# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1936731'
loop_
_audit_author_name
_audit_author_address
'Xiong-Feng Ma'
;Fuzhou University
China
;
_audit_update_record             
;
2019-12-04 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H26 Gd2 N8 O16'
_chemical_formula_sum            'C20 H26 Gd2 N8 O16'
_chemical_formula_weight         948.99
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3885(4)
_cell_length_b                   8.5010(4)
_cell_length_c                   12.0706(6)
_cell_angle_alpha                106.955(1)
_cell_angle_beta                 105.901(1)
_cell_angle_gamma                100.707(1)
_cell_volume                     758.10(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8413
_cell_measurement_theta_min      3.4752
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10470
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2495
_reflns_number_total             2657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.0412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C10(H10A,H10B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C1(H1), C2(H2), C6(H6)
;
_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 0.18393(2) 0.18438(2) 0.11688(2) 0.03047(9) Uani 1 1 d . . . . .
O3 O 0.1685(5) 0.2406(4) 0.3289(3) 0.0465(8) Uani 1 1 d . . . . .
O5 O 0.1655(8) 0.0579(7) 0.4206(4) 0.0895(15) Uani 1 1 d . . . . .
O6 O 0.1833(4) 0.3140(4) -0.0412(3) 0.0426(7) Uani 1 1 d . . . . .
O7 O 0.4006(4) 0.2222(4) 0.0131(3) 0.0468(8) Uani 1 1 d . . . . .
O8 O 0.3670(6) 0.3170(5) -0.1365(4) 0.0671(11) Uani 1 1 d . . . . .
O1 O 0.0396(4) 0.4139(3) 0.1529(3) 0.0371(7) Uani 1 1 d . . . . .
O4 O 0.1588(4) -0.0185(4) 0.2325(3) 0.0453(8) Uani 1 1 d . . . . .
O2 O -0.1100(3) 0.0794(3) 0.0324(3) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.3199(5) 0.2854(5) -0.0573(4) 0.0389(8) Uani 1 1 d . . . . .
N3 N 0.1634(5) 0.0922(5) 0.3299(4) 0.0447(9) Uani 1 1 d . . . . .
N1 N 0.4933(4) 0.2035(4) 0.2606(3) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.3821(5) 0.4824(4) 0.2557(3) 0.0361(8) Uani 1 1 d . . . . .
C8 C 0.1257(7) 0.5801(6) 0.2415(5) 0.0516(13) Uani 1 1 d . . . . .
H8A H 0.119495 0.583739 0.321304 0.062 Uiso 1 1 calc R . . . .
H8B H 0.070832 0.661983 0.217889 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7514(6) 0.3830(7) 0.4283(4) 0.0474(11) Uani 1 1 d . . . . .
H4 H 0.817209 0.492265 0.484628 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5927(5) 0.3594(6) 0.3413(4) 0.0362(9) Uani 1 1 d . . . . .
C7 C 0.3106(6) 0.6257(5) 0.2499(5) 0.0469(11) Uani 1 1 d . . . . .
H7A H 0.318252 0.652220 0.178292 0.056 Uiso 1 1 calc R . . . .
H7B H 0.377389 0.726800 0.323186 0.056 Uiso 1 1 calc R . . . .
C10 C -0.2167(7) 0.1885(6) 0.0397(6) 0.0578(14) Uani 1 1 d . . . . .
H10A H -0.321168 0.130813 0.048454 0.069 Uiso 1 1 calc R . . . .
H10B H -0.250416 0.209388 -0.037042 0.069 Uiso 1 1 calc R . . . .
C3 C 0.8102(7) 0.2420(7) 0.4301(5) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.915966 0.254782 0.487831 0.063 Uiso 1 1 calc R . . . .
C1 C 0.5550(6) 0.0710(6) 0.2633(5) 0.0454(11) Uani 1 1 d . . . . .
H1 H 0.488853 -0.037402 0.205736 0.054 Uiso 1 1 calc R . . . .
C9 C -0.1362(6) 0.3500(6) 0.1403(5) 0.0501(12) Uani 1 1 d . . . . .
H9A H -0.198127 0.431819 0.125588 0.060 Uiso 1 1 calc R . . . .
H9B H -0.141529 0.335854 0.216193 0.060 Uiso 1 1 calc R . . . .
C2 C 0.7117(6) 0.0854(7) 0.3468(5) 0.0486(11) Uani 1 1 d . . . . .
H2 H 0.748930 -0.011322 0.345669 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5254(6) 0.5065(6) 0.3353(4) 0.0397(10) Uani 1 1 d . . . . .
H6 H 0.589334 0.616833 0.390606 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 Gd1 3.7130(4) 2 ?
Gd1 O3 2.507(3) . ?
Gd1 O6 2.465(3) . ?
Gd1 O7 2.498(3) . ?
Gd1 O1 2.477(3) . ?
Gd1 O4 2.529(3) . ?
Gd1 O2 2.278(3) . ?
Gd1 O2 2.274(3) 2 ?
Gd1 N4 2.909(4) . ?
Gd1 N3 2.937(4) . ?
Gd1 N1 2.642(3) . ?
Gd1 N2 2.534(3) . ?
O3 N3 1.258(5) . ?
O5 N3 1.208(5) . ?
O6 N4 1.268(5) . ?
O7 N4 1.247(5) . ?
O8 N4 1.209(5) . ?
O1 C8 1.406(6) . ?
O1 C9 1.423(6) . ?
O4 N3 1.260(5) . ?
O2 C10 1.405(5) . ?
N1 C5 1.339(6) . ?
N1 C1 1.329(6) . ?
N2 C7 1.465(5) . ?
N2 C6 1.254(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.495(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C4 C3 1.382(7) . ?
C5 C6 1.476(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.431(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.350(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?

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
O3 Gd1 Gd1 110.93(8) . 2 ?
O3 Gd1 O4 50.4(1) . . ?
O3 Gd1 N4 151.7(1) . . ?
O3 Gd1 N3 25.2(1) . . ?
O3 Gd1 N1 73.9(1) . . ?
O3 Gd1 N2 72.0(1) . . ?
O6 Gd1 Gd1 89.25(8) . 2 ?
O6 Gd1 O3 143.2(1) . . ?
O6 Gd1 O7 50.8(1) . . ?
O6 Gd1 O1 72.0(1) . . ?
O6 Gd1 O4 165.5(1) . . ?
O6 Gd1 N4 25.6(1) . . ?
O6 Gd1 N3 168.00(15) . . ?
O6 Gd1 N1 115.3(1) . . ?
O6 Gd1 N2 80.9(1) . . ?
O7 Gd1 Gd1 104.84(8) . 2 ?
O7 Gd1 O3 140.4(1) . . ?
O7 Gd1 O4 124.9(1) . . ?
O7 Gd1 N4 25.2(1) . . ?
O7 Gd1 N3 137.2(1) . . ?
O7 Gd1 N1 69.5(1) . . ?
O7 Gd1 N2 78.3(1) . . ?
O1 Gd1 Gd1 101.03(7) . 2 ?
O1 Gd1 O3 74.08(1) . . ?
O1 Gd1 O7 115.5(1) . . ?
O1 Gd1 O4 117.6(1) . . ?
