# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1420402'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H106 Cl2 Dy2 N4 O2'
_chemical_formula_weight         1263.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0806(8)
_cell_length_b                   11.5773(9)
_cell_length_c                   13.7888(10)
_cell_angle_alpha                108.8510(10)
_cell_angle_beta                 105.6940(10)
_cell_angle_gamma                102.0520(10)
_cell_volume                     1524.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16593
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.57
_reflns_number_total             6916
_reflns_number_gt                6343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)²+1.1253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6916
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.963424(11) 0.489076(11) 0.141469(9) 0.03190(5) Uani 1 1 d . . .
Cl1 Cl 0.87362(7) 0.56140(8) -0.02861(6) 0.04513(16) Uani 1 1 d . . .
O1 O 1.0752(2) 0.3751(2) 0.2370(2) 0.0544(5) Uani 1 1 d . . .
N1 N 0.7721(2) 0.3616(2) 0.11358(19) 0.0409(5) Uani 1 1 d . . .
N2 N 1.0433(2) 0.6770(2) 0.27877(19) 0.0404(5) Uani 1 1 d . . .
C1 C 1.1756(3) 0.7542(3) 0.3631(2) 0.0420(6) Uani 1 1 d . . .
H1A H 1.1881 0.8448 0.3751 0.050 Uiso 1 1 calc R . .
C2 C 1.2828(3) 0.7167(3) 0.3233(3) 0.0520(7) Uani 1 1 d . . .
H2A H 1.2723 0.7251 0.2540 0.062 Uiso 1 1 calc R . .
H2B H 1.2719 0.6270 0.3102 0.062 Uiso 1 1 calc R . .
C3 C 1.1964(3) 0.7452(4) 0.4741(3) 0.0572(8) Uani 1 1 d . . .
H3A H 1.1316 0.7735 0.5023 0.069 Uiso 1 1 calc R . .
H3B H 1.1823 0.6559 0.4642 0.069 Uiso 1 1 calc R . .
C4 C 1.3349(4) 0.8273(4) 0.5573(3) 0.0693(10) Uani 1 1 d . . .
H4A H 1.3475 0.8254 0.6329 0.083 Uiso 1 1 d R . .
H4B H 1.3454 0.9249 0.5771 0.083 Uiso 1 1 d R . .
H11 H 1.3499 0.8809 0.6196 0.083 Uiso 1 1 d R . .
C5 C 1.4421(4) 0.7949(4) 0.5170(3) 0.0705(11) Uani 1 1 d . . .
H5A H 1.4412 0.7090 0.5113 0.085 Uiso 1 1 calc R . .
H5B H 1.5279 0.8554 0.5697 0.085 Uiso 1 1 calc R . .
C6 C 1.4227(3) 0.8006(4) 0.4063(3) 0.0644(9) Uani 1 1 d . . .
H6A H 1.4874 0.7708 0.3789 0.077 Uiso 1 1 calc R . .
H6B H 1.4370 0.8892 0.4142 0.077 Uiso 1 1 calc R . .
C13 C 0.9503(3) 0.7480(3) 0.2621(2) 0.0440(6) Uani 1 1 d . . .
H13 H 0.8693 0.6841 0.2023 0.053 Uiso 1 1 calc R . .
C14 C 0.9926(4) 0.8530(3) 0.2212(3) 0.0564(8) Uani 1 1 d . . .
H14A H 1.0705 0.9218 0.2785 0.068 Uiso 1 1 calc R . .
H14B H 1.0159 0.8165 0.1576 0.068 Uiso 1 1 calc R . .
C15 C 0.8813(5) 0.9084(4) 0.1898(4) 0.0814(12) Uani 1 1 d . . .
H15A H 0.9116 0.9759 0.1664 0.098 Uiso 1 1 calc R . .
H15B H 0.8060 0.8409 0.1285 0.098 Uiso 1 1 calc R . .
C16 C 0.8381(6) 0.9631(5) 0.2850(5) 0.0963(16) Uani 1 1 d . . .
H16A H 0.7641 0.9925 0.2610 0.116 Uiso 1 1 calc R . .
H16B H 0.9104 1.0368 0.3435 0.116 Uiso 1 1 calc R . .
C17 C 0.7973(5) 0.8626(5) 0.3284(4) 0.0872(14) Uani 1 1 d . . .
H17A H 0.7179 0.7941 0.2727 0.105 Uiso 1 1 calc R . .
H17B H 0.7765 0.9018 0.3927 0.105 Uiso 1 1 calc R . .
C18 C 0.9070(4) 0.8051(4) 0.3590(3) 0.0587(8) Uani 1 1 d . . .
H18A H 0.8756 0.7381 0.3825 0.070 Uiso 1 1 calc R . .
H18B H 0.9829 0.8719 0.4203 0.070 Uiso 1 1 calc R . .
C19 C 0.6627(3) 0.3697(3) 0.1535(3) 0.0507(7) Uani 1 1 d . . .
H19 H 0.5969 0.2831 0.1182 0.061 Uiso 1 1 calc R . .
C20 C 0.5939(4) 0.4591(5) 0.1223(5) 0.0847(14) Uani 1 1 d . . .
H20A H 0.5544 0.4257 0.0427 0.102 Uiso 1 1 calc R . .
H20B H 0.6594 0.5431 0.1478 0.102 Uiso 1 1 calc R . .
C21 C 0.4856(5) 0.4755(7) 0.1704(6) 0.117(2) Uani 1 1 d . . .
H21A H 0.4528 0.5414 0.1548 0.141 Uiso 1 1 calc R . .
H21B H 0.4122 0.3951 0.1347 0.141 Uiso 1 1 calc R . .
C22 C 0.5348(6) 0.5122(5) 0.2910(6) 0.1043(19) Uani 1 1 d . . .
H22A H 0.5988 0.5985 0.3276 0.125 Uiso 1 1 calc R . .
H22B H 0.4613 0.5135 0.3164 0.125 Uiso 1 1 calc R . .
C23 C 0.5971(5) 0.4220(5) 0.3210(4) 0.0874(14) Uani 1 1 d . . .
H23A H 0.5302 0.3382 0.2924 0.105 Uiso 1 1 calc R . .
H23B H 0.6334 0.4528 0.4006 0.105 Uiso 1 1 calc R . .
C24 C 0.7082(4) 0.4073(4) 0.2761(3) 0.0684(10) Uani 1 1 d . . .
H24A H 0.7808 0.4882 0.3129 0.082 Uiso 1 1 calc R . .
H24B H 0.7411 0.3420 0.2931 0.082 Uiso 1 1 calc R . .
C25 C 1.0422(5) 0.3587(5) 0.3276(3) 0.0765(11) Uani 1 1 d . . .
H25A H 0.9542 0.2969 0.3006 0.092 Uiso 1 1 calc R . .
H25B H 1.0443 0.4402 0.3788 0.092 Uiso 1 1 calc R . .
C26 C 1.1575(6) 0.2985(6) 0.2123(5) 0.1028(19) Uani 1 1 d . . .
H26A H 1.2306 0.3461 0.1997 0.123 Uiso 1 1 calc R . .
H26B H 1.1067 0.2199 0.1467 0.123 Uiso 1 1 calc R . .
C27 C 1.2074(7) 0.2677(9) 0.3081(7) 0.160(4) Uani 1 1 d . . .
H27A H 1.1896 0.1754 0.2846 0.192 Uiso 1 1 calc R . .
