# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd7
_database_code_depnum_ccdc_archive 'CCDC 1458052'
_audit_update_record             
;
2016-03-06 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_audit_creation_date             2016-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H108 Gd7 O45, 6(C6 H16 N), 0.67(C6 H9 N3)'
_chemical_formula_sum            'C106 H210 Gd7 N8 O45'
_chemical_formula_weight         3417.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C106 H210 Gd7 N8 O45'
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'
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      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'y, x, z+1/2'
'-y, x-y, z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x, y, -z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, z'
'y, x, -z'

_cell_length_a                   16.9152(2)
_cell_length_b                   16.9152(2)
_cell_length_c                   31.3646(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7771.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19955
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      28.5760
_cell_measurement_theta_min      2.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            43084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.736
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 20.7409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2949   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   95.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2949   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   48.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3731   77.0000 -150.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0125463000
_diffrn_orient_matrix_UB_12      -0.0418845000
_diffrn_orient_matrix_UB_13      0.0103813000
_diffrn_orient_matrix_UB_21      -0.0045996000
_diffrn_orient_matrix_UB_22      -0.0211624000
_diffrn_orient_matrix_UB_23      -0.0200824000
_diffrn_orient_matrix_UB_31      0.0465394000
_diffrn_orient_matrix_UB_32      0.0117241000
_diffrn_orient_matrix_UB_33      0.0008152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5121
_reflns_number_total             5409
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         1.850
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 2209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.110
_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)+(0.0121P)²+34.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          
;       
The structure contains large solvent 
accessible voids. However, the location of discrete solvent molecules
could not be determined by simple refinement.
A red alert due to big solvent Voids was encountered during the check cif., 
we therefore SQUEEZE the data. A total of 107.4 electron counts were obtained, 
which correspond to approximately 5 acetonitrile solvent molecules 
(22 electron counts per molecule). The molecular formula is below amended 
to take into account all solvent molecules.

_chemical_formula_moiety
'C66 H108 Gd7 O45, 6(C6 H16 N), 5.67(C6 H9 N3)'
_chemical_formula_sum             'C136 H255 Gd7 N23 O45'
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12A-C11
 1.52 with sigma of 0.02
 C11-C14A
 1.52 with sigma of 0.02
 C10A-C11 = C11-C13A
 1.52 with sigma of 0.02
 C13A-C12A
 2.483 with sigma of 0.04
 C12A-C10A
 2.483 with sigma of 0.04
 C10A-C14A
 2.483 with sigma of 0.04
 C10A-C13A
 2.483 with sigma of 0.04
 C19-C18 \\sim C18-C20A \\sim C16-C15 \\sim C15-C17A \\sim C17B-C15 \\sim
C15-C16 \\sim C19-C18 \\sim C18-
 C20B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O2) = Uanis(O1)
Uanis(O4) = Uanis(O5)
Uanis(C20A) = Uanis(C20B)
Uanis(C12B) = Uanis(C13B) = Uanis(C14B)
Uanis(C14A) = Uanis(C12A) = Uanis(C13A)
Uanis(C9) = Uanis(C10)
4. Others
 Sof(O7B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C10B)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14B)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(H15A)=Sof(C17B)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(H18A)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(O7A)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C10A)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(H15)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(H18)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Fixed Sof: O4(0.5) C2(0.5) H4A(0.5) H4B(0.5) H4C(0.5) H9B(0.5) H9C(0.5)
 H13G(0.33333) H13H(0.33333) H13I(0.33333)
 Fixed X: C5(0.61762)
 Fixed Y: C5(0.55284)
 Fixed Z: C5(0.21272)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C15(H15A), C18(H18A), C18(H18)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
5.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F), C13A(H13A,H13B,H13C), C13B(H13D,
 H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C16(H16A,H16B,H16C),
 C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C19(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C20B(H20D,H20E,H20F), C13(H13G,H13H,H13I)
;
_atom_sites_solution_hydrogens   geom
_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 0.3333 0.6667 0.2500 0.01748(15) Uani 1 6 d S T P . .
Gd2 Gd 0.34510(2) 0.47001(2) 0.31279(2) 0.02545(9) Uani 1 1 d . . . . .
O1 O 0.2156(4) 0.5873(4) 0.30056(16) 0.0400(8) Uani 1 1 d . . . . .
O1OH O 0.2850(5) 0.4971(5) 0.2500 0.0219(14) Uani 1 2 d S T P A .
O2 O 0.1414(4) 0.5481(4) 0.36023(17) 0.0400(8) Uani 1 1 d . . . . .
O3 O 0.2262(4) 0.4863(4) 0.34227(17) 0.0400(8) Uani 1 1 d . . . . .
O4 O 0.4905(8) 0.4793(8) 0.3107(3) 0.0370(15) Uani 0.5 1 d . . . A .
O5 O 0.4434(6) 0.4870(6) 0.2500 0.0370(15) Uani 1 2 d S T P A .