O1 Gd1 N4 94.7(1) . . ?
O1 Gd1 N3 96.4(1) . . ?
O1 Gd1 N1 124.6(1) . . ?
O1 Gd1 N2 64.4(1) . . ?
O4 Gd1 Gd1 78.44(7) . 2 ?
O4 Gd1 N4 147.7(1) . . ?
O4 Gd1 N3 25.3(1) . . ?
O4 Gd1 N1 69.5(1) . . ?
O4 Gd1 N2 112.8(1) . . ?
O2 Gd1 Gd1 35.31(6) . 2 ?
O2 Gd1 Gd1 35.38(6) 2 2 ?
O2 Gd1 O3 125.4(1) 2 . ?
O2 Gd1 O3 90.2(1) . . ?
O2 Gd1 O6 89.0(1) 2 . ?
O2 Gd1 O6 89.8(1) . . ?
O2 Gd1 O7 77.4(1) 2 . ?
O2 Gd1 O7 129.4(1) . . ?
O2 Gd1 O1 133.83(9) 2 . ?
O2 Gd1 O1 67.69(9) . . ?
O2 Gd1 O4 76.6(1) 2 . ?
O2 Gd1 O4 84.6(1) . . ?
O2 Gd1 O2 70.7(1) 2 . ?
O2 Gd1 N4 81.2(1) 2 . ?
O2 Gd1 N4 109.8(1) . . ?
O2 Gd1 N3 88.0(1) . . ?
O2 Gd1 N3 101.3(1) 2 . ?
O2 Gd1 N1 101.6(1) 2 . ?
O2 Gd1 N1 154.0(1) . . ?
O2 Gd1 N2 154.8(1) 2 . ?
O2 Gd1 N2 131.8(1) . . ?
N4 Gd1 Gd1 96.56(8) . 2 ?
N4 Gd1 N3 161.7(1) . . ?
N3 Gd1 Gd1 95.63(8) . 2 ?
N1 Gd1 Gd1 132.39(8) . 2 ?
N1 Gd1 N4 92.8(1) . . ?
N1 Gd1 N3 68.9(1) . . ?
N2 Gd1 Gd1 164.33(8) . 2 ?
N2 Gd1 N4 79.7(1) . . ?
N2 Gd1 N3 91.9(1) . . ?
N2 Gd1 N1 63.2(1) . . ?
N3 O3 Gd1 96.9(2) . . ?
N4 O6 Gd1 97.1(2) . . ?
N4 O7 Gd1 96.1(2) . . ?
C8 O1 Gd1 122.7(3) . . ?
C8 O1 C9 114.9(4) . . ?
C9 O1 Gd1 112.5(2) . . ?
N3 O4 Gd1 95.8(2) . . ?
Gd1 O2 Gd1 109.3(1) 2 . ?
C10 O2 Gd1 125.0(3) . 2 ?
C10 O2 Gd1 121.5(3) . . ?
O6 N4 Gd1 57.2(2) . . ?
O7 N4 Gd1 58.6(2) . . ?
O7 N4 O6 115.7(3) . . ?
O8 N4 Gd1 175.2(4) . . ?
O8 N4 O6 121.6(4) . . ?
O8 N4 O7 122.7(4) . . ?
O3 N3 Gd1 57.9(2) . . ?
O3 N3 O4 116.8(3) . . ?
O5 N3 Gd1 176.1(4) . . ?
O5 N3 O3 121.7(5) . . ?
O5 N3 O4 121.5(4) . . ?
O4 N3 Gd1 58.9(2) . . ?
C5 N1 Gd1 116.9(3) . . ?
C1 N1 Gd1 125.6(3) . . ?
C1 N1 C5 117.5(4) . . ?
C7 N2 Gd1 116.3(3) . . ?
C6 N2 Gd1 122.3(3) . . ?
C6 N2 C7 121.0(4) . . ?
O1 C8 H8A 109.9 . . ?
O1 C8 H8B 109.9 . . ?
O1 C8 C7 108.9(4) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 C6 117.1(4) . . ?
C4 C5 C6 120.9(4) . . ?
N2 C7 C8 110.1(4) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O2 C10 H10A 108.8 . . ?
O2 C10 H10B 108.8 . . ?
O2 C10 C9 113.6(4) . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
O1 C9 C10 110.4(4) . . ?
O1 C9 H9A 109.6 . . ?
O1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
N2 C6 C5 119.9(4) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?

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 O3 N3 O5 175.5(5) . . . . ?
Gd1 O3 N3 O4 -3.4(4) . . . . ?
Gd1 O6 N4 O7 -5.2(4) . . . . ?
Gd1 O6 N4 O8 174.5(4) . . . . ?
Gd1 O7 N4 O6 5.1(4) . . . . ?
Gd1 O7 N4 O8 -174.5(4) . . . . ?
Gd1 O1 C8 C7 33.5(5) . . . . ?
Gd1 O1 C9 C10 -39.0(5) . . . . ?
Gd1 O4 N3 O3 3.4(4) . . . . ?
Gd1 O4 N3 O5 -175.5(5) . . . . ?
Gd1 O2 C10 C9 -177.8(3) 2 . . . ?
Gd1 O2 C10 C9 -23.3(6) . . . . ?
Gd1 N1 C5 C4 174.5(3) . . . . ?
Gd1 N1 C5 C6 -4.7(5) . . . . ?
Gd1 N1 C1 C2 -174.5(4) . . . . ?
Gd1 N2 C7 C8 40.2(5) . . . . ?
Gd1 N2 C6 C5 6.9(6) . . . . ?
O1 C8 C7 N2 -45.9(6) . . . . ?
O2 C10 C9 O1 40.8(7) . . . . ?
N1 C5 C6 N2 -1.1(6) . . . . ?
N1 C1 C2 C3 -0.7(8) . . . . ?
C8 O1 C9 C10 174.1(4) . . . . ?
C4 C5 C6 N2 179.7(4) . . . . ?
C4 C3 C2 C1 -0.6(8) . . . . ?
C5 N1 C1 C2 2.2(7) . . . . ?
C5 C4 C3 C2 0.2(8) . . . . ?
C7 N2 C6 C5 178.5(4) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C3 C4 C5 C6 -179.5(5) . . . . ?
C1 N1 C5 C4 -2.5(7) . . . . ?
C1 N1 C5 C6 178.3(4) . . . . ?
C9 O1 C8 C7 176.7(4) . . . . ?