H27B H 1.3025 0.3103 0.3447 0.192 Uiso 1 1 calc R . .
C28 C 1.1415(7) 0.3118(8) 0.3815(6) 0.139(3) Uani 1 1 d . . .
H28A H 1.2046 0.3806 0.4501 0.167 Uiso 1 1 calc R . .
H28B H 1.0994 0.2416 0.3976 0.167 Uiso 1 1 calc R . .
C33 C 0.7469(3) 0.2402(3) 0.0221(3) 0.0526(7) Uani 1 1 d . . .
H33 H 0.8254 0.2536 0.0019 0.063 Uiso 1 1 calc R . .
C34 C 0.7411(5) 0.1261(4) 0.0523(3) 0.0739(11) Uani 1 1 d . . .
H34A H 0.6664 0.1088 0.0754 0.089 Uiso 1 1 calc R . .
H34B H 0.8213 0.1463 0.1138 0.089 Uiso 1 1 calc R . .
C35 C 0.7267(6) 0.0038(4) -0.0457(4) 0.1011(18) Uani 1 1 d . . .
H35A H 0.8066 0.0167 -0.0628 0.121 Uiso 1 1 calc R . .
H35B H 0.7160 -0.0694 -0.0253 0.121 Uiso 1 1 calc R . .
C36 C 0.6089(6) -0.0248(4) -0.1462(4) 0.1010(17) Uani 1 1 d . . .
H36A H 0.6043 -0.0992 -0.2070 0.121 Uiso 1 1 calc R . .
H36B H 0.5283 -0.0458 -0.1312 0.121 Uiso 1 1 calc R . .
C37 C 0.6174(5) 0.0854(4) -0.1775(3) 0.0850(13) Uani 1 1 d . . .
H37A H 0.5386 0.0647 -0.2404 0.102 Uiso 1 1 calc R . .
H37B H 0.6934 0.1011 -0.1993 0.102 Uiso 1 1 calc R . .
C38 C 0.6305(4) 0.2081(4) -0.0828(3) 0.0630(9) Uani 1 1 d . . .
H38A H 0.6430 0.2799 -0.1049 0.076 Uiso 1 1 calc R . .
H38B H 0.5492 0.1965 -0.0678 0.076 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
Dy1 N1 2.169(2) . ?
Dy1 N2 2.174(2) . ?
Dy1 O1 2.436(2) . ?
Dy1 Cl1 2.7197(7) 2_765 ?
Dy1 Cl1 2.7469(7) . ?
Dy1 C33 2.946(3) . ?
Dy1 C13 2.977(3) . ?
Cl1 Dy1 2.7197(7) 2_765 ?
O1 C26 1.430(5) . ?
O1 C25 1.451(4) . ?
N1 C33 1.464(4) . ?
N1 C19 1.468(4) . ?
N2 C13 1.463(4) . ?
N2 C1 1.470(3) . ?
C1 C2 1.521(4) . ?
C1 C3 1.526(4) . ?
C1 H1A 0.9800 . ?
C2 C6 1.533(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.507(6) . ?
C4 H4A 1.0215 . ?
C4 H4B 1.0457 . ?
C4 H11 0.8280 . ?
C5 C6 1.508(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 C18 1.536(4) . ?
C13 C14 1.538(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.514(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.530(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.509(5) . ?
C19 C24 1.509(5) . ?
C19 H19 0.9800 . ?
C20 C21 1.537(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.483(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.472(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.535(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C28 1.458(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.473(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.429(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C33 C34 1.502(5) . ?
C33 C38 1.529(4) . ?
C33 H33 0.9800 . ?
C34 C35 1.553(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.466(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.535(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 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
N1 Dy1 N2 118.19(9) . . ?
N1 Dy1 O1 90.43(8) . . ?
N2 Dy1 O1 97.24(8) . . ?
N1 Dy1 Cl1 127.47(7) . 2_765 ?
N2 Dy1 Cl1 114.29(6) . 2_765 ?
O1 Dy1 Cl1 80.70(6) . 2_765 ?
N1 Dy1 Cl1 96.00(6) . . ?
N2 Dy1 Cl1 99.59(6) . . ?
O1 Dy1 Cl1 156.43(6) . . ?
Cl1 Dy1 Cl1 77.39(2) 2_765 . ?
N1 Dy1 C33 28.43(9) . . ?
N2 Dy1 C33 146.52(9) . . ?
O1 Dy1 C33 84.58(9) . . ?
Cl1 Dy1 C33 99.04(7) 2_765 . ?
Cl1 Dy1 C33 90.33(7) . . ?
N1 Dy1 C13 102.22(9) . . ?
N2 Dy1 C13 27.80(8) . . ?
O1 Dy1 C13 121.90(8) . . ?
Cl1 Dy1 C13 126.39(6) 2_765 . ?
Cl1 Dy1 C13 78.87(6) . . ?
C33 Dy1 C13 128.44(9) . . ?
Dy1 Cl1 Dy1 102.61(2) 2_765 . ?
C26 O1 C25 107.6(3) . . ?
C26 O1 Dy1 132.5(2) . . ?
C25 O1 Dy1 119.1(2) . . ?
C33 N1 C19 115.4(2) . . ?
C33 N1 Dy1 106.72(18) . . ?
C19 N1 Dy1 137.6(2) . . ?
C13 N2 C1 115.6(2) . . ?
C13 N2 Dy1 108.31(17) . . ?
C1 N2 Dy1 134.01(18) . . ?
N2 C1 C2 110.7(2) . . ?
N2 C1 C3 114.6(3) . . ?
C2 C1 C3 108.5(3) . . ?
N2 C1 H1A 107.6 . . ?
C2 C1 H1A 107.6 . . ?
C3 C1 H1A 107.6 . . ?
C1 C2 C6 112.4(3) . . ?
C1 C2 H2A 109.1 . . ?
C6 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C6 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C1 111.7(3) . . ?
C4 C3 H3A 109.3 . . ?
C1 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 112.8(3) . . ?
C5 C4 H4A 112.2 . . ?
C3 C4 H4A 111.9 . . ?
C5 C4 H4B 110.1 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 99.6 . . ?
C5 C4 H11 123.5 . . ?
C3 C4 H11 123.6 . . ?
H4A C4 H11 44.3 . . ?
H4B C4 H11 55.3 . . ?
C4 C5 C6 111.2(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C2 111.1(3) . . ?
C5 C6 H6A 109.4 . . ?
C2 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C13 C18 116.2(3) . . ?
N2 C13 C14 114.6(3) . . ?
C18 C13 C14 108.9(3) . . ?
N2 C13 Dy1 43.89(12) . . ?
C18 C13 Dy1 134.7(2) . . ?
C14 C13 Dy1 116.44(19) . . ?
N2 C13 H13 105.3 . . ?
C18 C13 H13 105.3 . . ?
C14 C13 H13 105.3 . . ?
Dy1 C13 H13 62.4 . . ?
C15 C14 C13 111.1(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.7(4) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 110.9(4) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.6(4) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 112.0(3) . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N1 C19 C20 112.9(3) . . ?
N1 C19 C24 111.5(3) . . ?
C20 C19 C24 110.5(3) . . ?
N1 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C24 C19 H19 107.2 . . ?
C19 C20 C21 113.3(4) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 112.3(4) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 111.8(4) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 112.3(4) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 112.7(4) . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O1 C25 C28 106.4(4) . . ?
O1 C25 H25A 110.4 . . ?