O6 O 0.2635(5) 0.3225(4) 0.28539(18) 0.0512(16) Uani 1 1 d . . . . .
O7A O 0.4193(9) 0.3884(9) 0.3440(4) 0.042(3) Uani 0.487(8) 1 d . . . A 1
O7B O 0.2389(11) 0.2994(10) 0.4307(5) 0.065(4) Uani 0.513(8) 1 d . . . A 2
O8 O 0.3078(4) 0.3828(4) 0.37652(18) 0.0434(15) Uani 1 1 d . . . . .
C1 C 0.1945(6) 0.5397(6) 0.3347(2) 0.0327(18) Uani 1 1 d . . . . .
C2 C 0.5017(10) 0.4858(9) 0.2710(4) 0.024(3) Uani 0.5 1 d . . . A .
C3 C 0.5886(11) 0.4921(10) 0.2500 0.045(3) Uani 1 2 d S T P . .
C4 C 0.5621(11) 0.3923(12) 0.2500 0.090(6) Uani 1 2 d S T P A .
H4A H 0.5534 0.3704 0.2788 0.135 Uiso 0.5 1 calc GR . . B 1
H4B H 0.6097 0.3856 0.2369 0.135 Uiso 0.5 1 calc GR . . B 1
H4C H 0.5064 0.3577 0.2343 0.135 Uiso 0.5 1 calc GR . . B 1
C5 C 0.6176 0.5528 0.2127 0.086(10) Uani 0.487(8) 1 d . . . A 1
H5A H 0.5676 0.5326 0.1931 0.129 Uiso 0.487(8) 1 calc GR . . A 1
H5B H 0.6677 0.5516 0.1989 0.129 Uiso 0.487(8) 1 calc GR . . A 1
H5C H 0.6366 0.6140 0.2218 0.129 Uiso 0.487(8) 1 calc GR . . A 1
C6 C 0.6625(13) 0.5316(16) 0.2877(5) 0.053(5) Uani 0.513(8) 1 d . . . A 2
H6A H 0.6743 0.5914 0.2954 0.080 Uiso 0.513(8) 1 calc GR . . A 2
H6B H 0.7182 0.5352 0.2781 0.080 Uiso 0.513(8) 1 calc GR . . A 2
H6C H 0.6395 0.4919 0.3119 0.080 Uiso 0.513(8) 1 calc GR . . A 2
C7 C 0.2436(9) 0.2841(7) 0.2500 0.042(3) Uani 1 2 d S T P . .
C8 C 0.1961(9) 0.1793(7) 0.2500 0.046(3) Uani 1 2 d S T P . .
C9 C 0.2680(13) 0.1514(11) 0.2500 0.094(4) Uani 1 2 d S T P . .
H9A H 0.2390 0.0860 0.2500 0.141 Uiso 1 2 calc RS T P C 1
H9B H 0.3054 0.1752 0.2250 0.141 Uiso 0.5 1 calc R . . C 1
H9C H 0.3054 0.1752 0.2750 0.141 Uiso 0.5 1 calc R . . C 1
C10 C 0.1351(9) 0.1415(7) 0.2905(5) 0.094(4) Uani 1 1 d . . . . .
H10A H 0.1729 0.1616 0.3155 0.141 Uiso 1 1 calc GR . . . .
H10B H 0.1021 0.0760 0.2895 0.141 Uiso 1 1 calc GR . . . .
H10C H 0.0928 0.1636 0.2913 0.141 Uiso 1 1 calc GR . . . .
C10A C 0.3650(13) 0.3608(12) 0.3742(5) 0.041(4) Uani 0.487(8) 1 d D . . A 1
C10B C 0.3046(13) 0.3333(14) 0.4052(5) 0.045(5) Uani 0.513(8) 1 d . . . A 2
C11 C 0.3768(7) 0.3051(7) 0.4100(3) 0.054(3) Uani 1 1 d D . . . .