C6 N2 C7 C8 -131.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0925-lfp-xsz-gd
_database_code_depnum_ccdc_archive 'CCDC 1936732'
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H80 Gd9 N16 O50'
_chemical_formula_sum            'C32 H80 Gd9 N16 O50'
_chemical_formula_weight         2904.37
_chemical_absolute_configuration ad
_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'
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           104
_space_group_name_H-M_alt        'P 4 n c'
_space_group_name_Hall           'P 4 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-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'

_cell_length_a                   17.3000(2)
_cell_length_b                   17.3000(2)
_cell_length_c                   14.4460(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4323.57(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8195
_cell_measurement_theta_min      2.9807
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    6.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16176
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   53.00   1.0000    6.2500
omega____ theta____ kappa____ phi______ frames
    -      -16.8791   38.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00  -66.00   1.0000    6.2500
omega____ theta____ kappa____ phi______ frames
    -      -16.8791 -178.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00   20.00   1.0000    6.2500
omega____ theta____ kappa____ phi______ frames
    -      -16.8791  -19.0000   30.0000 108
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0176606000
_diffrn_orient_matrix_UB_12      0.0247981000
_diffrn_orient_matrix_UB_13      -0.0328816000
_diffrn_orient_matrix_UB_21      0.0247462000
_diffrn_orient_matrix_UB_22      -0.0146904000
_diffrn_orient_matrix_UB_23      -0.0349752000
_diffrn_orient_matrix_UB_31      -0.0275032000
_diffrn_orient_matrix_UB_32      -0.0291586000
_diffrn_orient_matrix_UB_33      -0.0103339000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.931
_reflns_number_gt                3728
_reflns_number_total             3891
_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.
 
 _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 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Flack x determined using 1644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.064(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.034
_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)+(0.0333P)²+2.8623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C5-C6 = C7-C8
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 3.8A
with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), C1(H1C,H1D), C2(H2A,H2B), C3(H3C,H3D), C4(H4A,H4B),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.41540(2) 0.38071(2) 1.06397(4) 0.02744(11) Uani 1 1 d . . . . .
Gd2 Gd 0.500000 0.500000 0.86700(7) 0.02423(17) Uani 1 4 d S T P . .
Gd3 Gd 0.35290(2) 0.49090(2) 0.67106(4) 0.03325(12) Uani 1 1 d . . . . .
O1 O 0.3567(4) 0.3239(4) 1.2048(5) 0.0401(18) Uani 1 1 d . . . . .
O2 O 0.3598(3) 0.4744(3) 1.1561(5) 0.0303(15) Uani 1 1 d . . . . .
O3 O 0.500000 0.500000 1.0766(9) 0.023(2) Uani 1 4 d S T P . .
O4 O 0.5168(3) 0.3831(3) 0.9589(4) 0.0236(12) Uani 1 1 d . . . . .
O5 O 0.2746(4) 0.3493(5) 1.0259(5) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.3538(4) 0.3201(4) 0.9177(5) 0.0418(17) Uani 1 1 d . . . . .
O7 O 0.2326(5) 0.3053(7) 0.8947(7) 0.100(4) Uani 1 1 d . . . . .
O8 O 0.4211(3) 0.4121(3) 0.7754(5) 0.0271(13) Uani 1 1 d . . . . .
O9 O 0.500000 0.500000 0.6565(10) 0.033(3) Uani 1 4 d S T P . .
O10 O 0.3919(4) 0.5951(4) 0.5812(5) 0.0413(19) Uani 1 1 d . . . . .
O11 O 0.2721(4) 0.5083(4) 0.5293(6) 0.056(2) Uani 1 1 d . . . . .
O12 O 0.2659(4) 0.4912(4) 0.8194(5) 0.0440(18) Uani 1 1 d . . . . .
O13 O 0.2419(4) 0.5782(4) 0.7168(5) 0.0489(18) Uani 1 1 d . . . . .
O14 O 0.1745(4) 0.5763(5) 0.8431(6) 0.070(2) Uani 1 1 d . . . . .
N1 N 0.4236(4) 0.2325(4) 1.0706(8) 0.049(2) Uani 1 1 d . . . . .
H1A H 0.394200 0.212824 1.025933 0.059 Uiso 1 1 calc R . . . .
H1B H 0.472189 0.218214 1.059604 0.059 Uiso 1 1 calc R . . . .
N2 N 0.2853(5) 0.3238(5) 0.9449(7) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.2374(5) 0.3979(5) 0.6572(7) 0.058(3) Uani 1 1 d . . . . .
H3A H 0.254990 0.349685 0.661926 0.069 Uiso 1 1 calc R . . . .
H3B H 0.205948 0.406097 0.704950 0.069 Uiso 1 1 calc R . . . .
N4 N 0.2257(5) 0.5495(5) 0.7936(7) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.3989(8) 0.1995(6) 1.1604(10) 0.071(4) Uani 1 1 d . U . . .
H1C H 0.382112 0.146587 1.151215 0.085 Uiso 1 1 calc R . . . .
H1D H 0.442482 0.198904 1.202632 0.085 Uiso 1 1 calc R . . . .
C2 C 0.3363(7) 0.2437(5) 1.2013(8) 0.054(3) Uani 1 1 d . U . . .
H2A H 0.289723 0.237204 1.164742 0.065 Uiso 1 1 calc R . . . .
H2B H 0.326011 0.224981 1.263369 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3034(6) 0.3747(6) 1.2473(7) 0.046(2) Uani 1 1 d . U . . .
H3C H 0.294619 0.359366 1.311050 0.055 Uiso 1 1 calc R . . . .
H3D H 0.254396 0.373402 1.214756 0.055 Uiso 1 1 calc R . . . .
C4 C 0.3369(6) 0.4538(6) 1.2438(7) 0.043(2) Uani 1 1 d . U . . .
H4A H 0.298792 0.490626 1.265720 0.051 Uiso 1 1 calc R . . . .
H4B H 0.381133 0.456354 1.285008 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3640(7) 0.6024(10) 0.4922(10) 0.076(4) Uani 1 1 d D U . . .
H5A H 0.395367 0.571281 0.450938 0.091 Uiso 1 1 calc R . . . .
H5B H 0.368799 0.655930 0.472924 0.091 Uiso 1 1 calc R . . . .
C6 C 0.2828(7) 0.5786(8) 0.4834(10) 0.071(3) Uani 1 1 d D U . . .
H6A H 0.249399 0.617635 0.510229 0.085 Uiso 1 1 calc R . . . .
H6B H 0.269456 0.572934 0.418580 0.085 Uiso 1 1 calc R . . . .
C7 C 0.1976(8) 0.4768(8) 0.5265(10) 0.079(4) Uani 1 1 d D U . . .
H7A H 0.182483 0.468240 0.462717 0.094 Uiso 1 1 calc R . . . .
H7B H 0.161305 0.512977 0.553856 0.094 Uiso 1 1 calc R . . . .
C8 C 0.1951(9) 0.4036(9) 0.5773(12) 0.101(5) Uani 1 1 d D U . . .
H8A H 0.141533 0.392922 0.592436 0.121 Uiso 1 1 calc R . . . .
H8B H 0.212277 0.363082 0.535668 0.121 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 Gd1 3.5780(5) 2_655 ?
Gd1 Gd1 3.5780(5) 4_565 ?
Gd1 Gd2 3.8076(9) . ?
Gd1 O1 2.477(6) . ?
Gd1 O2 2.307(6) . ?
Gd1 O2 2.352(6) 2_655 ?
Gd1 O3 2.5366(11) . ?
Gd1 O4 2.399(6) 4_565 ?
Gd1 O4 2.320(6) . ?
Gd1 O5 2.555(7) . ?
Gd1 O6 2.589(7) . ?
Gd1 N1 2.570(7) . ?
Gd2 O4 2.437(6) 2_655 ?
Gd2 O4 2.437(6) 4_565 ?
Gd2 O4 2.437(6) 3_665 ?
Gd2 O4 2.437(6) . ?