C28 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C28 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
O1 C26 C27 106.7(5) . . ?
O1 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O1 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C28 C27 C26 107.9(4) . . ?
C28 C27 H27A 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 C25 107.5(5) . . ?
C27 C28 H28A 110.2 . . ?
C25 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
C25 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N1 C33 C34 114.5(3) . . ?
N1 C33 C38 115.1(3) . . ?
C34 C33 C38 111.4(3) . . ?
N1 C33 Dy1 44.85(13) . . ?
C34 C33 Dy1 124.4(2) . . ?
C38 C33 Dy1 124.1(2) . . ?
N1 C33 H33 104.9 . . ?
C34 C33 H33 104.9 . . ?
C38 C33 H33 104.9 . . ?
Dy1 C33 H33 60.0 . . ?
C33 C34 C35 111.7(4) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 110.9(4) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 111.6(4) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.9(4) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 112.0(3) . . ?
C33 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C33 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?

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
N1 Dy1 Cl1 Dy1 -127.10(7) . . . 2_765 ?
N2 Dy1 Cl1 Dy1 112.93(7) . . . 2_765 ?
O1 Dy1 Cl1 Dy1 -22.06(15) . . . 2_765 ?
Cl1 Dy1 Cl1 Dy1 0.0 2_765 . . 2_765 ?
C33 Dy1 Cl1 Dy1 -99.19(7) . . . 2_765 ?
C13 Dy1 Cl1 Dy1 131.58(6) . . . 2_765 ?
N1 Dy1 O1 C26 114.9(4) . . . . ?
N2 Dy1 O1 C26 -126.6(4) . . . . ?
Cl1 Dy1 O1 C26 -13.1(4) 2_765 . . . ?
Cl1 Dy1 O1 C26 8.7(5) . . . . ?
C33 Dy1 O1 C26 87.0(4) . . . . ?
C13 Dy1 O1 C26 -140.4(4) . . . . ?
N1 Dy1 O1 C25 -53.4(3) . . . . ?
N2 Dy1 O1 C25 65.1(3) . . . . ?
Cl1 Dy1 O1 C25 178.7(3) 2_765 . . . ?
Cl1 Dy1 O1 C25 -159.5(2) . . . . ?
C33 Dy1 O1 C25 -81.2(3) . . . . ?
C13 Dy1 O1 C25 51.3(3) . . . . ?
N2 Dy1 N1 C33 -176.21(17) . . . . ?
O1 Dy1 N1 C33 -77.76(19) . . . . ?
Cl1 Dy1 N1 C33 0.8(2) 2_765 . . . ?
Cl1 Dy1 N1 C33 79.52(18) . . . . ?
C13 Dy1 N1 C33 159.40(18) . . . . ?
N2 Dy1 N1 C19 10.9(3) . . . . ?
O1 Dy1 N1 C19 109.3(3) . . . . ?
Cl1 Dy1 N1 C19 -172.1(3) 2_765 . . . ?
Cl1 Dy1 N1 C19 -93.4(3) . . . . ?
C33 Dy1 N1 C19 -172.9(4) . . . . ?
C13 Dy1 N1 C19 -13.5(3) . . . . ?
N1 Dy1 N2 C13 -59.9(2) . . . . ?
O1 Dy1 N2 C13 -154.29(17) . . . . ?
Cl1 Dy1 N2 C13 122.67(16) 2_765 . . . ?
Cl1 Dy1 N2 C13 42.27(18) . . . . ?
C33 Dy1 N2 C13 -63.2(2) . . . . ?
N1 Dy1 N2 C1 137.7(2) . . . . ?
O1 Dy1 N2 C1 43.3(3) . . . . ?
Cl1 Dy1 N2 C1 -39.7(3) 2_765 . . . ?
Cl1 Dy1 N2 C1 -120.1(2) . . . . ?
C33 Dy1 N2 C1 134.5(2) . . . . ?
C13 Dy1 N2 C1 -162.4(4) . . . . ?
C13 N2 C1 C2 -137.2(3) . . . . ?
Dy1 N2 C1 C2 24.2(4) . . . . ?
C13 N2 C1 C3 99.7(3) . . . . ?
Dy1 N2 C1 C3 -98.9(3) . . . . ?
N2 C1 C2 C6 176.7(3) . . . . ?
C3 C1 C2 C6 -56.8(4) . . . . ?
N2 C1 C3 C4 -180.0(3) . . . . ?
C2 C1 C3 C4 55.8(4) . . . . ?
C1 C3 C4 C5 -55.5(4) . . . . ?
C3 C4 C5 C6 53.5(5) . . . . ?
C4 C5 C6 C2 -53.2(4) . . . . ?
C1 C2 C6 C5 56.6(4) . . . . ?
C1 N2 C13 C18 -65.8(3) . . . . ?
Dy1 N2 C13 C18 128.2(2) . . . . ?
C1 N2 C13 C14 62.7(3) . . . . ?
Dy1 N2 C13 C14 -103.3(2) . . . . ?
C1 N2 C13 Dy1 166.0(3) . . . . ?
N1 Dy1 C13 N2 128.72(18) . . . . ?
O1 Dy1 C13 N2 30.5(2) . . . . ?
Cl1 Dy1 C13 N2 -72.40(19) 2_765 . . . ?
Cl1 Dy1 C13 N2 -137.48(18) . . . . ?
C33 Dy1 C13 N2 141.07(18) . . . . ?
N1 Dy1 C13 C18 46.2(3) . . . . ?
N2 Dy1 C13 C18 -82.5(3) . . . . ?
O1 Dy1 C13 C18 -52.0(3) . . . . ?
Cl1 Dy1 C13 C18 -154.9(3) 2_765 . . . ?
Cl1 Dy1 C13 C18 140.1(3) . . . . ?
C33 Dy1 C13 C18 58.6(3) . . . . ?
N1 Dy1 C13 C14 -132.4(2) . . . . ?
N2 Dy1 C13 C14 98.9(3) . . . . ?
O1 Dy1 C13 C14 129.4(2) . . . . ?
Cl1 Dy1 C13 C14 26.5(2) 2_765 . . . ?
Cl1 Dy1 C13 C14 -38.6(2) . . . . ?
C33 Dy1 C13 C14 -120.0(2) . . . . ?
N2 C13 C14 C15 171.6(3) . . . . ?
C18 C13 C14 C15 -56.3(4) . . . . ?
Dy1 C13 C14 C15 122.7(3) . . . . ?
C13 C14 C15 C16 57.4(5) . . . . ?
C14 C15 C16 C17 -55.7(6) . . . . ?
C15 C16 C17 C18 54.7(6) . . . . ?
C16 C17 C18 C13 -55.8(5) . . . . ?
N2 C13 C18 C17 -172.9(3) . . . . ?
C14 C13 C18 C17 55.8(4) . . . . ?
Dy1 C13 C18 C17 -122.9(3) . . . . ?
C33 N1 C19 C20 -107.7(4) . . . . ?
Dy1 N1 C19 C20 64.8(4) . . . . ?
C33 N1 C19 C24 127.1(3) . . . . ?
Dy1 N1 C19 C24 -60.4(4) . . . . ?
N1 C19 C20 C21 -176.0(4) . . . . ?
C24 C19 C20 C21 -50.3(6) . . . . ?
C19 C20 C21 C22 52.1(7) . . . . ?
C20 C21 C22 C23 -53.6(6) . . . . ?
