 109.9 . . ?
H20I C205 H20J 108.3 . . ?
O206 C206 C203 110.5(8) . . ?
O206 C206 H20K 109.6 . . ?
O206 C206 H20L 109.6 . . ?
C203 C206 H20K 109.6 . . ?
C203 C206 H20L 109.6 . . ?
H20K C206 H20L 108.1 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 Co1 O104 C104 -156.9(8) . . . . ?
Gd1 Co1 O110 Gd2 90.7(3) . . . . ?
Gd1 Co1 O110 C110 -66.7(8) . . . . ?
Gd1 O2AC C1AC O1AC 12.3(10) . . . . ?
Gd1 O2AC C1AC C2AC -166.3(9) . . . . ?
Gd1 O1AC C1AC O2AC -12.5(10) . . . . ?
Gd1 O1AC C1AC C2AC 166.1(10) . . . . ?
Gd1 O104 C104 C103 -138.1(8) . . . . ?
Gd1 O109 C109 C108 -108.4(8) . . . . ?
Gd2 Co1 O104 Gd1 91.1(3) . . . . ?
Gd2 Co1 O104 C104 -65.7(8) . . . . ?
Gd2 Co1 O110 C110 -157.4(9) . . . . ?
Gd2 Co2 O205 Gd2 -74.0(3) . . . 5_655 ?
Gd2 Co2 O205 C205 150.8(7) 5_655 . . . ?
Gd2 Co2 O205 C205 76.8(6) . . . . ?
Gd2 O1A C2A C3A -14(2) . . . . ?
Gd2 O1A C2A C1A 168.3(8) . . . . ?
Gd2 O2A C4A C3A 21(3) . . . . ?
Gd2 O2A C4A C5A -155.2(12) . . . . ?
Gd2 O3AC C3AC O4AC 153.7(12) . . . . ?
Gd2 O3AC C3AC C4AC -26(2) . . . . ?
Gd2 O105 C105 C103 -117.9(8) . . . . ?
Gd2 O110 C110 C108 -133.7(8) . . . . ?
Gd2 O204 C204 C203 124.3(7) . . . . ?
Gd2 O205 C205 C203 126.7(7) 5_655 . . . ?
Co1 O104 C104 C103 8.2(11) . . . . ?
Co1 O105 C105 C103 4.3(10) . . . . ?
Co1 O109 C109 C108 8.1(9) . . . . ?
Co1 O110 C110 C108 12.8(12) . . . . ?
Co1 N101 C102 C101 45.7(15) . . . . ?
Co1 N101 C103 C104 57.0(8) . . . . ?
Co1 N101 C103 C105 -58.8(8) . . . . ?
Co1 N101 C103 C106 -179.3(8) . . . . ?
Co1 N102 C107 C101 -7.6(15) . . . . ?
Co1 N102 C108 C109 -57.7(8) . . . . ?
Co1 N102 C108 C110 56.7(8) . . . . ?
Co1 N102 C108 C111 -179.5(8) . . . . ?
Co2 O204 C204 C203 -0.5(9) . . . . ?
Co2 O205 C205 C203 -10.0(9) . . . . ?
Co2 N201 C202 C201 -43.1(15) . . . . ?
Co2 N201 C202 C201 16.9(15) . . . 5_655 ?
Co2 N201 C203 C204 61.4(7) . . . . ?
Co2 N201 C203 C205 -53.8(8) . . . . ?
Co2 N201 C203 C206 -177.8(7) . . . . ?
O105 Co1 O104 Gd1 96.1(3) . . . . ?
O105 Co1 O104 C104 -60.8(7) . . . . ?
O105 Co1 O110 Gd2 -3.6(3) . . . . ?
O105 Co1 O110 C110 -161.0(8) . . . . ?
O109 Co1 O104 Gd1 0.1(3) . . . . ?
O109 Co1 O104 C104 -156.8(7) . . . . ?
O109 Co1 O110 Gd2 92.4(3) . . . . ?
O109 Co1 O110 C110 -65.0(8) . . . . ?
O204 Co2 O205 Gd2 10.1(3) 5_655 . . 5_655 ?
O204 Co2 O205 Gd2 -86.9(3) . . . 5_655 ?
O204 Co2 O205 C205 160.9(6) 5_655 . . . ?
