# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1_Gd
_database_code_depnum_ccdc_archive 'CCDC 1471319'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H50 Gd N3 O4'
_chemical_formula_moiety         'C37 H50 Gd N3 O4'
_chemical_formula_weight         758.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9180(11)
_cell_length_b                   14.3359(19)
_cell_length_c                   16.3209(17)
_cell_angle_alpha                68.639(4)
_cell_angle_beta                 76.902(5)
_cell_angle_gamma                85.068(5)
_cell_volume                     1680.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5621
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    97
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778.00
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.904

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            20581
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.222
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7659
_reflns_number_gt                7010
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0560
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7659
_refine_ls_number_parameters     412
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0231P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Gd Gd -0.1653 3.9035
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.82073(2) 0.17852(2) 0.68795(2) 0.01083(4) Uani 1 1 d . . . . .
O1 O 0.7861(2) 0.26474(12) 0.55056(11) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.6041(2) 0.19028(12) 0.79610(11) 0.0147(4) Uani 1 1 d . . . . .
O3 O 0.9575(2) 0.03471(12) 0.70443(11) 0.0145(4) Uani 1 1 d . . . . .
O4 O 0.6095(2) 0.06983(12) 0.67400(11) 0.0164(4) Uani 1 1 d . . . . .
N1 N 1.1243(3) 0.24879(14) 0.60101(13) 0.0119(4) Uani 1 1 d . . . . .
N2 N 0.8637(3) 0.35035(14) 0.69421(13) 0.0124(4) Uani 1 1 d . . . . .
N3 N 1.0195(3) 0.16597(14) 0.79469(13) 0.0112(4) Uani 1 1 d . . . . .
C1 C 1.1453(3) 0.35696(17) 0.58364(16) 0.0133(5) Uani 1 1 d . . . . .
H1A H 1.1996 0.3911 0.5195 0.016 Uiso 1 1 calc R U . . .
H1B H 1.2242 0.3638 0.6202 0.016 Uiso 1 1 calc R U . . .
C2 C 0.9729(3) 0.40846(17) 0.60591(16) 0.0138(5) Uani 1 1 d . . . . .
H2A H 0.9966 0.4751 0.6061 0.017 Uiso 1 1 calc R U . . .
H2B H 0.9077 0.4190 0.5581 0.017 Uiso 1 1 calc R U . . .
C3 C 0.9416(3) 0.34598(17) 0.77070(16) 0.0132(5) Uani 1 1 d . . . . .
H3A H 0.8726 0.3887 0.8020 0.016 Uiso 1 1 calc R U . . .
H3B H 1.0606 0.3734 0.7467 0.016 Uiso 1 1 calc R U . . .
C4 C 0.9488(3) 0.24005(17) 0.83810(15) 0.0133(5) Uani 1 1 d . . . . .
H4A H 1.0219 0.2397 0.8801 0.016 Uiso 1 1 calc R U . . .
H4B H 0.8304 0.2195 0.8738 0.016 Uiso 1 1 calc R U . . .
C5 C 1.2070(3) 0.18426(18) 0.75143(15) 0.0139(5) Uani 1 1 d . . . . .
H5A H 1.2768 0.1310 0.7873 0.017 Uiso 1 1 calc R U . . .
H5B H 1.2408 0.2490 0.7517 0.017 Uiso 1 1 calc R U . . .
C6 C 1.2484(3) 0.18629(18) 0.65502(15) 0.0134(5) Uani 1 1 d . . . . .
H6A H 1.3670 0.2127 0.6257 0.016 Uiso 1 1 calc R U . . .
H6B H 1.2464 0.1170 0.6559 0.016 Uiso 1 1 calc R U . . .
C7 C 1.1531(3) 0.22538(18) 0.51660(15) 0.0147(5) Uani 1 1 d . . . . .
H7A H 1.1202 0.1547 0.5334 0.018 Uiso 1 1 calc R U . . .
H7B H 1.2788 0.2310 0.4895 0.018 Uiso 1 1 calc R U . . .
C8 C 1.0571(3) 0.28952(18) 0.44558(16) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.8768(3) 0.30458(17) 0.46685(16) 0.0142(5) Uani 1 1 d . . . . .
C10 C 0.7927(3) 0.36428(18) 0.39763(16) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.8855(3) 0.39780(18) 0.30914(16) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.8271 0.4364 0.2628 0.023 Uiso 1 1 calc R U . . .
C12 C 1.0609(4) 0.37700(19) 0.28592(16) 0.0188(5) Uani 1 1 d . . . . .