C21 C22 C23 C24 54.8(6) . . . . ?
N1 C19 C24 C23 177.6(3) . . . . ?
C20 C19 C24 C23 51.2(5) . . . . ?
C22 C23 C24 C19 -54.3(6) . . . . ?
C26 O1 C25 C28 20.2(6) . . . . ?
Dy1 O1 C25 C28 -168.8(4) . . . . ?
C25 O1 C26 C27 -17.0(6) . . . . ?
Dy1 O1 C26 C27 173.8(4) . . . . ?
O1 C26 C27 C28 7.3(9) . . . . ?
C26 C27 C28 C25 5.2(10) . . . . ?
O1 C25 C28 C27 -15.5(8) . . . . ?
C19 N1 C33 C34 -70.3(4) . . . . ?
Dy1 N1 C33 C34 115.0(3) . . . . ?
C19 N1 C33 C38 60.7(4) . . . . ?
Dy1 N1 C33 C38 -114.0(3) . . . . ?
C19 N1 C33 Dy1 174.7(3) . . . . ?
N2 Dy1 C33 N1 6.1(3) . . . . ?
O1 Dy1 C33 N1 101.00(19) . . . . ?
Cl1 Dy1 C33 N1 -179.33(17) 2_765 . . . ?
Cl1 Dy1 C33 N1 -102.05(18) . . . . ?
C13 Dy1 C33 N1 -26.0(2) . . . . ?
N1 Dy1 C33 C34 -91.4(4) . . . . ?
N2 Dy1 C33 C34 -85.4(3) . . . . ?
O1 Dy1 C33 C34 9.6(3) . . . . ?
Cl1 Dy1 C33 C34 89.2(3) 2_765 . . . ?
Cl1 Dy1 C33 C34 166.5(3) . . . . ?
C13 Dy1 C33 C34 -117.5(3) . . . . ?
N1 Dy1 C33 C38 92.6(3) . . . . ?
N2 Dy1 C33 C38 98.6(3) . . . . ?
O1 Dy1 C33 C38 -166.4(3) . . . . ?
Cl1 Dy1 C33 C38 -86.7(3) 2_765 . . . ?
Cl1 Dy1 C33 C38 -9.5(3) . . . . ?
C13 Dy1 C33 C38 66.5(3) . . . . ?
N1 C33 C34 C35 -174.9(4) . . . . ?
C38 C33 C34 C35 52.3(5) . . . . ?
Dy1 C33 C34 C35 -124.1(3) . . . . ?
C33 C34 C35 C36 -54.5(6) . . . . ?
C34 C35 C36 C37 56.5(7) . . . . ?
C35 C36 C37 C38 -56.7(6) . . . . ?
N1 C33 C38 C37 175.5(3) . . . . ?
C34 C33 C38 C37 -52.1(5) . . . . ?
Dy1 C33 C38 C37 124.4(3) . . . . ?
C36 C37 C38 C33 54.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_Y2
_database_code_depnum_ccdc_archive 'CCDC 1560852'
loop_
_audit_author_name
_audit_author_address
'You-Song Ding'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H104 Cl2 N4 O2 Y2'
_chemical_formula_sum            'C56 H104 Cl2 N4 O2 Y2'
_chemical_formula_weight         1114.15
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   11.0839(17)
_cell_length_b                   11.5625(18)
_cell_length_c                   13.800(2)
_cell_angle_alpha                108.736(2)
_cell_angle_beta                 105.790(2)
_cell_angle_gamma                102.087(2)
_cell_volume                     1523.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15316
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.927
_diffrn_reflns_theta_max         24.927
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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                4216
_reflns_number_total             5227
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.042
_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)+(0.0433P)²+0.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0842
_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 Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
;
_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
Y1 Y 0.96452(3) 0.98894(2) 0.64159(2) 0.03299(10) Uani 1 1 d . . . . .
Cl1 Cl 0.87516(7) 1.06224(7) 0.47212(6) 0.04657(19) Uani 1 1 d . . . . .
N1 N 0.7734(2) 0.8634(2) 0.61478(19) 0.0417(6) Uani 1 1 d . . . . .
N2 N 1.0436(2) 1.1759(2) 0.77904(18) 0.0398(6) Uani 1 1 d . . . . .
O1 O 1.0754(2) 0.8753(2) 0.73593(18) 0.0547(6) Uani 1 1 d . . . . .
C1 C 0.7472(3) 0.7409(3) 0.5231(3) 0.0546(8) Uani 1 1 d . . . . .
H1 H 0.8271 0.7547 0.5024 0.065 Uiso 1 1 calc R . . . .
C2 C 0.6306(4) 0.7083(3) 0.4176(3) 0.0649(10) Uani 1 1 d . . . . .
H2A H 0.5475 0.6963 0.4325 0.078 Uiso 1 1 calc R . . . .
H2B H 0.6433 0.7815 0.3948 0.078 Uiso 1 1 calc R . . . .
C3 C 0.6179(5) 0.5858(4) 0.3237(3) 0.0901(14) Uani 1 1 d . . . . .
H3A H 0.5372 0.5644 0.2595 0.108 Uiso 1 1 calc R . . . .
H3B H 0.6953 0.6023 0.3015 0.108 Uiso 1 1 calc R . . . .
C4 C 0.6102(5) 0.4761(4) 0.3547(3) 0.1028(16) Uani 1 1 d . . . . .
H4A H 0.6063 0.4005 0.2928 0.123 Uiso 1 1 calc R . . . .
H4B H 0.5276 0.4536 0.3694 0.123 Uiso 1 1 calc R . . . .
C5 C 0.7268(5) 0.5046(3) 0.4548(4) 0.1044(17) Uani 1 1 d . . . . .
H5A H 0.8084 0.5169 0.4376 0.125 Uiso 1 1 calc R . . . .
H5B H 0.7151 0.4302 0.4761 0.125 Uiso 1 1 calc R . . . .
C6 C 0.7422(4) 0.6278(3) 0.5525(3) 0.0783(12) Uani 1 1 d . . . . .
H6A H 0.6667 0.6103 0.5768 0.094 Uiso 1 1 calc R . . . .
H6B H 0.8246 0.6486 0.6148 0.094 Uiso 1 1 calc R . . . .
C7 C 0.6634(3) 0.8708(3) 0.6544(3) 0.0519(8) Uani 1 1 d . . . . .
H7 H 0.5965 0.7823 0.6184 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7087(4) 0.9078(4) 0.7766(3) 0.0692(10) Uani 1 1 d . . . . .
H8A H 0.7830 0.9905 0.8143 0.083 Uiso 1 1 calc R . . . .
H8B H 0.7421 0.8410 0.7938 0.083 Uiso 1 1 calc R . . . .
C9 C 0.5981(5) 0.9225(4) 0.8211(4) 0.0913(14) Uani 1 1 d . . . . .
H9A H 0.5303 0.8366 0.7926 0.110 Uiso 1 1 calc R . . . .
H9B H 0.6355 0.9546 0.9023 0.110 Uiso 1 1 calc R . . . .
C10 C 0.5343(5) 1.0114(5) 0.7905(5) 0.1087(17) Uani 1 1 d . . . . .
H10A H 0.5988 1.1001 0.8281 0.130 Uiso 1 1 calc R . . . .
H10B H 0.4589 1.0114 0.8159 0.130 Uiso 1 1 calc R . . . .
C11 C 0.4856(4) 0.9751(5) 0.6701(5) 0.118(2) Uani 1 1 d . . . . .