Gd2 O8 2.434(6) . ?
Gd2 O8 2.434(6) 2_655 ?
Gd2 O8 2.434(6) 3_665 ?
Gd2 O8 2.434(6) 4_565 ?
Gd3 Gd3 3.6059(6) 4_565 ?
Gd3 Gd3 3.6060(6) 2_655 ?
Gd3 O8 2.374(6) 4_565 ?
Gd3 O8 2.350(6) . ?
Gd3 O9 2.5585(13) . ?
Gd3 O10 2.321(7) . ?
Gd3 O10 2.329(6) 2_655 ?
Gd3 O11 2.498(8) . ?
Gd3 O12 2.619(8) . ?
Gd3 O13 2.530(7) . ?
Gd3 N3 2.573(9) . ?
O1 C2 1.432(11) . ?
O1 C3 1.414(11) . ?
O2 C4 1.374(12) . ?
O5 N2 1.264(11) . ?
O6 N2 1.249(11) . ?
O7 N2 1.208(12) . ?
O10 C5 1.380(15) . ?
O11 C6 1.397(14) . ?
O11 C7 1.399(14) . ?
O12 N4 1.280(11) . ?
O13 N4 1.247(11) . ?
O14 N4 1.229(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.480(15) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C8 1.371(16) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.451(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.488(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.469(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.464(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 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
Gd1 Gd1 Gd1 90.0 4_565 2_655 ?
Gd1 Gd1 Gd2 61.976(7) 2_655 . ?
Gd1 Gd1 Gd2 61.976(7) 4_565 . ?
O1 Gd1 Gd1 108.82(15) . 4_565 ?
O1 Gd1 Gd1 118.08(17) . 2_655 ?
O1 Gd1 Gd2 170.55(15) . . ?
O1 Gd1 O3 120.0(3) . . ?
O1 Gd1 O5 72.6(2) . . ?
O1 Gd1 O6 109.92(19) . . ?
O1 Gd1 N1 66.2(3) . . ?
O2 Gd1 Gd1 40.30(16) . 4_565 ?
O2 Gd1 Gd1 107.02(15) . 2_655 ?
O2 Gd1 Gd1 39.38(15) 2_655 2_655 ?
O2 Gd1 Gd1 106.69(15) 2_655 4_565 ?
O2 Gd1 Gd2 102.13(16) . . ?
O2 Gd1 Gd2 101.22(15) 2_655 . ?
O2 Gd1 O1 78.9(2) 2_655 . ?
O2 Gd1 O1 68.6(2) . . ?
O2 Gd1 O2 96.8(3) . 2_655 ?
O2 Gd1 O3 68.1(2) . . ?
O2 Gd1 O3 67.5(2) 2_655 . ?
O2 Gd1 O4 131.30(19) 2_655 4_565 ?
O2 Gd1 O4 132.83(19) . . ?
O2 Gd1 O4 75.4(2) . 4_565 ?
O2 Gd1 O5 149.5(2) 2_655 . ?
O2 Gd1 O5 82.9(2) . . ?
O2 Gd1 O6 137.2(2) 2_655 . ?
O2 Gd1 O6 125.7(2) . . ?
O2 Gd1 N1 77.3(3) 2_655 . ?
O2 Gd1 N1 134.6(3) . . ?
O3 Gd1 Gd1 45.15(2) . 4_565 ?
O3 Gd1 Gd1 45.15(2) . 2_655 ?
O3 Gd1 Gd2 52.5(3) . . ?
O3 Gd1 O5 137.6(2) . . ?
O3 Gd1 O6 128.8(3) . . ?
O3 Gd1 N1 140.99(18) . . ?
O4 Gd1 Gd1 96.29(13) . 4_565 ?
O4 Gd1 Gd1 41.54(15) . 2_655 ?
O4 Gd1 Gd1 39.88(14) 4_565 4_565 ?
O4 Gd1 Gd1 96.08(12) 4_565 2_655 ?
O4 Gd1 Gd2 38.43(13) 4_565 . ?
O4 Gd1 Gd2 37.91(13) . . ?
O4 Gd1 O1 148.7(2) . . ?
O4 Gd1 O1 135.8(2) 4_565 . ?
O4 Gd1 O2 76.1(2) . 2_655 ?
O4 Gd1 O3 66.2(3) . . ?
O4 Gd1 O3 65.1(2) 4_565 . ?
O4 Gd1 O4 75.5(3) . 4_565 ?
O4 Gd1 O5 78.4(2) 4_565 . ?
O4 Gd1 O5 125.7(2) . . ?
O4 Gd1 O6 77.6(2) . . ?
O4 Gd1 O6 71.8(2) 4_565 . ?
O4 Gd1 N1 90.0(2) . . ?
O4 Gd1 N1 140.7(3) 4_565 . ?
O5 Gd1 Gd1 167.23(17) . 2_655 ?
O5 Gd1 Gd1 92.85(19) . 4_565 ?
O5 Gd1 Gd2 108.70(19) . . ?
O5 Gd1 O6 49.1(2) . . ?
O5 Gd1 N1 81.3(3) . . ?
O6 Gd1 Gd1 109.29(15) . 4_565 ?
O6 Gd1 Gd1 118.29(15) . 2_655 ?
O6 Gd1 Gd2 76.58(15) . . ?
N1 Gd1 Gd1 96.47(17) . 2_655 ?
N1 Gd1 Gd1 173.18(17) . 4_565 ?
N1 Gd1 Gd2 123.2(2) . . ?
N1 Gd1 O6 69.5(3) . . ?
Gd1 Gd2 Gd1 56.049(14) . 2_655 ?
Gd1 Gd2 Gd1 56.049(14) . 4_565 ?
Gd1 Gd2 Gd1 83.28(2) 2_655 4_565 ?
Gd1 Gd2 Gd1 56.049(14) 3_665 2_655 ?
Gd1 Gd2 Gd1 83.28(2) . 3_665 ?
Gd1 Gd2 Gd1 56.049(14) 3_665 4_565 ?
O4 Gd2 Gd1 35.79(13) 3_665 3_665 ?
O4 Gd2 Gd1 89.81(14) . 3_665 ?
O4 Gd2 Gd1 35.79(13) 4_565 4_565 ?
O4 Gd2 Gd1 88.66(14) 4_565 3_665 ?
O4 Gd2 Gd1 89.81(14) 2_655 4_565 ?
O4 Gd2 Gd1 88.66(14) 2_655 . ?
O4 Gd2 Gd1 35.79(13) . . ?
O4 Gd2 Gd1 89.81(14) 3_665 . ?
O4 Gd2 Gd1 88.65(14) . 4_565 ?
O4 Gd2 Gd1 35.79(13) 2_655 2_655 ?
O4 Gd2 Gd1 37.72(13) 3_665 4_565 ?
O4 Gd2 Gd1 88.66(14) 3_665 2_655 ?
O4 Gd2 Gd1 37.72(13) 2_655 3_665 ?
O4 Gd2 Gd1 89.81(14) 4_565 2_655 ?
O4 Gd2 Gd1 37.72(13) . 2_655 ?
O4 Gd2 Gd1 37.72(13) 4_565 . ?
O4 Gd2 O4 72.73(14) . 2_655 ?