C12A C 0.4515(17) 0.3673(17) 0.4395(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H12A H 0.5072 0.4011 0.4238 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H12B H 0.4595 0.3318 0.4612 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H12C H 0.4357 0.4089 0.4526 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C12B C 0.467(2) 0.396(2) 0.4227(8) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H12D H 0.4928 0.4334 0.3979 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H12E H 0.5108 0.3805 0.4341 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H12F H 0.4537 0.4284 0.4437 0.119 Uiso 0.513(8) 1 calc GR . . A 2
C13A C 0.2863(14) 0.2506(19) 0.4348(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H13A H 0.2854 0.2863 0.4583 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H13B H 0.2813 0.1949 0.4452 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H13C H 0.2359 0.2365 0.4161 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C13B C 0.357(2) 0.2375(19) 0.4461(7) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H13D H 0.3407 0.2585 0.4714 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H13E H 0.4097 0.2324 0.4517 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H13F H 0.3067 0.1788 0.4382 0.119 Uiso 0.513(8) 1 calc GR . . A 2
C14A C 0.393(2) 0.2321(17) 0.3890(8) 0.087(6) Uani 0.487(8) 1 d D . . A 1
H14A H 0.3405 0.1925 0.3719 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H14B H 0.4012 0.1971 0.4107 0.131 Uiso 0.487(8) 1 calc GR . . A 1
H14C H 0.4459 0.2612 0.3713 0.131 Uiso 0.487(8) 1 calc GR . . A 1
C14B C 0.399(2) 0.2737(19) 0.3703(7) 0.079(5) Uani 0.513(8) 1 d . . . A 2
H14D H 0.3473 0.2177 0.3611 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H14E H 0.4496 0.2636 0.3755 0.119 Uiso 0.513(8) 1 calc GR . . A 2
H14F H 0.4159 0.3193 0.3486 0.119 Uiso 0.513(8) 1 calc GR . . A 2
N1 N 0.1461(6) 0.3879(6) 0.4149(2) 0.055(2) Uani 1 1 d . . . . .
H1A H 0.1621 0.4249 0.3924 0.066 Uiso 1 1 calc R . . . .
H1B H 0.1809 0.3622 0.4145 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0507(7) 0.3144(7) 0.4081(4) 0.069(3) Uani 1 1 d D . . . .
H15 H 0.0304 0.2690 0.4310 0.082 Uiso 0.487(8) 1 calc R . . A 1
H15A H 0.0045 0.3321 0.4129 0.082 Uiso 0.513(8) 1 calc R . . A 2
C16 C 0.0453(10) 0.2713(11) 0.3654(4) 0.108(6) Uani 1 1 d D . . . .
H16A H 0.0641 0.3168 0.3435 0.162 Uiso 1 1 calc GR . . . .
H16B H -0.0165 0.2240 0.3602 0.162 Uiso 1 1 calc GR . . . .
H16C H 0.0847 0.2457 0.3653 0.162 Uiso 1 1 calc GR . . . .
C17A C -0.0153(13) 0.3523(16) 0.4027(8) 0.067(7) Uani 0.487(8) 1 d D . . A 1
H17A H -0.0259 0.3710 0.4300 0.100 Uiso 0.487(8) 1 calc GR . . A 1
H17B H -0.0721 0.3056 0.3911 0.100 Uiso 0.487(8) 1 calc GR . . A 1
H17C H 0.0114 0.4037 0.3837 0.100 Uiso 0.487(8) 1 calc GR . . A 1
C17B C 0.044(2) 0.2389(18) 0.4375(9) 0.112(12) Uani 0.513(8) 1 d D . . A 2
H17D H 0.0900 0.2244 0.4300 0.169 Uiso 0.513(8) 1 calc GR . . A 2
H17E H -0.0154 0.1855 0.4344 0.169 Uiso 0.513(8) 1 calc GR . . A 2
H17F H 0.0522 0.2596 0.4665 0.169 Uiso 0.513(8) 1 calc GR . . A 2
C18 C 0.1707(9) 0.4460(9) 0.4535(3) 0.078(4) Uani 1 1 d D . . . .
H18A H 0.1442 0.4846 0.4471 0.093 Uiso 0.513(8) 1 calc R . . A 2
H18 H 0.1634 0.4046 0.4770 0.093 Uiso 0.487(8) 1 calc R . . A 1
C19 C 0.2704(9) 0.5138(9) 0.4529(3) 0.075(3) Uani 1 1 d D . . . .
H19A H 0.3044 0.4823 0.4534 0.113 Uiso 1 1 calc GR . . . .
H19B H 0.2860 0.5526 0.4775 0.113 Uiso 1 1 calc GR . . . .
H19C H 0.2851 0.5502 0.4275 0.113 Uiso 1 1 calc GR . . . .
C20A C 0.1181(18) 0.4862(19) 0.4661(8) 0.080(6) Uani 0.487(8) 1 d D . . A 1
H20A H 0.1242 0.5303 0.4451 0.120 Uiso 0.487(8) 1 calc GR . . A 1
H20B H 0.1395 0.5159 0.4931 0.120 Uiso 0.487(8) 1 calc GR . . A 1
H20C H 0.0551 0.4397 0.4684 0.120 Uiso 0.487(8) 1 calc GR . . A 1
C20B C 0.1238(17) 0.4019(18) 0.4933(7) 0.080(6) Uani 0.513(8) 1 d D . . A 2
H20D H 0.0595 0.3785 0.4900 0.120 Uiso 0.513(8) 1 calc GR . . A 2
H20E H 0.1467 0.4457 0.5160 0.120 Uiso 0.513(8) 1 calc GR . . A 2
H20F H 0.1347 0.3527 0.4998 0.120 Uiso 0.513(8) 1 calc GR . . A 2
N2 N 0.6667 0.3333 0.4450(7) 0.110(7) Uani 1 3 d S T P . .