H11A H 0.4515 1.0422 0.6541 0.142 Uiso 1 1 calc R . . . .
H11B H 0.4110 0.8927 0.6335 0.142 Uiso 1 1 calc R . . . .
C12 C 0.5943(4) 0.9600(4) 0.6226(4) 0.0845(13) Uani 1 1 d . . . . .
H12A H 0.5543 0.9259 0.5414 0.101 Uiso 1 1 calc R . . . .
H12B H 0.6608 1.0461 0.6488 0.101 Uiso 1 1 calc R . . . .
C13 C 0.9512(3) 1.2481(3) 0.7623(2) 0.0457(7) Uani 1 1 d . . . . .
H13 H 0.8686 1.1830 0.7012 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9072(3) 1.3040(3) 0.8594(3) 0.0595(9) Uani 1 1 d . . . . .
H14A H 0.8741 1.2346 0.8822 0.071 Uiso 1 1 calc R . . . .
H14B H 0.9845 1.3714 0.9227 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7984(4) 1.3623(4) 0.8289(4) 0.0867(13) Uani 1 1 d . . . . .
H15A H 0.7173 1.2926 0.7721 0.104 Uiso 1 1 calc R . . . .
H15B H 0.7773 1.4021 0.8945 0.104 Uiso 1 1 calc R . . . .
C16 C 0.8385(5) 1.4628(4) 0.7860(4) 0.0996(15) Uani 1 1 d . . . . .
H16A H 0.9124 1.5380 0.8457 0.120 Uiso 1 1 calc R . . . .
H16B H 0.7628 1.4928 0.7617 0.120 Uiso 1 1 calc R . . . .
C17 C 0.8817(4) 1.4080(4) 0.6900(3) 0.0832(12) Uani 1 1 d . . . . .
H17A H 0.8049 1.3392 0.6273 0.100 Uiso 1 1 calc R . . . .
H17B H 0.9128 1.4771 0.6662 0.100 Uiso 1 1 calc R . . . .
C18 C 0.9924(3) 1.3529(3) 0.7217(3) 0.0580(9) Uani 1 1 d . . . . .
H18A H 1.0717 1.4233 0.7803 0.070 Uiso 1 1 calc R . . . .
H18B H 1.0165 1.3161 0.6571 0.070 Uiso 1 1 calc R . . . .
C19 C 1.1759(3) 1.2541(3) 0.8636(2) 0.0437(7) Uani 1 1 d . . . . .
H19 H 1.1884 1.3464 0.8755 0.052 Uiso 1 1 calc R . . . .
C20 C 1.2826(3) 1.2164(3) 0.8236(3) 0.0541(8) Uani 1 1 d . . . . .
H20A H 1.2718 1.2251 0.7529 0.065 Uiso 1 1 calc R . . . .
H20B H 1.2714 1.1247 0.8103 0.065 Uiso 1 1 calc R . . . .
C21 C 1.4226(3) 1.3004(3) 0.9067(3) 0.0660(10) Uani 1 1 d . . . . .
H21A H 1.4886 1.2699 0.8791 0.079 Uiso 1 1 calc R . . . .
H21B H 1.4373 1.3909 0.9144 0.079 Uiso 1 1 calc R . . . .
C22 C 1.4423(4) 1.2955(4) 1.0171(3) 0.0717(11) Uani 1 1 d . . . . .
H22A H 1.5302 1.3570 1.0704 0.086 Uiso 1 1 calc R . . . .
H22B H 1.4408 1.2077 1.0116 0.086 Uiso 1 1 calc R . . . .
C23 C 1.3357(3) 1.3292(4) 1.0586(3) 0.0682(10) Uani 1 1 d . . . . .
H23A H 1.3456 1.4212 1.0745 0.082 Uiso 1 1 calc R . . . .
H23B H 1.3470 1.3171 1.1280 0.082 Uiso 1 1 calc R . . . .
C24 C 1.1965(3) 1.2451(3) 0.9744(2) 0.0591(9) Uani 1 1 d . . . . .
H24A H 1.1830 1.1540 0.9646 0.071 Uiso 1 1 calc R . . . .
H24B H 1.1297 1.2731 1.0026 0.071 Uiso 1 1 calc R . . . .
C25 C 1.0443(4) 0.8600(4) 0.8275(3) 0.0770(11) Uani 1 1 d . . . . .
H25A H 0.9540 0.7982 0.8011 0.092 Uiso 1 1 calc R . . . .
H25B H 1.0488 0.9439 0.8803 0.092 Uiso 1 1 calc R . . . .
C26 C 1.1426(6) 0.8114(6) 0.8794(5) 0.136(2) Uani 1 1 d . . . . .
H26A H 1.2082 0.8809 0.9492 0.164 Uiso 1 1 calc R . . . .
H26B H 1.0992 0.7399 0.8959 0.164 Uiso 1 1 calc R . . . .
C27 C 1.1570(5) 0.7979(5) 0.7107(4) 0.0992(15) Uani 1 1 d . . . . .
H27A H 1.2321 0.8462 0.6981 0.119 Uiso 1 1 calc R . . . .
H27B H 1.1048 0.7178 0.6437 0.119 Uiso 1 1 calc R . . . .
C28 C 1.2060(6) 0.7669(7) 0.8061(6) 0.157(3) Uani 1 1 d . . . . .
H28A H 1.1864 0.6723 0.7822 0.188 Uiso 1 1 calc R . . . .
H28B H 1.3032 0.8091 0.8431 0.188 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
Y1 Cl1 2.7076(8) 2_776 ?
Y1 Cl1 2.7448(8) . ?
Y1 N1 2.161(2) . ?
Y1 N2 2.169(2) . ?
Y1 O1 2.415(2) . ?
Cl1 Y1 2.7075(8) 2_776 ?
N1 C1 1.472(4) . ?
N1 C7 1.473(4) . ?
N2 C13 1.467(4) . ?
N2 C19 1.471(3) . ?
O1 C25 1.450(4) . ?
O1 C27 1.433(4) . ?
C1 C2 1.534(4) . ?
C1 C6 1.483(4) . ?
C2 C3 1.530(5) . ?
C3 C4 1.457(5) . ?
C4 C5 1.499(6) . ?
C5 C6 1.554(5) . ?
C7 C8 1.505(5) . ?
C7 C12 1.511(5) . ?
C8 C9 1.528(5) . ?
C9 C10 1.469(6) . ?
C10 C11 1.482(7) . ?
C11 C12 1.536(5) . ?
C13 C14 1.545(4) . ?
C13 C18 1.528(4) . ?
C14 C15 1.527(5) . ?
C15 C16 1.505(6) . ?
C16 C17 1.523(6) . ?
C17 C18 1.522(5) . ?
C19 C20 1.520(4) . ?
C19 C24 1.524(4) . ?
C20 C21 1.533(4) . ?
C21 C22 1.500(5) . ?
C22 C23 1.514(5) . ?
C23 C24 1.532(4) . ?
C25 C26 1.451(6) . ?
C26 C28 1.409(7) . ?
C27 C28 1.468(6) . ?

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
Cl1 Y1 Cl1 77.08(3) 2_776 . ?
N1 Y1 Cl1 127.64(6) . 2_776 ?
N1 Y1 Cl1 96.10(6) . . ?
N1 Y1 N2 117.28(9) . . ?
N1 Y1 O1 90.68(8) . . ?