C13 C 1.1458(3) 0.32568(18) 0.35563(16) 0.0163(5) Uani 1 1 d . . . . .
H13 H 1.2674 0.3149 0.3417 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6022(4) 0.3861(2) 0.42199(19) 0.0274(6) Uani 1 1 d . . . . .
H14A H 0.5370 0.3233 0.4474 0.033 Uiso 1 1 calc R U . . .
H14B H 0.5628 0.4303 0.3679 0.033 Uiso 1 1 calc R U . . .
H14C H 0.5828 0.4190 0.4665 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1541(4) 0.4050(2) 0.18824(17) 0.0262(6) Uani 1 1 d . . . . .
H15A H 1.1110 0.4699 0.1527 0.031 Uiso 1 1 calc R U . . .
H15B H 1.1327 0.3537 0.1653 0.031 Uiso 1 1 calc R U . . .
H15C H 1.2790 0.4095 0.1836 0.031 Uiso 1 1 calc R U . . .
C16 C 0.6876(3) 0.39795(18) 0.69801(16) 0.0151(5) Uani 1 1 d . . . . .
H16A H 0.6359 0.3882 0.6519 0.018 Uiso 1 1 calc R U . . .
H16B H 0.7019 0.4709 0.6813 0.018 Uiso 1 1 calc R U . . .
C17 C 0.5613(3) 0.36015(17) 0.78693(16) 0.0134(5) Uani 1 1 d . . . . .
C18 C 0.5251(3) 0.25690(18) 0.83140(16) 0.0130(5) Uani 1 1 d . . . . .
C19 C 0.4033(3) 0.22601(18) 0.91413(16) 0.0142(5) Uani 1 1 d . . . . .
C20 C 0.3158(3) 0.29737(19) 0.94711(17) 0.0182(5) Uani 1 1 d . . . . .
H20 H 0.2314 0.2757 1.0018 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3472(3) 0.39951(19) 0.90306(17) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.4728(3) 0.42875(18) 0.82389(16) 0.0163(5) Uani 1 1 d . . . . .
H22 H 0.4994 0.4979 0.7939 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3728(3) 0.11610(18) 0.96628(17) 0.0204(6) Uani 1 1 d . . . . .
H23A H 0.3646 0.0820 0.9251 0.024 Uiso 1 1 calc R U . . .
H23B H 0.2644 0.1069 1.0116 0.024 Uiso 1 1 calc R U . . .
H23C H 0.4694 0.0877 0.9962 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2542(4) 0.4755(2) 0.94206(19) 0.0311(7) Uani 1 1 d . . . . .
H24A H 0.3185 0.4846 0.9833 0.037 Uiso 1 1 calc R U . . .
H24B H 0.1371 0.4516 0.9749 0.037 Uiso 1 1 calc R U . . .
H24C H 0.2468 0.5396 0.8932 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9867(3) 0.06414(17) 0.86580(15) 0.0135(5) Uani 1 1 d . . . . .
H25A H 0.8596 0.0545 0.8862 0.016 Uiso 1 1 calc R U . . .
H25B H 1.0322 0.0629 0.9179 0.016 Uiso 1 1 calc R U . . .
C26 C 1.0634(3) -0.02418(17) 0.83989(15) 0.0124(5) Uani 1 1 d . . . . .
C27 C 1.0436(3) -0.03386(17) 0.75991(16) 0.0124(5) Uani 1 1 d . . . . .
C28 C 1.1195(3) -0.11690(18) 0.73796(16) 0.0143(5) Uani 1 1 d . . . . .
C29 C 1.1965(3) -0.19181(17) 0.80011(17) 0.0175(5) Uani 1 1 d . . . . .
H29 H 1.2414 -0.2493 0.7865 0.021 Uiso 1 1 calc R U . . .
C30 C 1.2105(3) -0.18580(18) 0.88184(17) 0.0167(5) Uani 1 1 d . . . . .
C31 C 1.1465(3) -0.09997(18) 0.89908(16) 0.0149(5) Uani 1 1 d . . . . .
H31 H 1.1598 -0.0926 0.9528 0.018 Uiso 1 1 calc R U . . .
C32 C 1.1172(3) -0.12169(19) 0.64760(17) 0.0194(5) Uani 1 1 d . . . . .
H32A H 1.1949 -0.1753 0.6376 0.023 Uiso 1 1 calc R U . . .
H32B H 1.1561 -0.0575 0.6003 0.023 Uiso 1 1 calc R U . . .
H32C H 0.9990 -0.1354 0.6461 0.023 Uiso 1 1 calc R U . . .