C12 C 0.6667 0.3333 0.4099(7) 0.076(6) Uani 1 3 d S T P . .
C13 C 0.6667 0.3333 0.3644(8) 0.123(11) Uani 1 3 d S T P . .
H13G H 0.6450 0.3726 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1
H13H H 0.6274 0.2724 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1
H13I H 0.7276 0.3550 0.3542 0.185 Uiso 0.3333 1 calc GR . . D -1


_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 Gd2 3.9554(3) 11_565 ?
Gd1 Gd2 3.9554(3) 4_665 ?
Gd1 Gd2 3.9554(3) 2_565 ?
Gd1 O1 2.368(5) 10_665 ?
Gd1 O1 2.368(5) . ?
Gd1 O1 2.368(5) 2_565 ?
Gd1 O1 2.368(5) 7 ?
Gd1 O1 2.368(5) 11_565 ?
Gd1 O1 2.368(5) 4_665 ?
Gd1 O1OH 2.559(7) 2_565 ?
Gd1 O1OH 2.559(7) 4_665 ?
Gd1 O1OH 2.559(7) . ?
Gd2 O1 2.359(5) 4_665 ?
Gd2 O1OH 2.364(4) . ?
Gd2 O2 2.461(5) 4_665 ?
Gd2 O3 2.352(5) . ?
Gd2 O4 2.386(11) . ?
Gd2 O5 2.500(5) . ?
Gd2 O6 2.329(6) . ?
Gd2 O7A 2.486(10) . ?
Gd2 O8 2.375(5) . ?
Gd2 C1 2.819(8) 4_665 ?
Gd2 C2 2.847(13) . ?
Gd2 C10A 2.802(14) . ?
O1 Gd2 2.359(5) 11_565 ?
O1 C1 1.279(9) . ?
O1OH Gd2 2.364(4) 7 ?
O2 Gd2 2.461(5) 11_565 ?
O2 C1 1.263(9) . ?
O3 C1 1.283(9) . ?
O4 C2 1.256(16) . ?
O5 Gd2 2.500(5) 7 ?
O5 C2 1.195(15) 7 ?
O5 C2 1.195(15) . ?
O6 C7 1.244(7) . ?
O7A C10A 1.24(2) . ?
O7B C10B 1.25(2) . ?
O8 C10A 1.200(19) . ?
O8 C10B 1.212(17) . ?
C1 Gd2 2.819(8) 11_565 ?
C2 C2 1.32(3) 7 ?
C2 C3 1.564(17) . ?
C2 C5 1.780(16) 7 ?
C3 C2 1.564(17) 7 ?
C3 C4 1.51(2) . ?
C3 C5 1.469(8) 7 ?
C3 C5 1.469(8) . ?
C3 C6 1.60(2) . ?
C3 C6 1.60(2) 7 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O6 1.244(7) 7 ?
C7 C8 1.538(14) . ?
C8 C9 1.51(2) . ?
C8 C10 1.557(15) . ?
C8 C10 1.557(15) 7 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10A C11 1.542(15) . ?
C10B C11 1.523(19) . ?
C11 C12A 1.49(2) . ?
C11 C12B 1.58(3) . ?
C11 C13A 1.544(19) . ?
C11 C13B 1.52(2) . ?
C11 C14A 1.54(2) . ?
C11 C14B 1.48(3) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C15 1.479(13) . ?
N1 C18 1.483(14) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.504(14) . ?
C15 C17A 1.549(17) . ?
C15 C17B 1.531(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18 H18A 0.9800 . ?
C18 H18 0.9800 . ?
C18 C19 1.493(14) . ?
C18 C20A 1.419(18) . ?
C18 C20B 1.465(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
N2 C12 1.10(3) . ?
C12 C13 1.43(3) . ?
C13 H13G 0.9600 . ?
C13 H13H 0.9600 . ?
C13 H13I 0.9600 . ?

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
Gd2 Gd1 Gd2 59.720(9) 2_565 11_565 ?
Gd2 Gd1 Gd2 97.364(6) 11_565 4_665 ?
Gd2 Gd1 Gd2 128.605(3) 2_565 4_665 ?
O1 Gd1 Gd2 158.86(14) 4_665 2_565 ?
O1 Gd1 Gd2 103.78(14) 11_565 2_565 ?
O1 Gd1 Gd2 64.62(12) 11_565 11_565 ?
O1 Gd1 Gd2 64.62(12) 4_665 4_665 ?
O1 Gd1 Gd2 33.13(12) . 11_565 ?
O1 Gd1 Gd2 80.17(13) 2_565 4_665 ?
O1 Gd1 Gd2 33.13(12) 7 2_565 ?
O1 Gd1 Gd2 103.78(14) 10_665 4_665 ?
O1 Gd1 Gd2 105.42(16) 10_665 2_565 ?
O1 Gd1 Gd2 158.86(14) 7 4_665 ?
O1 Gd1 Gd2 103.78(14) 2_565 11_565 ?