N2 Y1 Cl1 115.03(6) . 2_776 ?
N2 Y1 Cl1 99.70(6) . . ?
N2 Y1 O1 97.20(8) . . ?
O1 Y1 Cl1 156.37(6) . . ?
O1 Y1 Cl1 80.85(5) . 2_776 ?
Y1 Cl1 Y1 102.91(3) 2_776 . ?
C1 N1 Y1 106.56(18) . . ?
C1 N1 C7 114.8(2) . . ?
C7 N1 Y1 138.39(19) . . ?
C13 N2 Y1 108.58(17) . . ?
C13 N2 C19 114.9(2) . . ?
C19 N2 Y1 134.26(18) . . ?
C25 O1 Y1 119.27(19) . . ?
C27 O1 Y1 132.5(2) . . ?
C27 O1 C25 107.5(3) . . ?
N1 C1 C2 115.5(3) . . ?
N1 C1 C6 115.1(3) . . ?
C6 C1 C2 111.3(3) . . ?
C3 C2 C1 112.0(3) . . ?
C4 C3 C2 112.3(3) . . ?
C3 C4 C5 111.8(3) . . ?
C4 C5 C6 111.2(4) . . ?
C1 C6 C5 112.5(3) . . ?
N1 C7 C8 111.5(3) . . ?
N1 C7 C12 112.7(3) . . ?
C8 C7 C12 110.9(3) . . ?
C7 C8 C9 112.7(3) . . ?
C10 C9 C8 112.7(4) . . ?
C9 C10 C11 112.0(4) . . ?
C10 C11 C12 112.3(4) . . ?
C7 C12 C11 112.9(3) . . ?
N2 C13 C14 115.8(2) . . ?
N2 C13 C18 115.5(3) . . ?
C18 C13 C14 109.2(2) . . ?
C15 C14 C13 111.7(3) . . ?
C16 C15 C14 112.3(3) . . ?
C15 C16 C17 110.8(3) . . ?
C18 C17 C16 111.3(3) . . ?
C17 C18 C13 111.7(3) . . ?
N2 C19 C20 110.3(2) . . ?
N2 C19 C24 114.4(2) . . ?
C20 C19 C24 108.8(3) . . ?
C19 C20 C21 112.1(3) . . ?
C22 C21 C20 111.4(3) . . ?
C21 C22 C23 111.6(3) . . ?
C22 C23 C24 111.6(3) . . ?
C19 C24 C23 111.6(3) . . ?
O1 C25 C26 106.3(4) . . ?
C28 C26 C25 107.9(4) . . ?
O1 C27 C28 106.2(4) . . ?
C26 C28 C27 108.5(4) . . ?

_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_Gd2
_database_code_depnum_ccdc_archive 'CCDC 1560851'
loop_
_audit_author_name
_audit_author_address
'You-Song Ding'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_sum            'C56 H104 Cl2 Gd2 N4 O2'
_chemical_formula_weight         1250.83
_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'
Cl Cl 0.1484 0.1585 '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      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                   11.095(2)
_cell_length_b                   11.523(2)
_cell_length_c                   13.869(3)
_cell_angle_alpha                108.507(2)
_cell_angle_beta                 106.262(2)
_cell_angle_gamma                101.839(2)
_cell_volume                     1527.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12278
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.584
_diffrn_reflns_theta_max         24.584
_diffrn_reflns_theta_min         1.668
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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                4577
_reflns_number_total             5011
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+0.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0531
_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 Riding coordinates:
 C14(H14A,H14B), C46(H46A,H46B)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C31(H31)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.53627(2) 0.51092(2) 0.35814(2) 0.03457(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62457(8) 0.43325(9) 0.52746(6) 0.0495(2) Uani 1 1 d . . . . .
O1 O 0.4228(2) 0.6262(2) 0.2605(2) 0.0580(6) Uani 1 1 d . . . . .
N1 N 0.4582(2) 0.3220(2) 0.2195(2) 0.0432(6) Uani 1 1 d . . . . .
N2 N 0.7302(2) 0.6393(2) 0.3866(2) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.3256(3) 0.2445(3) 0.1360(2) 0.0465(8) Uani 1 1 d . . . . .
H1 H 0.3132 0.1519 0.1240 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3024(4) 0.2541(4) 0.0258(3) 0.0615(10) Uani 1 1 d . . . . .
H2A H 0.3683 0.2258 -0.0031 0.074 Uiso 1 1 calc R . . . .
H2B H 0.3159 0.3454 0.0359 0.074 Uiso 1 1 calc R . . . .
C3 C 0.1634(4) 0.1716(4) -0.0572(3) 0.0730(12) Uani 1 1 d . . . . .
H3A H 0.1513 0.1840 -0.1263 0.088 Uiso 1 1 calc R . . . .
H3B H 0.1528 0.0793 -0.0732 0.088 Uiso 1 1 calc R . . . .
C4 C 0.0583(4) 0.2068(4) -0.0149(3) 0.0746(12) Uani 1 1 d . . . . .
H4A H 0.0611 0.2955 -0.0083 0.090 Uiso 1 1 calc R . . . .
H4B H -0.0304 0.1468 -0.0679 0.090 Uiso 1 1 calc R . . . .
C5 C 0.0795(4) 0.1999(4) 0.0949(3) 0.0705(11) Uani 1 1 d . . . . .
H5A H 0.0649 0.1090 0.0865 0.085 Uiso 1 1 calc R . . . .
H5B H 0.0141 0.2304 0.1232 0.085 Uiso 1 1 calc R . . . .
C6 C 0.2196(3) 0.2828(4) 0.1769(3) 0.0569(9) Uani 1 1 d . . . . .
H6A H 0.2310 0.3748 0.1905 0.068 Uiso 1 1 calc R . . . .
H6B H 0.2316 0.2735 0.2472 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5518(3) 0.2505(3) 0.2360(3) 0.0475(8) Uani 1 1 d . . . . .
H7 H 0.6345 0.3156 0.2970 0.057 Uiso 1 1 calc R . . . .
C8 C 0.5948(4) 0.1950(4) 0.1398(3) 0.0615(10) Uani 1 1 d . . . . .
H8A H 0.5172 0.1274 0.0770 0.074 Uiso 1 1 calc R . . . .
H8B H 0.6268 0.2646 0.1168 0.074 Uiso 1 1 calc R . . . .
C9 C 0.7042(5) 0.1370(5) 0.1701(4) 0.0903(15) Uani 1 1 d . . . . .
H9A H 0.7249 0.0975 0.1047 0.108 Uiso 1 1 calc R . . . .
H9B H 0.7855 0.2069 0.2266 0.108 Uiso 1 1 calc R . . . .
C10 C 0.6655(6) 0.0362(5) 0.2130(5) 0.1009(17) Uani 1 1 d . . . . .
H10A H 0.5918 -0.0392 0.1536 0.121 Uiso 1 1 calc R . . . .
H10B H 0.7418 0.0064 0.2373 0.121 Uiso 1 1 calc R . . . .
C11 C 0.6231(5) 0.0893(5) 0.3074(4) 0.0859(14) Uani 1 1 d . . . . .
H11A H 0.6999 0.1581 0.3700 0.103 Uiso 1 1 calc R . . . .
H11B H 0.5927 0.0195 0.3308 0.103 Uiso 1 1 calc R . . . .
C12 C 0.5110(4) 0.1446(4) 0.2759(3) 0.0600(9) Uani 1 1 d . . . . .