O4 Gd2 O4 72.73(14) 2_655 3_665 ?
O4 Gd2 O4 114.0(3) . 3_665 ?
O4 Gd2 O4 72.73(14) . 4_565 ?
O4 Gd2 O4 72.73(14) 3_665 4_565 ?
O4 Gd2 O4 114.0(3) 2_655 4_565 ?
O8 Gd2 Gd1 118.04(14) 2_655 3_665 ?
O8 Gd2 Gd1 110.04(14) . 4_565 ?
O8 Gd2 Gd1 110.04(14) 4_565 3_665 ?
O8 Gd2 Gd1 163.81(16) 3_665 . ?
O8 Gd2 Gd1 81.51(15) 4_565 4_565 ?
O8 Gd2 Gd1 118.03(14) . 2_655 ?
O8 Gd2 Gd1 81.51(15) 3_665 3_665 ?
O8 Gd2 Gd1 118.04(14) 4_565 . ?
O8 Gd2 Gd1 118.04(14) 3_665 4_565 ?
O8 Gd2 Gd1 110.04(14) 2_655 . ?
O8 Gd2 Gd1 163.81(16) 2_655 4_565 ?
O8 Gd2 Gd1 81.51(15) 2_655 2_655 ?
O8 Gd2 Gd1 163.81(16) . 3_665 ?
O8 Gd2 Gd1 110.04(14) 3_665 2_655 ?
O8 Gd2 Gd1 81.51(15) . . ?
O8 Gd2 Gd1 163.81(16) 4_565 2_655 ?
O8 Gd2 O4 146.73(18) 2_655 3_665 ?
O8 Gd2 O4 146.73(17) 3_665 4_565 ?
O8 Gd2 O4 146.73(17) . 2_655 ?
O8 Gd2 O4 75.90(19) 3_665 2_655 ?
O8 Gd2 O4 138.40(18) 2_655 4_565 ?
O8 Gd2 O4 138.40(18) 4_565 2_655 ?
O8 Gd2 O4 81.07(19) 3_665 3_665 ?
O8 Gd2 O4 75.90(19) . 4_565 ?
O8 Gd2 O4 81.07(19) 4_565 4_565 ?
O8 Gd2 O4 81.07(19) 2_655 2_655 ?
O8 Gd2 O4 75.90(19) 2_655 . ?
O8 Gd2 O4 81.07(19) . . ?
O8 Gd2 O4 138.40(18) . 3_665 ?
O8 Gd2 O4 138.40(18) 3_665 . ?
O8 Gd2 O4 146.73(18) 4_565 . ?
O8 Gd2 O4 75.90(19) 4_565 3_665 ?
O8 Gd2 O8 114.1(3) 4_565 2_655 ?
O8 Gd2 O8 72.81(15) 3_665 2_655 ?
O8 Gd2 O8 72.81(15) 3_665 4_565 ?
O8 Gd2 O8 114.1(3) . 3_665 ?
O8 Gd2 O8 72.81(15) . 4_565 ?
O8 Gd2 O8 72.81(15) . 2_655 ?
Gd3 Gd3 Gd2 61.754(7) 2_655 . ?
Gd3 Gd3 Gd2 61.755(7) 4_565 . ?
Gd3 Gd3 Gd3 90.0 4_565 2_655 ?
O8 Gd3 Gd2 37.99(14) . . ?
O8 Gd3 Gd2 38.14(14) 4_565 . ?
O8 Gd3 Gd3 95.85(14) . 4_565 ?
O8 Gd3 Gd3 95.79(13) 4_565 2_655 ?
O8 Gd3 Gd3 40.00(15) 4_565 4_565 ?
O8 Gd3 Gd3 40.50(15) . 2_655 ?
O8 Gd3 O8 75.4(3) . 4_565 ?
O8 Gd3 O9 65.7(3) . . ?
O8 Gd3 O9 65.4(3) 4_565 . ?
O8 Gd3 O11 151.2(2) . . ?
O8 Gd3 O11 133.2(2) 4_565 . ?
O8 Gd3 O12 76.4(2) . . ?
O8 Gd3 O12 74.2(2) 4_565 . ?
O8 Gd3 O13 77.3(2) 4_565 . ?
O8 Gd3 O13 124.0(2) . . ?
O8 Gd3 N3 94.4(3) . . ?
O8 Gd3 N3 141.7(3) 4_565 . ?
O9 Gd3 Gd2 52.7(3) . . ?
O9 Gd3 Gd3 45.19(3) . 4_565 ?
O9 Gd3 Gd3 45.19(3) . 2_655 ?
O9 Gd3 O12 129.7(3) . . ?
O9 Gd3 N3 143.5(2) . . ?
O10 Gd3 Gd2 100.89(16) . . ?
O10 Gd3 Gd2 100.73(18) 2_655 . ?
O10 Gd3 Gd3 39.24(16) . 4_565 ?
O10 Gd3 Gd3 107.23(18) . 2_655 ?
O10 Gd3 Gd3 107.16(18) 2_655 4_565 ?
O10 Gd3 Gd3 39.08(18) 2_655 2_655 ?
O10 Gd3 O8 131.2(2) 2_655 4_565 ?
O10 Gd3 O8 74.4(2) . 4_565 ?
O10 Gd3 O8 74.7(2) 2_655 . ?
O10 Gd3 O8 131.5(2) . . ?
O10 Gd3 O9 67.5(2) . . ?
O10 Gd3 O9 67.4(2) 2_655 . ?
O10 Gd3 O10 98.5(4) . 2_655 ?
O10 Gd3 O11 81.2(3) 2_655 . ?
O10 Gd3 O11 67.1(2) . . ?
O10 Gd3 O12 128.5(2) . . ?
O10 Gd3 O12 132.8(3) 2_655 . ?
O10 Gd3 O13 151.3(2) 2_655 . ?
O10 Gd3 O13 84.5(3) . . ?
O10 Gd3 N3 131.9(3) . . ?
O10 Gd3 N3 78.3(3) 2_655 . ?
O11 Gd3 Gd2 167.99(18) . . ?
O11 Gd3 Gd3 119.92(19) . 2_655 ?
O11 Gd3 Gd3 106.28(17) . 4_565 ?
O11 Gd3 O9 118.8(4) . . ?
O11 Gd3 O12 110.4(2) . . ?
O11 Gd3 O13 73.6(3) . . ?
O11 Gd3 N3 65.0(3) . . ?
O12 Gd3 Gd2 77.06(14) . . ?
O12 Gd3 Gd3 112.27(15) . 4_565 ?
O12 Gd3 Gd3 115.62(14) . 2_655 ?
O13 Gd3 Gd2 106.76(17) . . ?
O13 Gd3 Gd3 93.17(17) . 4_565 ?
O13 Gd3 Gd3 164.53(18) . 2_655 ?
O13 Gd3 O9 137.70(19) . . ?
O13 Gd3 O12 49.4(2) . . ?
O13 Gd3 N3 78.7(3) . . ?
N3 Gd3 Gd2 127.0(2) . . ?
N3 Gd3 Gd3 169.3(2) . 4_565 ?
N3 Gd3 Gd3 99.7(2) . 2_655 ?
N3 Gd3 O12 67.6(3) . . ?