O1 Gd1 Gd2 80.17(13) . 2_565 ?
O1 Gd1 Gd2 33.13(12) 11_565 4_665 ?
O1 Gd1 Gd2 80.17(13) 7 11_565 ?
O1 Gd1 Gd2 64.62(12) 2_565 2_565 ?
O1 Gd1 Gd2 158.86(14) 10_665 11_565 ?
O1 Gd1 Gd2 105.42(16) . 4_665 ?
O1 Gd1 Gd2 105.42(16) 4_665 11_565 ?
O1 Gd1 O1 80.1(2) . 11_565 ?
O1 Gd1 O1 80.1(2) 2_565 7 ?
O1 Gd1 O1 136.40(11) . 2_565 ?
O1 Gd1 O1 136.40(11) . 10_665 ?
O1 Gd1 O1 136.40(11) 7 4_665 ?
O1 Gd1 O1 84.1(3) . 7 ?
O1 Gd1 O1 84.1(3) 4_665 10_665 ?
O1 Gd1 O1 136.40(11) 11_565 7 ?
O1 Gd1 O1 80.1(2) 7 10_665 ?
O1 Gd1 O1 80.1(2) 11_565 4_665 ?
O1 Gd1 O1 84.1(3) 11_565 2_565 ?
O1 Gd1 O1 136.40(11) 11_565 10_665 ?
O1 Gd1 O1 80.1(2) 2_565 10_665 ?
O1 Gd1 O1 136.40(11) 2_565 4_665 ?
O1 Gd1 O1 80.1(2) . 4_665 ?
O1 Gd1 O1OH 137.90(15) . 4_665 ?
O1 Gd1 O1OH 66.45(16) 11_565 4_665 ?
O1 Gd1 O1OH 137.90(15) 11_565 . ?
O1 Gd1 O1OH 137.90(15) 7 4_665 ?
O1 Gd1 O1OH 137.90(15) 10_665 2_565 ?
O1 Gd1 O1OH 69.97(17) 11_565 2_565 ?
O1 Gd1 O1OH 66.45(16) 10_665 . ?
O1 Gd1 O1OH 66.45(16) 7 2_565 ?
O1 Gd1 O1OH 69.97(17) 2_565 2_565 ?
O1 Gd1 O1OH 66.45(16) 2_565 4_665 ?
O1 Gd1 O1OH 137.90(15) 2_565 . ?
O1 Gd1 O1OH 69.97(17) . . ?
O1 Gd1 O1OH 69.97(17) 4_665 4_665 ?
O1 Gd1 O1OH 69.97(17) 7 . ?
O1 Gd1 O1OH 66.45(16) 4_665 . ?
O1 Gd1 O1OH 66.45(16) . 2_565 ?
O1 Gd1 O1OH 69.97(17) 10_665 4_665 ?
O1 Gd1 O1OH 137.90(15) 4_665 2_565 ?
O1OH Gd1 Gd2 34.89(8) 2_565 2_565 ?
O1OH Gd1 Gd2 130.85(12) . 4_665 ?
O1OH Gd1 Gd2 34.89(8) 2_565 11_565 ?
O1OH Gd1 Gd2 99.56(13) . 2_565 ?
O1OH Gd1 Gd2 99.56(13) . 11_565 ?
O1OH Gd1 Gd2 130.85(12) 4_665 11_565 ?
O1OH Gd1 Gd2 130.85(12) 4_665 2_565 ?
O1OH Gd1 Gd2 34.90(8) 4_665 4_665 ?
O1OH Gd1 Gd2 99.56(13) 2_565 4_665 ?
O1OH Gd1 O1OH 119.998(1) 4_665 . ?
O1OH Gd1 O1OH 120.002(1) 2_565 4_665 ?
O1OH Gd1 O1OH 120.000(1) 2_565 . ?
O1 Gd2 O1OH 69.9(2) 4_665 . ?
O1 Gd2 O2 53.33(17) 4_665 4_665 ?
O1 Gd2 O4 91.3(3) 4_665 . ?
O1 Gd2 O5 79.9(3) 4_665 . ?
O1 Gd2 O7A 127.0(3) 4_665 . ?
O1 Gd2 O8 132.0(2) 4_665 . ?
O1 Gd2 C1 26.75(19) 4_665 4_665 ?
O1 Gd2 C2 85.3(3) 4_665 . ?
O1 Gd2 C10A 135.3(4) 4_665 . ?
O1OH Gd2 O2 123.0(2) . 4_665 ?
O1OH Gd2 O4 119.6(3) . . ?
O1OH Gd2 O5 69.37(19) . . ?
O1OH Gd2 O7A 145.3(3) . . ?
O1OH Gd2 O8 144.6(2) . . ?
O1OH Gd2 C1 96.6(2) . 4_665 ?
O1OH Gd2 C2 93.9(3) . . ?
O1OH Gd2 C10A 154.8(4) . . ?