H12A H 0.4317 0.0743 0.2172 0.072 Uiso 1 1 calc R . . . .
H12B H 0.4871 0.1808 0.3401 0.072 Uiso 1 1 calc R . . . .
C13 C 0.7573(4) 0.7618(3) 0.4770(3) 0.0625(10) Uani 1 1 d . . . . .
H13 H 0.6773 0.7480 0.4971 0.075 Uiso 1 1 calc R . . . .
C14 C 0.7614(5) 0.8742(4) 0.4494(4) 0.0914(15) Uani 1 1 d . . . . .
H14A H 0.6939 0.8665 0.3847 0.110 Uiso 1 1 d R . . . .
H14B H 0.8201 0.8913 0.4124 0.110 Uiso 1 1 d R . . . .
C15 C 0.7730(6) 0.9965(4) 0.5466(4) 0.122(2) Uani 1 1 d . . . . .
H15A H 0.7838 1.0719 0.5263 0.147 Uiso 1 1 calc R . . . .
H15B H 0.6910 0.9820 0.5627 0.147 Uiso 1 1 calc R . . . .
C16 C 0.8904(6) 1.0233(5) 0.6463(4) 0.123(2) Uani 1 1 d . . . . .
H16A H 0.9727 1.0461 0.6319 0.148 Uiso 1 1 calc R . . . .
H16B H 0.8946 1.0984 0.7084 0.148 Uiso 1 1 calc R . . . .
C17 C 0.8834(6) 0.9145(5) 0.6760(4) 0.1061(18) Uani 1 1 d . . . . .
H17A H 0.8057 0.8969 0.6972 0.127 Uiso 1 1 calc R . . . .
H17B H 0.9640 0.9358 0.7404 0.127 Uiso 1 1 calc R . . . .
C18 C 0.8720(4) 0.7923(4) 0.5824(3) 0.0726(11) Uani 1 1 d . . . . .
H18A H 0.9559 0.8047 0.5690 0.087 Uiso 1 1 calc R . . . .
H18B H 0.8584 0.7182 0.6042 0.087 Uiso 1 1 calc R . . . .
C31 C 0.8387(3) 0.6303(4) 0.3470(3) 0.0552(9) Uani 1 1 d . . . . .
H31 H 0.9060 0.7186 0.3831 0.066 Uiso 1 1 calc R . . . .
C32 C 0.9079(4) 0.5414(5) 0.3784(5) 0.0886(15) Uani 1 1 d . . . . .
H32A H 0.8413 0.4557 0.3533 0.106 Uiso 1 1 calc R . . . .
H32B H 0.9496 0.5760 0.4592 0.106 Uiso 1 1 calc R . . . .
C33 C 1.0146(5) 0.5241(7) 0.3298(6) 0.122(2) Uani 1 1 d . . . . .
H33A H 1.0901 0.6057 0.3660 0.147 Uiso 1 1 calc R . . . .
H33B H 1.0477 0.4559 0.3453 0.147 Uiso 1 1 calc R . . . .
C34 C 0.9644(6) 0.4885(6) 0.2103(6) 0.113(2) Uani 1 1 d . . . . .
H34A H 1.0389 0.4871 0.1844 0.136 Uiso 1 1 calc R . . . .
H34B H 0.8989 0.4004 0.1730 0.136 Uiso 1 1 calc R . . . .
C35 C 0.9019(5) 0.5792(5) 0.1804(4) 0.0919(15) Uani 1 1 d . . . . .
H35A H 0.8632 0.5476 0.0996 0.110 Uiso 1 1 calc R . . . .
H35B H 0.9704 0.6646 0.2088 0.110 Uiso 1 1 calc R . . . .
C36 C 0.7937(4) 0.5949(4) 0.2258(3) 0.0731(11) Uani 1 1 d . . . . .
H36A H 0.7608 0.6628 0.2094 0.088 Uiso 1 1 calc R . . . .
H36B H 0.7186 0.5128 0.1879 0.088 Uiso 1 1 calc R . . . .
C43 C 0.4563(5) 0.6445(5) 0.1720(3) 0.0818(13) Uani 1 1 d . . . . .
H43A H 0.4545 0.5617 0.1198 0.098 Uiso 1 1 calc R . . . .
H43B H 0.5461 0.7079 0.2005 0.098 Uiso 1 1 calc R . . . .
C44 C 0.3568(7) 0.6924(8) 0.1181(6) 0.142(3) Uani 1 1 d . . . . .
H44A H 0.4001 0.7667 0.1047 0.171 Uiso 1 1 calc R . . . .
H44B H 0.2943 0.6235 0.0468 0.171 Uiso 1 1 calc R . . . .
C45 C 0.2885(8) 0.7308(9) 0.1876(7) 0.174(4) Uani 1 1 d . . . . .
H45A H 0.1922 0.6838 0.1488 0.208 Uiso 1 1 calc R . . . .
H45B H 0.3023 0.8247 0.2109 0.208 Uiso 1 1 calc R . . . .
C46 C 0.3393(6) 0.7016(6) 0.2825(5) 0.112(2) Uani 1 1 d . . . . .
H46A H 0.3672 0.7577 0.3558 0.134 Uiso 1 1 d R . . . .
H46B H 0.2673 0.6541 0.2922 0.134 Uiso 1 1 d 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 Cl1 2.7431(9) 2_666 ?
Gd1 Cl1 2.7713(9) . ?
Gd1 O1 2.462(2) . ?
Gd1 N1 2.196(2) . ?
Gd1 N2 2.195(2) . ?
Gd1 C7 3.009(3) . ?
Gd1 C13 2.982(4) . ?
Cl1 Gd1 2.7430(9) 2_666 ?
O1 C43 1.441(5) . ?
O1 C46 1.423(5) . ?
N1 C1 1.468(4) . ?
N1 C7 1.466(4) . ?
N2 C13 1.465(4) . ?
N2 C31 1.466(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.521(5) . ?
C1 C6 1.525(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.536(5) . ?
C7 C12 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.458(6) . ?
C13 C18 1.526(5) . ?
C14 H14A 0.9589 . ?
C14 H14B 0.9622 . ?
C14 C15 1.563(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.503(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.433(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.499(5) . ?
C31 C36 1.501(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.534(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.478(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.469(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.460(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.406(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.451(7) . ?
C46 H46A 0.9343 . ?
C46 H46B 0.9399 . ?

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
Cl1 Gd1 Cl1 77.43(3) 2_666 . ?
Cl1 Gd1 C7 78.80(7) . . ?
Cl1 Gd1 C7 128.27(7) 2_666 . ?
Cl1 Gd1 C13 91.37(8) . . ?
Cl1 Gd1 C13 98.60(8) 2_666 . ?
O1 Gd1 Cl1 156.95(6) . . ?
O1 Gd1 Cl1 80.66(6) . 2_666 ?
O1 Gd1 C7 121.24(9) . . ?
O1 Gd1 C13 84.85(9) . . ?
N1 Gd1 Cl1 99.11(7) . . ?
N1 Gd1 Cl1 116.36(7) . 2_666 ?
N1 Gd1 O1 96.96(9) . . ?
N1 Gd1 C7 27.45(9) . . ?
N1 Gd1 C13 144.87(11) . . ?
N2 Gd1 Cl1 96.65(7) . . ?
N2 Gd1 Cl1 126.56(7) . 2_666 ?
N2 Gd1 O1 90.61(9) . . ?