C33 C 1.2974(4) -0.2684(2) 0.94770(19) 0.0273(6) Uani 1 1 d . . . . .
H33A H 1.3865 -0.3008 0.9146 0.033 Uiso 1 1 calc R U . . .
H33B H 1.2106 -0.3179 0.9894 0.033 Uiso 1 1 calc R U . . .
H33C H 1.3512 -0.2397 0.9816 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5548(4) -0.02010(19) 0.75212(19) 0.0235(6) Uani 1 1 d . . . . .
H34A H 0.4267 -0.0236 0.7699 0.028 Uiso 1 1 calc R U . . .
H34B H 0.6014 -0.0206 0.8037 0.028 Uiso 1 1 calc R U . . .
C35 C 0.6271(4) -0.1071(2) 0.7234(2) 0.0327(7) Uani 1 1 d . . . . .
H35A H 0.7492 -0.1213 0.7292 0.039 Uiso 1 1 calc R U . . .
H35B H 0.5572 -0.1684 0.7586 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6119(4) -0.0679(2) 0.6260(2) 0.0403(8) Uani 1 1 d . . . . .
H36A H 0.4932 -0.0777 0.6204 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6958 -0.1017 0.5908 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6534(4) 0.0428(2) 0.59451(19) 0.0287(7) Uani 1 1 d . . . . .
H37A H 0.7780 0.0548 0.5663 0.034 Uiso 1 1 calc R U . . .
H37B H 0.5842 0.0828 0.5500 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 2.1982(16) . ?
Gd1 O3 2.2001(16) . ?
Gd1 O2 2.2093(16) . ?
Gd1 O4 2.4810(17) . ?
Gd1 N3 2.5517(19) . ?
Gd1 N2 2.557(2) . ?
Gd1 N1 2.576(2) . ?
O1 C9 1.329(3) . ?
O2 C18 1.331(3) . ?
O3 C27 1.329(3) . ?
O4 C37 1.447(3) . ?
O4 C34 1.457(3) . ?
N1 C6 1.487(3) . ?
N1 C1 1.488(3) . ?
N1 C7 1.498(3) . ?
N2 C2 1.484(3) . ?
N2 C3 1.493(3) . ?
N2 C16 1.498(3) . ?
N3 C4 1.486(3) . ?
N3 C5 1.493(3) . ?
N3 C25 1.497(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.400(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.411(3) . ?
C10 C11 1.390(3) . ?
C10 C14 1.506(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C15 1.516(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.504(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.394(3) . ?
C17 C18 1.413(3) . ?
C18 C19 1.413(3) . ?
C19 C20 1.388(3) . ?
C19 C23 1.504(3) . ?
C20 C21 1.392(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 C24 1.513(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.396(3) . ?
C26 C27 1.406(3) . ?
C27 C28 1.413(3) . ?
C28 C29 1.389(3) . ?
C28 C32 1.505(3) . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 C33 1.516(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.512(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.511(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.521(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
O1 Gd1 O3 115.04(6) . . ?
O1 Gd1 O2 114.92(6) . . ?
O3 Gd1 O2 119.47(6) . . ?
O1 Gd1 O4 80.11(6) . . ?
O3 Gd1 O4 75.67(6) . . ?
O2 Gd1 O4 81.47(6) . . ?
O1 Gd1 N3 141.11(6) . . ?
O3 Gd1 N3 75.07(6) . . ?
O2 Gd1 N3 86.57(6) . . ?
O4 Gd1 N3 137.25(6) . . ?
O1 Gd1 N2 84.33(6) . . ?
O3 Gd1 N2 139.90(6) . . ?
O2 Gd1 N2 76.28(6) . . ?
O4 Gd1 N2 144.26(6) . . ?
N3 Gd1 N2 69.12(6) . . ?
O1 Gd1 N1 75.64(6) . . ?
O3 Gd1 N1 82.14(6) . . ?
O2 Gd1 N1 142.22(6) . . ?
O4 Gd1 N1 136.01(6) . . ?
N3 Gd1 N1 68.54(6) . . ?
N2 Gd1 N1 68.60(6) . . ?
C9 O1 Gd1 141.10(15) . . ?
C18 O2 Gd1 140.75(15) . . ?
C27 O3 Gd1 141.34(15) . . ?
C37 O4 C34 108.6(2) . . ?
C37 O4 Gd1 115.93(15) . . ?
C34 O4 Gd1 116.42(14) . . ?
C6 N1 C1 111.10(18) . . ?
C6 N1 C7 107.08(18) . . ?
C1 N1 C7 113.14(18) . . ?