O2 Gd2 O5 102.4(2) 4_665 . ?
O2 Gd2 O7A 82.6(3) 4_665 . ?
O2 Gd2 C1 26.59(19) 4_665 4_665 ?
O2 Gd2 C2 86.8(3) 4_665 . ?
O2 Gd2 C10A 82.2(4) 4_665 . ?
O3 Gd2 O1 83.6(2) . 4_665 ?
O3 Gd2 O1OH 80.14(19) . . ?
O3 Gd2 O2 88.4(2) . 4_665 ?
O3 Gd2 O4 156.5(3) . . ?
O3 Gd2 O5 148.8(2) . . ?
O3 Gd2 O7A 127.5(3) . . ?
O3 Gd2 O8 76.4(2) . . ?
O3 Gd2 C1 86.1(2) . 4_665 ?
O3 Gd2 C2 168.7(3) . . ?
O3 Gd2 C10A 101.5(4) . . ?
O4 Gd2 O2 70.4(3) . 4_665 ?
O4 Gd2 O5 50.7(3) . . ?
O4 Gd2 O7A 42.0(4) . . ?
O4 Gd2 C1 79.3(3) . 4_665 ?
O4 Gd2 C2 25.9(4) . . ?
O4 Gd2 C10A 66.6(5) . . ?
O5 Gd2 C1 90.8(3) . 4_665 ?
O5 Gd2 C2 24.7(3) . . ?
O5 Gd2 C10A 108.9(4) . . ?
O6 Gd2 O1 147.93(19) . 4_665 ?
O6 Gd2 O1OH 79.5(2) . . ?
O6 Gd2 O2 157.1(2) . 4_665 ?
O6 Gd2 O3 100.8(3) . . ?
O6 Gd2 O4 95.7(4) . . ?
O6 Gd2 O5 80.6(3) . . ?
O6 Gd2 O7A 75.2(4) . . ?
O6 Gd2 O8 79.3(2) . . ?
O6 Gd2 C1 171.3(2) . 4_665 ?
O6 Gd2 C2 87.5(3) . . ?
O6 Gd2 C10A 75.5(4) . . ?
O7A Gd2 O5 83.2(3) . . ?
O7A Gd2 C1 105.0(3) . 4_665 ?
O7A Gd2 C2 61.9(4) . . ?
O7A Gd2 C10A 26.2(5) . . ?
O8 Gd2 O2 82.6(2) . 4_665 ?
O8 Gd2 O4 90.5(3) . . ?
O8 Gd2 O5 133.6(2) . . ?
O8 Gd2 O7A 51.3(3) . . ?
O8 Gd2 C1 107.8(2) . 4_665 ?
O8 Gd2 C2 113.1(3) . . ?
O8 Gd2 C10A 25.1(4) . . ?
C1 Gd2 C2 85.0(3) 4_665 . ?
C10A Gd2 C1 108.6(4) . 4_665 ?
C10A Gd2 C2 88.0(5) . . ?
Gd2 O1 Gd1 113.6(2) 11_565 . ?
C1 O1 Gd1 144.0(5) . . ?
C1 O1 Gd2 97.1(4) . 11_565 ?
Gd2 O1OH Gd1 106.85(19) 7 . ?
Gd2 O1OH Gd1 106.85(19) . . ?
Gd2 O1OH Gd2 112.8(3) . 7 ?
C1 O2 Gd2 92.7(4) . 11_565 ?
C1 O3 Gd2 133.9(5) . . ?
C2 O4 Gd2 98.0(9) . . ?
Gd2 O5 Gd2 104.0(3) 7 . ?
C2 O5 Gd2 160.0(7) 7 . ?
C2 O5 Gd2 94.1(6) . . ?
C2 O5 Gd2 160.0(7) . 7 ?
C2 O5 Gd2 94.1(6) 7 7 ?
C2 O5 C2 66.9(12) . 7 ?
C7 O6 Gd2 138.5(6) . . ?
C10A O7A Gd2 91.4(10) . . ?
C10A O8 Gd2 97.8(8) . . ?
C10B O8 Gd2 163.8(9) . . ?
O1 C1 Gd2 56.1(4) . 11_565 ?
O1 C1 O3 121.0(7) . . ?
O2 C1 Gd2 60.7(4) . 11_565 ?
O2 C1 O1 116.8(7) . . ?
O2 C1 O3 122.2(7) . . ?
O3 C1 Gd2 176.5(6) . 11_565 ?
O4 C2 Gd2 56.1(7) . . ?
O4 C2 C2 172.4(9) . 7 ?
O4 C2 C3 121.3(12) . . ?
O4 C2 C5 80.9(10) . 7 ?
O5 C2 Gd2 61.1(6) . . ?
O5 C2 O4 117.2(12) . . ?
O5 C2 C2 56.6(6) . 7 ?
O5 C2 C3 121.5(10) . . ?
O5 C2 C5 143.4(11) . 7 ?