C2 O1 Gd1 117.2(6) . . ?
C3 O1 Gd1 112.2(5) . . ?
C3 O1 C2 117.2(7) . . ?
Gd1 O2 Gd1 100.3(3) . 4_565 ?
C4 O2 Gd1 118.0(5) . . ?
C4 O2 Gd1 140.9(5) . 4_565 ?
Gd1 O3 Gd1 89.70(4) 3_665 2_655 ?
Gd1 O3 Gd1 89.70(4) . 4_565 ?
Gd1 O3 Gd1 171.7(6) . 3_665 ?
Gd1 O3 Gd1 89.70(4) 3_665 4_565 ?
Gd1 O3 Gd1 89.70(4) . 2_655 ?
Gd1 O3 Gd1 171.7(6) 4_565 2_655 ?
Gd1 O4 Gd1 98.6(2) . 2_655 ?
Gd1 O4 Gd2 103.85(19) 2_655 . ?
Gd1 O4 Gd2 106.30(19) . . ?
N2 O5 Gd1 97.7(6) . . ?
N2 O6 Gd1 96.4(6) . . ?
Gd3 O8 Gd2 104.8(2) 2_655 . ?
Gd3 O8 Gd2 105.5(2) . . ?
Gd3 O8 Gd3 99.5(3) . 2_655 ?
Gd3 O9 Gd3 170.6(6) . 3_665 ?
Gd3 O9 Gd3 89.61(5) 3_665 2_655 ?
Gd3 O9 Gd3 170.6(6) 4_565 2_655 ?
Gd3 O9 Gd3 89.61(5) . 2_655 ?
Gd3 O9 Gd3 89.61(5) 3_665 4_565 ?
Gd3 O9 Gd3 89.61(5) . 4_565 ?
Gd3 O10 Gd3 101.7(3) . 4_565 ?
C5 O10 Gd3 137.8(7) . 4_565 ?
C5 O10 Gd3 119.4(7) . . ?
C6 O11 Gd3 114.8(6) . . ?
C6 O11 C7 116.5(9) . . ?
C7 O11 Gd3 119.5(7) . . ?
N4 O12 Gd3 94.3(6) . . ?
N4 O13 Gd3 99.5(6) . . ?
Gd1 N1 H1A 108.8 . . ?
Gd1 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C1 N1 Gd1 113.7(6) . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
O6 N2 O5 116.6(8) . . ?
O7 N2 O5 122.5(10) . . ?
O7 N2 O6 120.8(10) . . ?
Gd3 N3 H3A 108.3 . . ?
Gd3 N3 H3B 108.3 . . ?
H3A N3 H3B 107.4 . . ?
C8 N3 Gd3 115.8(8) . . ?
C8 N3 H3A 108.3 . . ?
C8 N3 H3B 108.3 . . ?
O13 N4 O12 116.8(8) . . ?
O14 N4 O12 121.3(10) . . ?
O14 N4 O13 122.0(9) . . ?
N1 C1 H1C 109.3 . . ?
N1 C1 H1D 109.3 . . ?
H1C C1 H1D 107.9 . . ?
C2 C1 N1 111.7(9) . . ?
C2 C1 H1C 109.3 . . ?
C2 C1 H1D 109.3 . . ?
O1 C2 C1 109.9(8) . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 H3C 110.2 . . ?
O1 C3 H3D 110.2 . . ?
O1 C3 C4 107.6(8) . . ?
H3C C3 H3D 108.5 . . ?
C4 C3 H3C 110.2 . . ?
C4 C3 H3D 110.2 . . ?
O2 C4 C3 112.5(8) . . ?
O2 C4 H4A 109.1 . . ?
O2 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O10 C5 H5A 109.0 . . ?
O10 C5 H5B 109.0 . . ?
O10 C5 C6 112.9(11) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
O11 C6 C5 109.3(10) . . ?
O11 C6 H6A 109.8 . . ?
O11 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O11 C7 H7A 109.6 . . ?
O11 C7 H7B 109.6 . . ?
O11 C7 C8 110.4(10) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N3 C8 C7 117.9(11) . . ?
N3 C8 H8A 107.8 . . ?
N3 C8 H8B 107.8 . . ?
C7 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?

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 C2 C1 45.5(12) . . . . ?
Gd1 O1 C3 C4 -40.8(10) . . . . ?
Gd1 O2 C4 C3 154.9(7) 4_565 . . . ?
Gd1 O2 C4 C3 -37.8(11) . . . . ?
Gd1 O5 N2 O6 3.1(10) . . . . ?
Gd1 O5 N2 O7 -175.3(11) . . . . ?
Gd1 O6 N2 O5 -3.0(10) . . . . ?
Gd1 O6 N2 O7 175.4(11) . . . . ?
Gd1 N1 C1 C2 34.7(12) . . . . ?
Gd3 O10 C5 C6 37.2(17) . . . . ?
Gd3 O10 C5 C6 -157.4(9) 4_565 . . . ?
Gd3 O11 C6 C5 34.0(14) . . . . ?
Gd3 O11 C7 C8 -34.9(16) . . . . ?
Gd3 O12 N4 O13 0.9(8) . . . . ?
Gd3 O12 N4 O14 -178.1(8) . . . . ?
Gd3 O13 N4 O12 -1.0(9) . . . . ?
Gd3 O13 N4 O14 178.1(8) . . . . ?
Gd3 N3 C8 C7 -23.6(19) . . . . ?
O1 C3 C4 O2 51.9(12) . . . . ?
O10 C5 C6 O11 -46.0(18) . . . . ?
O11 C7 C8 N3 38(2) . . . . ?
N1 C1 C2 O1 -51.9(14) . . . . ?
C2 O1 C3 C4 179.4(9) . . . . ?
C3 O1 C2 C1 -176.8(10) . . . . ?
C6 O11 C7 C8 -179.9(13) . . . . ?
C7 O11 C6 C5 -179.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 1936733'
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-22
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 Gd12 N16 O64'
_chemical_formula_sum            'C48 H32 Gd12 N16 O64'
_chemical_formula_weight         3743.89
_chemical_absolute_configuration ad
_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'
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           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'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+1/2, 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'

_cell_length_a                   18.4916(16)
_cell_length_b                   18.4916(16)
_cell_length_c                   21.4412(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7331.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.9274
_cell_measurement_theta_min      2.3847
_shelx_estimated_absorpt_T_max   0.058
_shelx_estimated_absorpt_T_min   0.046
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16491
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.454
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3681
_reflns_number_total             4200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.168
_refine_diff_density_min         -4.627
_refine_diff_density_rms         0.309
_refine_ls_abs_structure_details 
;
 Flack x determined using 1451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.029
_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)+(0.1071P)²+7.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1467
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C2
 1.32 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C1 \\sim C5 \\sim C4 \\sim C2 \\sim C3: within 3.8A with sigma of 0.02
and sigma for terminal atoms of 0.01
O7 \\sim O1 \\sim O2 \\sim O8 \\sim O6 \\sim O5 \\sim O3 \\sim O4: within 3.8A
with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.65931(3) 0.67885(3) 0.59109(3) 0.01908(19) Uani 1 1 d . . . . .