C6 N1 Gd1 106.06(13) . . ?
C1 N1 Gd1 114.44(14) . . ?
C7 N1 Gd1 104.41(13) . . ?
C2 N2 C3 111.81(18) . . ?
C2 N2 C16 106.94(17) . . ?
C3 N2 C16 112.61(18) . . ?
C2 N2 Gd1 106.11(14) . . ?
C3 N2 Gd1 113.80(13) . . ?
C16 N2 Gd1 105.00(14) . . ?
C4 N3 C5 111.35(18) . . ?
C4 N3 C25 107.07(17) . . ?
C5 N3 C25 112.71(18) . . ?
C4 N3 Gd1 104.87(13) . . ?
C5 N3 Gd1 115.15(13) . . ?
C25 N3 Gd1 105.02(13) . . ?
N1 C1 C2 112.58(19) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 113.15(19) . . ?
N2 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 112.70(19) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 113.00(19) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 112.70(19) . . ?
N3 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C5 112.74(19) . . ?
N1 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N1 C7 C8 116.6(2) . . ?
N1 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C8 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C13 C8 C9 119.5(2) . . ?
C13 C8 C7 119.0(2) . . ?
C9 C8 C7 121.1(2) . . ?
O1 C9 C8 121.2(2) . . ?
O1 C9 C10 119.9(2) . . ?
C8 C9 C10 118.9(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 C14 122.1(2) . . ?
C9 C10 C14 118.6(2) . . ?
C10 C11 C12 122.5(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 117.5(2) . . ?
C11 C12 C15 121.2(2) . . ?
C13 C12 C15 121.2(2) . . ?
C12 C13 C8 121.8(2) . . ?
C12 C13 H13 119.1 . . ?
C8 C13 H13 119.1 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 116.26(19) . . ?
N2 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
N2 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 C16 119.3(2) . . ?
C18 C17 C16 121.1(2) . . ?
O2 C18 C17 120.7(2) . . ?
O2 C18 C19 120.8(2) . . ?
C17 C18 C19 118.6(2) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 C23 120.8(2) . . ?
C18 C19 C23 119.5(2) . . ?
C19 C20 C21 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C24 121.2(2) . . ?
C20 C21 C24 121.3(2) . . ?
C21 C22 C17 122.3(2) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 116.92(19) . . ?
N3 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N3 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C31 C26 C27 119.6(2) . . ?
C31 C26 C25 119.2(2) . . ?
C27 C26 C25 121.1(2) . . ?
O3 C27 C26 120.9(2) . . ?
O3 C27 C28 120.0(2) . . ?
C26 C27 C28 119.1(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C32 121.5(2) . . ?
C27 C28 C32 119.5(2) . . ?
C28 C29 C30 122.5(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 117.4(2) . . ?
C31 C30 C33 121.4(2) . . ?
C29 C30 C33 121.2(2) . . ?
C30 C31 C26 122.1(2) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 105.7(2) . . ?
O4 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
O4 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C36 C35 C34 101.4(2) . . ?
C36 C35 H35A 111.5 . . ?
C34 C35 H35A 111.5 . . ?
C36 C35 H35B 111.5 . . ?
C34 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
C35 C36 C37 103.6(2) . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
O4 C37 C36 106.2(2) . . ?
O4 C37 H37A 110.5 . . ?
C36 C37 H37A 110.5 . . ?
O4 C37 H37B 110.5 . . ?
C36 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?

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
C6 N1 C1 C2 -130.6(2) . . . . ?
C7 N1 C1 C2 108.9(2) . . . . ?
Gd1 N1 C1 C2 -10.5(2) . . . . ?
C3 N2 C2 C1 68.0(2) . . . . ?
C16 N2 C2 C1 -168.3(2) . . . . ?
Gd1 N2 C2 C1 -56.6(2) . . . . ?
N1 C1 C2 N2 46.3(3) . . . . ?
C2 N2 C3 C4 -130.6(2) . . . . ?
C16 N2 C3 C4 109.0(2) . . . . ?
Gd1 N2 C3 C4 -10.4(2) . . . . ?
C5 N3 C4 C3 67.4(2) . . . . ?
C25 N3 C4 C3 -169.03(19) . . . . ?
Gd1 N3 C4 C3 -57.8(2) . . . . ?
N2 C3 C4 N3 47.5(3) . . . . ?
C4 N3 C5 C6 -130.8(2) . . . . ?
C25 N3 C5 C6 108.9(2) . . . . ?
Gd1 N3 C5 C6 -11.6(2) . . . . ?
C1 N1 C6 C5 69.0(2) . . . . ?