C2 C2 Gd2 117.4(3) 7 . ?
C2 C2 C3 65.1(6) 7 . ?
C2 C2 C5 106.7(4) 7 7 ?
C3 C2 Gd2 177.1(8) . . ?
C3 C2 C5 51.7(6) . 7 ?
C5 C2 Gd2 127.2(6) 7 . ?
C2 C3 C2 49.8(11) 7 . ?
C2 C3 C6 148.1(12) . 7 ?
C2 C3 C6 103.2(9) 7 7 ?
C2 C3 C6 148.1(12) 7 . ?
C2 C3 C6 103.2(9) . . ?
C4 C3 C2 100.3(11) . 7 ?
C4 C3 C2 100.3(11) . . ?
C4 C3 C6 101.5(11) . 7 ?
C4 C3 C6 101.5(11) . . ?
C5 C3 C2 71.8(7) . 7 ?
C5 C3 C2 110.9(9) . . ?
C5 C3 C2 71.8(7) 7 . ?
C5 C3 C2 110.9(9) 7 7 ?
C5 C3 C4 126.0(4) 7 . ?
C5 C3 C4 126.0(4) . . ?
C5 C3 C5 105.5(9) 7 . ?
C6 C3 C6 94.9(15) . 7 ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6 C7 O6 126.3(10) 7 . ?
O6 C7 C8 116.8(5) 7 . ?
O6 C7 C8 116.8(5) . . ?
C7 C8 C10 109.3(7) . 7 ?
C7 C8 C10 109.3(7) . . ?
C9 C8 C7 108.9(11) . . ?
C9 C8 C10 110.1(8) . 7 ?
C9 C8 C10 110.1(8) . . ?
C10 C8 C10 109.2(13) . 7 ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7A C10A Gd2 62.5(8) . . ?
O7A C10A C11 119.3(15) . . ?
O8 C10A Gd2 57.1(6) . . ?
O8 C10A O7A 119.6(13) . . ?
O8 C10A C11 121.0(13) . . ?
C11 C10A Gd2 176.5(11) . . ?
O7B C10B C11 117.4(14) . . ?
O8 C10B O7B 120.9(16) . . ?
O8 C10B C11 121.6(14) . . ?
C10A C11 C13A 109.9(12) . . ?
C10B C11 C12B 105.2(14) . . ?
C12A C11 C10A 110.1(13) . . ?
C12A C11 C13A 110.2(15) . . ?
C12A C11 C14A 113.9(17) . . ?
C13B C11 C10B 113.3(13) . . ?
C13B C11 C12B 106.6(15) . . ?
C14A C11 C10A 107.8(12) . . ?
C14A C11 C13A 104.7(18) . . ?
C14B C11 C10B 114.9(13) . . ?
C14B C11 C12B 105.1(17) . . ?
C14B C11 C13B 110.9(15) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
H1A N1 H1B 106.9 . . ?
C15 N1 H1A 107.3 . . ?
C15 N1 H1B 107.3 . . ?
C15 N1 C18 120.1(9) . . ?
C18 N1 H1A 107.3 . . ?
C18 N1 H1B 107.3 . . ?
N1 C15 H15 111.2 . . ?
N1 C15 H15A 114.9 . . ?
N1 C15 C16 108.2(9) . . ?
N1 C15 C17A 112.1(12) . . ?
N1 C15 C17B 102.2(15) . . ?
C16 C15 H15 111.2 . . ?
C16 C15 H15A 114.9 . . ?
C16 C15 C17A 102.8(14) . . ?
C16 C15 C17B 99.9(16) . . ?
C17A C15 H15 111.2 . . ?
C17B C15 H15A 114.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N1 C18 H18A 101.7 . . ?
N1 C18 H18 104.4 . . ?
N1 C18 C19 109.5(9) . . ?
C19 C18 H18A 101.7 . . ?
C19 C18 H18 104.4 . . ?
C20A C18 N1 120.5(17) . . ?
C20A C18 H18 104.4 . . ?
C20A C18 C19 111.9(16) . . ?
C20B C18 N1 117.2(14) . . ?
C20B C18 H18A 101.7 . . ?
C20B C18 C19 121.2(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N2 C12 C13 180.0 . . ?
C12 C13 H13G 109.5 . . ?
C12 C13 H13H 109.5 . . ?
C12 C13 H13I 109.5 . . ?
H13G C13 H13H 109.5 . . ?
H13G C13 H13I 109.5 . . ?
H13H C13 H13I 109.5 . . ?

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 O1 C1 Gd2 149.1(10) . . . 11_565 ?
Gd1 O1 C1 O2 146.9(7) . . . . ?
Gd1 O1 C1 O3 -33.1(14) . . . . ?
Gd2 O1 C1 O2 -2.3(8) 11_565 . . . ?
Gd2 O1 C1 O3 177.8(7) 11_565 . . . ?
Gd2 O2 C1 O1 2.2(8) 11_565 . . . ?