Gd2 Gd 0.500000 0.64716(6) 0.500000 0.0397(3) Uani 1 2 d S T P . .
O1 O 0.7061(5) 0.4743(5) 0.5972(4) 0.0200(18) Uani 1 1 d . U . . .
O2 O 0.7043(5) 0.5782(5) 0.6489(4) 0.025(2) Uani 1 1 d . U . . .
O3 O 0.7643(7) 0.7161(7) 0.6622(5) 0.042(2) Uani 1 1 d . U . . .
O4 O 0.7808(7) 0.7245(7) 0.5641(5) 0.042(2) Uani 1 1 d . U . . .
O5 O 0.8714(7) 0.7446(8) 0.6266(6) 0.049(3) Uani 1 1 d . U . . .
O6 O 0.6551(7) 0.8091(6) 0.6007(6) 0.041(2) Uani 1 1 d . U . . .
O7 O 0.6088(5) 0.7097(5) 0.4917(5) 0.0233(19) Uani 1 1 d . U . . .
O8 O 0.5799(4) 0.5821(4) 0.4362(3) 0.0118(14) Uani 1 1 d . U . . .
N1 N 0.6924(8) 0.3985(8) 0.7028(6) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.8090(6) 0.7299(7) 0.6192(7) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.6927(11) 0.3619(9) 0.7571(7) 0.042(3) Uani 1 1 d D U . . .
H1 H 0.685680 0.312118 0.755473 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7018(13) 0.3906(10) 0.8102(8) 0.055(4) Uani 1 1 d D U . . .
H2 H 0.694741 0.363103 0.846005 0.066 Uiso 1 1 calc R . . . .
C3 C 0.7219(13) 0.4622(11) 0.8156(9) 0.058(4) Uani 1 1 d . U . . .
H3 H 0.737354 0.481610 0.853371 0.070 Uiso 1 1 calc R . . . .
C4 C 0.7181(12) 0.5026(11) 0.7634(7) 0.050(4) Uani 1 1 d . U . . .
H4 H 0.725918 0.552227 0.766125 0.060 Uiso 1 1 calc R . . . .
C5 C 0.7026(11) 0.4719(9) 0.7053(7) 0.041(3) Uani 1 1 d . U . . .
C6 C 0.7043(8) 0.5129(8) 0.6456(6) 0.028(3) Uani 1 1 d . U . . .


_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 3.8475(6) 4_565 ?
Gd1 Gd2 3.5827(6) . ?
Gd1 O1 2.524(9) 3_655 ?
Gd1 O2 2.385(9) . ?
Gd1 O3 2.564(11) . ?
Gd1 O4 2.468(12) . ?
Gd1 O6 2.418(11) . ?
Gd1 O7 2.396(10) . ?
Gd1 O7 2.387(9) 7_556 ?
Gd1 O8 2.393(7) 7_556 ?
Gd1 N1 2.635(14) 3_655 ?
Gd1 N2 2.987(11) . ?
Gd2 O1 2.399(9) 3_655 ?
Gd2 O1 2.399(9) 7_556 ?
Gd2 O7 2.327(9) 5_656 ?
Gd2 O7 2.327(9) . ?
Gd2 O8 2.393(8) 7_556 ?
Gd2 O8 2.346(8) . ?
Gd2 O8 2.393(8) 3_655 ?
Gd2 O8 2.346(8) 5_656 ?
O1 C6 1.261(16) . ?
O2 C6 1.211(18) . ?
O3 N2 1.265(17) . ?
O4 N2 1.295(17) . ?
O5 N2 1.196(17) . ?
N1 C1 1.35(2) . ?
N1 C5 1.37(2) . ?
C1 C2 1.269(19) . ?
C2 C3 1.38(3) . ?
C3 C4 1.35(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.49(2) . ?

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 62.27(3) . 4_565 ?
O1 Gd1 Gd2 98.1(2) 3_655 4_565 ?
O1 Gd1 Gd2 41.9(2) 3_655 . ?
O1 Gd1 O3 131.1(4) 3_655 . ?
O1 Gd1 N1 62.4(3) 3_655 3_655 ?
O1 Gd1 N2 146.5(3) 3_655 . ?
O2 Gd1 Gd2 67.3(2) . 4_565 ?
O2 Gd1 Gd2 116.3(2) . . ?
O2 Gd1 O1 118.0(3) . 3_655 ?
O2 Gd1 O3 68.7(4) . . ?
O2 Gd1 O4 94.1(4) . . ?
O2 Gd1 O6 138.0(4) . . ?
O2 Gd1 O7 80.0(3) . 7_556 ?
O2 Gd1 O7 141.6(3) . . ?
O2 Gd1 O8 74.9(3) . 7_556 ?
O2 Gd1 N1 75.1(4) . 3_655 ?
O2 Gd1 N2 79.5(4) . . ?
O3 Gd1 Gd2 125.2(3) . 4_565 ?
O3 Gd1 Gd2 172.4(3) . . ?
O3 Gd1 N1 75.0(4) . 3_655 ?
O3 Gd1 N2 24.9(3) . . ?
O4 Gd1 Gd2 132.6(3) . . ?
O4 Gd1 Gd2 103.2(3) . 4_565 ?
O4 Gd1 O1 146.5(4) . 3_655 ?
O4 Gd1 O3 50.1(4) . . ?
O4 Gd1 N1 123.3(4) . 3_655 ?
O4 Gd1 N2 25.3(4) . . ?
O6 Gd1 Gd2 100.5(3) . . ?
O6 Gd1 Gd2 153.8(3) . 4_565 ?
O6 Gd1 O1 76.4(4) . 3_655 ?
O6 Gd1 O3 72.9(4) . . ?
O6 Gd1 O4 73.0(4) . . ?
O6 Gd1 N1 79.3(4) . 3_655 ?
O6 Gd1 N2 72.4(4) . . ?
O7 Gd1 Gd2 74.4(2) . 4_565 ?
O7 Gd1 Gd2 34.8(2) 7_556 4_565 ?
O7 Gd1 Gd2 80.0(2) 7_556 . ?
O7 Gd1 Gd2 39.9(2) . . ?
O7 Gd1 O1 67.5(3) . 3_655 ?
O7 Gd1 O1 121.9(3) 7_556 3_655 ?
O7 Gd1 O3 139.5(3) . . ?
O7 Gd1 O3 107.0(4) 7_556 . ?
O7 Gd1 O4 93.7(4) . . ?
O7 Gd1 O4 69.9(3) 7_556 . ?
O7 Gd1 O6 80.0(4) . . ?
O7 Gd1 O6 128.0(4) 7_556 . ?
O7 Gd1 O7 67.7(3) . 7_556 ?
O7 Gd1 O8 74.5(3) . 7_556 ?
O7 Gd1 N1 128.9(4) . 3_655 ?
O7 Gd1 N1 152.4(4) 7_556 3_655 ?
O7 Gd1 N2 117.8(4) . . ?
O7 Gd1 N2 87.7(3) 7_556 . ?
O8 Gd1 Gd2 35.31(19) 7_556 4_565 ?
O8 Gd1 Gd2 41.52(19) 7_556 . ?
O8 Gd1 O1 65.3(3) 7_556 3_655 ?