O204 Co2 O205 C205 63.9(6) . . . . ?
N101 Co1 O104 Gd1 177.8(4) . . . . ?
N101 Co1 O104 C104 20.9(7) . . . . ?
N101 Co1 O110 Gd2 -85.0(4) . . . . ?
N101 Co1 O110 C110 117.6(8) . . . . ?
N101 C103 C104 O104 -44.2(11) . . . . ?
N101 C103 C105 O105 36.6(11) . . . . ?
N101 C103 C106 O106 -73.3(14) . . . . ?
N102 Co1 O104 Gd1 -81.4(4) . . . . ?
N102 Co1 O104 C104 121.8(7) . . . . ?
N102 Co1 O110 Gd2 174.0(4) . . . . ?
N102 Co1 O110 C110 16.7(8) . . . . ?
N102 C108 C109 O109 33.4(10) . . . . ?
N102 C108 C110 O110 -47.6(12) . . . . ?
N102 C108 C111 O111 48.8(15) . . . . ?
N201 Co2 O205 Gd2 -168.9(3) . . . 5_655 ?
N201 Co2 O205 Gd2 91.6(3) 5_655 . . 5_655 ?
N201 Co2 O205 C205 -117.6(6) 5_655 . . . ?
N201 Co2 O205 C205 -18.1(6) . . . . ?
N201 C203 C204 O204 -40.7(10) . . . . ?
N201 C203 C205 O205 44.4(10) . . . . ?
N201 C203 C206 O206 -48.5(11) . . . . ?
C2A C3A C4A O2A 4(4) . . . . ?
C2A C3A C4A C5A 180.0(19) . . . . ?
C4A C3A C2A O1A -8(3) . . . . ?
C4A C3A C2A C1A 170.5(19) . . . . ?
C102 N101 C103 C104 -73.4(11) . . . . ?
C102 N101 C103 C105 170.8(9) . . . . ?
C102 N101 C103 C106 50.4(13) . . . . ?
C102 C101 C107 N102 52.3(18) . . . . ?
C103 N101 C102 C101 164.4(11) . . . . ?
C104 C103 C105 O105 -76.8(12) . . . . ?
C104 C103 C106 O106 47.8(16) . . . . ?
C105 C103 C104 O104 67.4(12) . . . . ?
C105 C103 C106 O106 169.9(12) . . . . ?
C106 C103 C104 O104 -170.2(10) . . . . ?
C106 C103 C105 O105 160.2(10) . . . . ?
C107 N102 C108 C109 171.9(8) . . . . ?
C107 N102 C108 C110 -73.7(11) . . . . ?
C107 N102 C108 C111 50.1(12) . . . . ?
C107 C101 C102 N101 -73.8(17) . . . . ?
C108 N102 C107 C101 111.6(13) . . . . ?
C109 C108 C110 O110 65.0(12) . . . . ?
C109 C108 C111 O111 -69.9(14) . . . . ?
C110 C108 C109 O109 -79.0(11) . . . . ?
C110 C108 C111 O111 168.5(12) . . . . ?
C111 C108 C109 O109 156.8(9) . . . . ?
C111 C108 C110 O110 -171.9(11) . . . . ?
C202 N201 C203 C204 -167.4(8) . . . . ?
C202 N201 C203 C205 77.3(10) . . . . ?
C202 N201 C203 C206 -46.6(12) . . . . ?
C202 C201 C202 N201 73.1(18) 5_655 . . . ?
C202 C201 C202 C201 -35(2) 5_655 . . 5_655 ?
C203 N201 C202 C201 -162.9(13) . . . . ?
C203 N201 C202 C201 -102.9(14) . . . 5_655 ?
C204 C203 C205 O205 -67.7(10) . . . . ?
C204 C203 C206 O206 68.6(11) . . . . ?
C205 C203 C204 O204 73.4(10) . . . . ?
C205 C203 C206 O206 -170.2(8) . . . . ?
C206 C203 C204 O204 -163.8(8) . . . . ?
C206 C203 C205 O205 170.0(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 353 88 ' '
2 0.499 -0.027 0.174 5890 1772 ' '
3 0.500 0.000 0.750 353 88 ' '
4 0.000 0.500 0.250 353 88 ' '
5 0.500 0.500 0.500 353 88 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