Gd2 O2 C1 O3 -177.9(8) 11_565 . . . ?
Gd2 O3 C1 O1 14.3(13) . . . . ?
Gd2 O3 C1 O2 -165.6(6) . . . . ?
Gd2 O4 C2 O5 1.4(14) . . . . ?
Gd2 O4 C2 C3 -178.7(11) . . . . ?
Gd2 O4 C2 C5 147.7(5) . . . 7 ?
Gd2 O5 C2 Gd2 -155(3) 7 . . . ?
Gd2 O5 C2 O4 -156.2(19) 7 . . . ?
Gd2 O5 C2 O4 -1.4(13) . . . . ?
Gd2 O5 C2 C2 19(2) 7 . . 7 ?
Gd2 O5 C2 C2 173.7(7) . . . 7 ?
Gd2 O5 C2 C3 178.7(11) . . . . ?
Gd2 O5 C2 C3 24(3) 7 . . . ?
Gd2 O5 C2 C5 91(3) 7 . . 7 ?
Gd2 O5 C2 C5 -114.6(14) . . . 7 ?
Gd2 O6 C7 O6 -3(2) . . . 7 ?
Gd2 O6 C7 C8 171.9(8) . . . . ?
Gd2 O7A C10A O8 -1.5(17) . . . . ?
Gd2 O7A C10A C11 -176.5(13) . . . . ?
Gd2 O8 C10A O7A 1.5(18) . . . . ?
Gd2 O8 C10A C11 176.5(13) . . . . ?
Gd2 O8 C10B O7B -163(3) . . . . ?
Gd2 O8 C10B C11 13(5) . . . . ?
O4 C2 C3 C2 175.4(10) . . . 7 ?
O4 C2 C3 C4 80.6(14) . . . . ?
O4 C2 C3 C5 -144.2(12) . . . . ?
O4 C2 C3 C5 -44.2(13) . . . 7 ?
O4 C2 C3 C6 -23.9(18) . . . . ?
O4 C2 C3 C6 -147(2) . . . 7 ?
O5 C2 C3 C2 -4.7(15) . . . 7 ?
O5 C2 C3 C4 -99.5(12) . . . . ?
O5 C2 C3 C5 35.7(17) . . . . ?
O5 C2 C3 C5 135.8(13) . . . 7 ?
O5 C2 C3 C6 156.0(14) . . . . ?
O5 C2 C3 C6 33(3) . . . 7 ?
O6 C7 C8 C9 -87.8(11) . . . . ?
O6 C7 C8 C9 87.8(11) 7 . . . ?
O6 C7 C8 C10 -151.9(12) 7 . . . ?
O6 C7 C8 C10 151.9(12) . . . 7 ?
O6 C7 C8 C10 -32.5(16) 7 . . 7 ?
O6 C7 C8 C10 32.5(16) . . . . ?
O7A C10A C11 C12A 78(2) . . . . ?
O7A C10A C11 C13A -160.2(19) . . . . ?
O7A C10A C11 C14A -47(2) . . . . ?
O7B C10B C11 C12B -116(2) . . . . ?
O7B C10B C11 C13B 0(3) . . . . ?
O7B C10B C11 C14B 129(2) . . . . ?
O8 C10A C11 C12A -97(2) . . . . ?
O8 C10A C11 C13A 25(2) . . . . ?
O8 C10A C11 C14A 138.3(18) . . . . ?
O8 C10B C11 C12B 68(2) . . . . ?
O8 C10B C11 C13B -175.9(18) . . . . ?
O8 C10B C11 C14B -47(3) . . . . ?
C2 O5 C2 Gd2 -173.7(7) 7 . . . ?
C2 O5 C2 O4 -175.0(9) 7 . . . ?
C2 O5 C2 C3 5.1(16) 7 . . . ?
C2 O5 C2 C5 71.8(17) 7 . . 7 ?
C2 C2 C3 C4 -94.8(6) 7 . . . ?
C2 C2 C3 C5 140.4(6) 7 . . 7 ?
C2 C2 C3 C5 40.4(5) 7 . . . ?
C2 C2 C3 C6 160.6(13) 7 . . . ?
C2 C2 C3 C6 38(2) 7 . . 7 ?
C5 C2 C3 C2 -140.4(6) 7 . . 7 ?
C5 C2 C3 C4 124.7(5) 7 . . . ?
C5 C2 C3 C5 -100.0(10) 7 . . . ?
C15 N1 C18 C19 179.4(10) . . . . ?
C15 N1 C18 C20A -48.6(18) . . . . ?
C15 N1 C18 C20B 36(2) . . . . ?
C18 N1 C15 C16 176.6(11) . . . . ?
C18 N1 C15 C17A 64.0(16) . . . . ?
C18 N1 C15 C17B -78.5(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2013-10-11
_olex2_submission_special_instructions 'No special instructions were received'




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Acetonitrile