O8 Gd1 O3 143.4(3) 7_556 . ?
O8 Gd1 O4 138.3(3) 7_556 . ?
O8 Gd1 O6 139.7(3) 7_556 . ?
O8 Gd1 O7 68.7(3) 7_556 7_556 ?
O8 Gd1 N1 93.0(4) 7_556 3_655 ?
O8 Gd1 N2 147.5(3) 7_556 . ?
N1 Gd1 Gd2 100.2(3) 3_655 . ?
N1 Gd1 Gd2 121.3(3) 3_655 4_565 ?
N1 Gd1 N2 99.4(4) 3_655 . ?
N2 Gd1 Gd2 115.3(3) . 4_565 ?
N2 Gd1 Gd2 157.5(3) . . ?
Gd1 Gd2 Gd1 173.31(4) 7_556 3_655 ?
Gd1 Gd2 Gd1 161.17(4) . 5_656 ?
Gd1 Gd2 Gd1 114.87(2) . 3_655 ?
Gd1 Gd2 Gd1 114.87(2) 5_656 7_556 ?
Gd1 Gd2 Gd1 63.92(2) . 7_556 ?
Gd1 Gd2 Gd1 63.92(2) 5_656 3_655 ?
O1 Gd2 Gd1 104.1(2) 7_556 3_655 ?
O1 Gd2 Gd1 72.7(2) 7_556 7_556 ?
O1 Gd2 Gd1 104.1(2) 3_655 7_556 ?
O1 Gd2 Gd1 124.2(2) 3_655 5_656 ?
O1 Gd2 Gd1 72.7(2) 3_655 3_655 ?
O1 Gd2 Gd1 44.7(2) 7_556 5_656 ?
O1 Gd2 Gd1 44.7(2) 3_655 . ?
O1 Gd2 Gd1 124.2(2) 7_556 . ?
O1 Gd2 O1 126.0(4) 3_655 7_556 ?
O7 Gd2 Gd1 126.0(2) . 5_656 ?
O7 Gd2 Gd1 35.8(2) 5_656 3_655 ?
O7 Gd2 Gd1 41.4(2) . . ?
O7 Gd2 Gd1 138.8(2) . 3_655 ?
O7 Gd2 Gd1 126.0(2) 5_656 . ?
O7 Gd2 Gd1 41.4(2) 5_656 5_656 ?
O7 Gd2 Gd1 35.8(2) . 7_556 ?
O7 Gd2 Gd1 138.8(2) 5_656 7_556 ?
O7 Gd2 O1 70.7(3) . 3_655 ?
O7 Gd2 O1 83.1(3) . 7_556 ?
O7 Gd2 O1 83.1(3) 5_656 3_655 ?
O7 Gd2 O1 70.7(3) 5_656 7_556 ?
O7 Gd2 O7 120.4(4) . 5_656 ?
O7 Gd2 O8 75.7(3) . 7_556 ?
O7 Gd2 O8 70.4(3) 5_656 5_656 ?
O7 Gd2 O8 147.6(3) 5_656 . ?
O7 Gd2 O8 147.6(3) . 5_656 ?
O7 Gd2 O8 139.7(3) . 3_655 ?
O7 Gd2 O8 139.7(3) 5_656 7_556 ?
O7 Gd2 O8 75.7(3) 5_656 3_655 ?
O7 Gd2 O8 70.4(3) . . ?
O8 Gd2 Gd1 156.73(18) 7_556 5_656 ?
O8 Gd2 Gd1 77.00(18) 3_655 3_655 ?
O8 Gd2 Gd1 150.18(18) . 3_655 ?
O8 Gd2 Gd1 83.32(18) . . ?
O8 Gd2 Gd1 106.60(18) 3_655 7_556 ?
O8 Gd2 Gd1 106.50(18) 5_656 . ?
O8 Gd2 Gd1 36.12(18) 5_656 3_655 ?
O8 Gd2 Gd1 156.73(18) 3_655 . ?
O8 Gd2 Gd1 106.60(18) 7_556 3_655 ?
O8 Gd2 Gd1 106.50(18) . 5_656 ?
O8 Gd2 Gd1 41.52(18) 3_655 5_656 ?
O8 Gd2 Gd1 83.32(18) 5_656 5_656 ?
O8 Gd2 Gd1 36.12(18) . 7_556 ?
O8 Gd2 Gd1 41.52(18) 7_556 . ?
O8 Gd2 Gd1 77.00(18) 7_556 7_556 ?
O8 Gd2 Gd1 150.18(18) 5_656 7_556 ?
O8 Gd2 O1 81.4(3) . 7_556 ?
O8 Gd2 O1 81.4(3) 5_656 3_655 ?
O8 Gd2 O1 67.3(3) 7_556 3_655 ?
O8 Gd2 O1 127.9(3) 5_656 7_556 ?
O8 Gd2 O1 149.2(3) 3_655 3_655 ?
O8 Gd2 O1 67.3(3) 3_655 7_556 ?
O8 Gd2 O1 149.2(3) 7_556 7_556 ?
O8 Gd2 O1 127.9(3) . 3_655 ?
O8 Gd2 O8 70.6(3) . 7_556 ?
O8 Gd2 O8 78.5(3) . 3_655 ?
O8 Gd2 O8 118.3(4) . 5_656 ?
O8 Gd2 O8 78.5(3) 5_656 7_556 ?
O8 Gd2 O8 117.4(4) 3_655 7_556 ?
O8 Gd2 O8 70.6(3) 5_656 3_655 ?
Gd2 O1 Gd1 93.4(3) 4_565 4_565 ?
C6 O1 Gd1 126.3(9) . 4_565 ?
C6 O1 Gd2 126.2(9) . 4_565 ?
C6 O2 Gd1 138.4(9) . . ?
N2 O3 Gd1 96.6(8) . . ?
N2 O4 Gd1 100.4(8) . . ?
Gd1 O7 Gd1 110.9(4) . 7_556 ?
Gd2 O7 Gd1 98.7(3) . . ?
Gd2 O7 Gd1 109.4(4) . 7_556 ?
Gd2 O8 Gd1 108.6(3) . 7_556 ?
Gd2 O8 Gd1 97.0(3) 4_565 7_556 ?
Gd2 O8 Gd2 108.6(3) . 4_565 ?
C1 N1 Gd1 125.6(11) . 4_565 ?
C1 N1 C5 117.6(14) . . ?
C5 N1 Gd1 116.8(10) . 4_565 ?
O3 N2 Gd1 58.5(7) . . ?
O3 N2 O4 112.7(11) . . ?
O4 N2 Gd1 54.4(6) . . ?
O5 N2 Gd1 173.2(12) . . ?
O5 N2 O3 125.4(14) . . ?
O5 N2 O4 121.9(14) . . ?
C2 C1 N1 124.5(17) . . ?
C1 C2 C3 120.9(19) . . ?
C4 C3 C2 116.6(18) . . ?
C3 C4 C5 121.7(19) . . ?
N1 C5 C6 118.3(14) . . ?
C4 C5 N1 117.7(15) . . ?
C4 C5 C6 123.7(15) . . ?
O1 C6 C5 114.9(13) . . ?
O2 C6 O1 127.8(14) . . ?
O2 C6 C5 117.3(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