N2 Gd1 N1 117.02(10) . . ?
N2 Gd1 C7 101.29(9) . . ?
N2 Gd1 C13 27.96(10) . . ?
C13 Gd1 C7 127.25(10) . . ?
Gd1 Cl1 Gd1 102.57(3) 2_666 . ?
C43 O1 Gd1 119.4(2) . . ?
C46 O1 Gd1 132.9(3) . . ?
C46 O1 C43 106.9(3) . . ?
C1 N1 Gd1 133.4(2) . . ?
C7 N1 Gd1 108.88(18) . . ?
C7 N1 C1 115.4(2) . . ?
C13 N2 Gd1 107.4(2) . . ?
C13 N2 C31 114.9(3) . . ?
C31 N2 Gd1 137.4(2) . . ?
N1 C1 H1 107.8 . . ?
N1 C1 C2 114.7(3) . . ?
N1 C1 C6 110.1(2) . . ?
C2 C1 H1 107.8 . . ?
C2 C1 C6 108.5(3) . . ?
C6 C1 H1 107.8 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.1(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(3) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.3(3) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.1(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 C5 112.1(3) . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
Gd1 C7 H7 62.6 . . ?
N1 C7 Gd1 43.67(13) . . ?
N1 C7 H7 105.3 . . ?
N1 C7 C8 116.0(3) . . ?
N1 C7 C12 115.0(3) . . ?
C8 C7 Gd1 134.7(2) . . ?
C8 C7 H7 105.3 . . ?
C12 C7 Gd1 116.3(2) . . ?
C12 C7 H7 105.3 . . ?
C12 C7 C8 108.9(3) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 111.8(3) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.2(4) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.1(4) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.4(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 C11 111.4(3) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
Gd1 C13 H13 59.2 . . ?
N2 C13 Gd1 44.63(15) . . ?
N2 C13 H13 103.9 . . ?
N2 C13 C18 115.3(3) . . ?
C14 C13 Gd1 124.5(3) . . ?
C14 C13 N2 116.2(3) . . ?
C14 C13 H13 103.9 . . ?
C14 C13 C18 111.9(3) . . ?
C18 C13 Gd1 123.3(3) . . ?
C18 C13 H13 103.9 . . ?
C13 C14 H14A 119.3 . . ?
C13 C14 H14B 116.2 . . ?
C13 C14 C15 112.7(4) . . ?
H14A C14 H14B 84.0 . . ?
C15 C14 H14A 107.8 . . ?
C15 C14 H14B 113.8 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.7(5) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.1(4) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C16 C17 C18 112.4(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C13 C18 C17 111.6(4) . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N2 C31 H31 106.8 . . ?
N2 C31 C32 113.3(3) . . ?
N2 C31 C36 111.8(3) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C36 111.0(4) . . ?
C36 C31 H31 106.8 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.3(4) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 112.5(4) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.1(5) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.1(4) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C31 C36 C35 113.6(4) . . ?
C31 C36 H36A 108.8 . . ?
C31 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O1 C43 H43A 110.5 . . ?
O1 C43 H43B 110.5 . . ?
O1 C43 C44 106.4(4) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 C43 107.6(5) . . ?
C45 C44 H44A 110.2 . . ?
C45 C44 H44B 110.2 . . ?
C44 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
C44 C45 C46 108.1(5) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
O1 C46 C45 107.3(5) . . ?
O1 C46 H46A 114.4 . . ?
O1 C46 H46B 110.3 . . ?
C45 C46 H46A 126.4 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 87.2 . . ?

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 C43 C44 169.4(4) . . . . ?
Gd1 O1 C46 C45 -172.7(4) . . . . ?
Gd1 N1 C1 C2 99.7(3) . . . . ?
Gd1 N1 C1 C6 -23.0(4) . . . . ?
Gd1 N1 C7 C8 -128.5(3) . . . . ?
Gd1 N1 C7 C12 102.7(3) . . . . ?
Gd1 N2 C13 C14 -113.6(4) . . . . ?
Gd1 N2 C13 C18 112.7(3) . . . . ?
Gd1 N2 C31 C32 -65.3(5) . . . . ?
Gd1 N2 C31 C36 61.0(4) . . . . ?
Gd1 C7 C8 C9 123.6(3) . . . . ?
Gd1 C7 C12 C11 -122.7(3) . . . . ?
Gd1 C13 C14 C15 121.4(4) . . . . ?
Gd1 C13 C18 C17 -122.9(4) . . . . ?
O1 C43 C44 C45 13.8(8) . . . . ?
N1 C1 C2 C3 180.0(3) . . . . ?
N1 C1 C6 C5 -177.2(3) . . . . ?
N1 C7 C8 C9 173.1(3) . . . . ?
N1 C7 C12 C11 -171.4(3) . . . . ?
N2 C13 C14 C15 172.8(4) . . . . ?
N2 C13 C18 C17 -173.8(4) . . . . ?
N2 C31 C32 C33 175.7(4) . . . . ?
N2 C31 C36 C35 -177.7(4) . . . . ?
C1 N1 C7 Gd1 -164.9(3) . . . . ?
C1 N1 C7 C8 66.6(4) . . . . ?
C1 N1 C7 C12 -62.1(4) . . . . ?
C1 C2 C3 C4 56.3(5) . . . . ?
C2 C1 C6 C5 56.6(4) . . . . ?
C2 C3 C4 C5 -54.4(5) . . . . ?
C3 C4 C5 C6 54.4(5) . . . . ?
C4 C5 C6 C1 -56.7(4) . . . . ?
C6 C1 C2 C3 -56.5(4) . . . . ?
C7 N1 C1 C2 -100.2(3) . . . . ?
C7 N1 C1 C6 137.2(3) . . . . ?
C7 C8 C9 C10 55.2(5) . . . . ?
C8 C7 C12 C11 56.5(4) . . . . ?
C8 C9 C10 C11 -54.5(6) . . . . ?
C9 C10 C11 C12 55.4(6) . . . . ?
C10 C11 C12 C7 -57.5(5) . . . . ?
C12 C7 C8 C9 -55.3(4) . . . . ?
C13 N2 C31 C32 107.7(4) . . . . ?
C13 N2 C31 C36 -125.9(3) . . . . ?
C13 C14 C15 C16 54.2(7) . . . . ?
C14 C13 C18 C17 50.6(6) . . . . ?
C14 C15 C16 C17 -56.3(8) . . . . ?
C15 C16 C17 C18 57.0(8) . . . . ?
C16 C17 C18 C13 -53.2(6) . . . . ?
C18 C13 C14 C15 -52.0(6) . . . . ?
C31 N2 C13 Gd1 -175.1(3) . . . . ?
C31 N2 C13 C14 71.3(4) . . . . ?
C31 N2 C13 C18 -62.4(4) . . . . ?
C31 C32 C33 C34 -51.3(7) . . . . ?
C32 C31 C36 C35 -50.1(5) . . . . ?
C32 C33 C34 C35 53.3(7) . . . . ?
C33 C34 C35 C36 -54.1(6) . . . . ?
C34 C35 C36 C31 53.3(6) . . . . ?
C36 C31 C32 C33 49.0(6) . . . . ?
C43 O1 C46 C45 18.0(7) . . . . ?
C43 C44 C45 C46 -2.8(10) . . . . ?
C44 C45 C46 O1 -9.4(9) . . . . ?
C46 O1 C43 C44 -19.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