C7 N1 C6 C5 -166.96(19) . . . . ?
Gd1 N1 C6 C5 -55.9(2) . . . . ?
N3 C5 C6 N1 46.7(3) . . . . ?
C6 N1 C7 C8 -172.5(2) . . . . ?
C1 N1 C7 C8 -49.8(3) . . . . ?
Gd1 N1 C7 C8 75.3(2) . . . . ?
N1 C7 C8 C13 135.4(2) . . . . ?
N1 C7 C8 C9 -51.4(3) . . . . ?
Gd1 O1 C9 C8 4.9(4) . . . . ?
Gd1 O1 C9 C10 -174.26(17) . . . . ?
C13 C8 C9 O1 174.7(2) . . . . ?
C7 C8 C9 O1 1.6(4) . . . . ?
C13 C8 C9 C10 -6.0(4) . . . . ?
C7 C8 C9 C10 -179.2(2) . . . . ?
O1 C9 C10 C11 -174.1(2) . . . . ?
C8 C9 C10 C11 6.7(4) . . . . ?
O1 C9 C10 C14 3.5(4) . . . . ?
C8 C9 C10 C14 -175.7(2) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C14 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 -3.9(4) . . . . ?
C10 C11 C12 C15 173.4(2) . . . . ?
C11 C12 C13 C8 4.6(4) . . . . ?
C15 C12 C13 C8 -172.7(2) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C7 C8 C13 C12 173.6(2) . . . . ?
C2 N2 C16 C17 -171.9(2) . . . . ?
C3 N2 C16 C17 -48.7(3) . . . . ?
Gd1 N2 C16 C17 75.7(2) . . . . ?
N2 C16 C17 C22 129.8(2) . . . . ?
N2 C16 C17 C18 -53.1(3) . . . . ?
Gd1 O2 C18 C17 11.2(4) . . . . ?
Gd1 O2 C18 C19 -168.73(17) . . . . ?
C22 C17 C18 O2 178.0(2) . . . . ?
C16 C17 C18 O2 1.0(3) . . . . ?
C22 C17 C18 C19 -2.0(3) . . . . ?
C16 C17 C18 C19 -179.0(2) . . . . ?
O2 C18 C19 C20 -176.5(2) . . . . ?
C17 C18 C19 C20 3.5(3) . . . . ?
O2 C18 C19 C23 4.7(3) . . . . ?
C17 C18 C19 C23 -175.3(2) . . . . ?
C18 C19 C20 C21 -2.1(4) . . . . ?
C23 C19 C20 C21 176.6(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 C24 -178.0(2) . . . . ?
C20 C21 C22 C17 2.3(4) . . . . ?
C24 C21 C22 C17 179.5(2) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C16 C17 C22 C21 176.2(2) . . . . ?
C4 N3 C25 C26 -174.1(2) . . . . ?
C5 N3 C25 C26 -51.3(3) . . . . ?
Gd1 N3 C25 C26 74.8(2) . . . . ?
N3 C25 C26 C31 135.5(2) . . . . ?
N3 C25 C26 C27 -48.2(3) . . . . ?
Gd1 O3 C27 C26 1.9(4) . . . . ?
Gd1 O3 C27 C28 -176.85(16) . . . . ?
C31 C26 C27 O3 176.7(2) . . . . ?
C25 C26 C27 O3 0.4(3) . . . . ?
C31 C26 C27 C28 -4.6(3) . . . . ?
C25 C26 C27 C28 179.2(2) . . . . ?
O3 C27 C28 C29 -174.8(2) . . . . ?
C26 C27 C28 C29 6.4(3) . . . . ?
O3 C27 C28 C32 6.0(3) . . . . ?
C26 C27 C28 C32 -172.8(2) . . . . ?
C27 C28 C29 C30 -3.6(4) . . . . ?
C32 C28 C29 C30 175.6(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C28 C29 C30 C33 -179.2(2) . . . . ?
C29 C30 C31 C26 3.2(4) . . . . ?
C33 C30 C31 C26 -178.8(2) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C25 C26 C31 C30 176.1(2) . . . . ?
C37 O4 C34 C35 20.1(3) . . . . ?
Gd1 O4 C34 C35 -113.0(2) . . . . ?
O4 C34 C35 C36 -35.3(3) . . . . ?
C34 C35 C36 C37 36.8(3) . . . . ?
C34 O4 C37 C36 3.7(3) . . . . ?
Gd1 O4 C37 C36 136.98(19) . . . . ?
C35 C36 C37 O4 -25.8(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014/6



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        1_Gd
