# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_mo_180804a_0m
_database_code_depnum_ccdc_archive 'CCDC 2009914'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 F9 Gd N2 O6'
_chemical_formula_weight         800.73

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8513(8)
_cell_length_b                   12.1261(9)
_cell_length_c                   13.3197(9)
_cell_angle_alpha                90.144(2)
_cell_angle_beta                 106.205(2)
_cell_angle_gamma                116.611(2)
_cell_volume                     1625.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15217
_cell_measurement_theta_min      27.30
_cell_measurement_theta_max      2.40

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.132
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44698
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5699
_reflns_number_gt                5239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+3.3771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5699
_refine_ls_number_parameters     411
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.124
_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_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 0.61990(2) 0.34831(2) 0.25733(2) 0.04253(10) Uani 1 1 d . . . . .
O2 O 0.8104(3) 0.3574(3) 0.2205(2) 0.0510(7) Uani 1 1 d . . . . .
O6 O 0.5322(3) 0.4805(3) 0.2892(3) 0.0560(8) Uani 1 1 d . . . . .
O5 O 0.4394(3) 0.2353(3) 0.3208(3) 0.0607(9) Uani 1 1 d . . . . .
O1 O 0.6667(4) 0.4803(4) 0.1285(3) 0.0653(9) Uani 1 1 d . . . . .
O4 O 0.5851(3) 0.1422(3) 0.2351(3) 0.0585(8) Uani 1 1 d . . . . .
N2 N 0.7218(4) 0.3272(3) 0.4475(3) 0.0440(8) Uani 1 1 d . . . . .
N1 N 0.8083(4) 0.5488(3) 0.3805(3) 0.0462(8) Uani 1 1 d . . . . .
O3 O 0.4410(5) 0.2439(4) 0.1012(3) 0.0834(12) Uani 1 1 d . . . . .
C5 C 0.8223(4) 0.4234(4) 0.5187(3) 0.0395(9) Uani 1 1 d . . . . .
C7 C 0.8696(4) 0.5478(4) 0.4815(3) 0.0385(8) Uani 1 1 d . . . . .
C6 C 0.8759(5) 0.4089(4) 0.6203(3) 0.0477(10) Uani 1 1 d . . . . .
H6 H 0.9477 0.4770 0.6670 0.057 Uiso 1 1 calc R U . . .
F8 F 0.9205(6) 0.2891(6) 0.0257(3) 0.1277(19) Uani 1 1 d . . . . .
F9 F 1.0459(4) 0.3875(6) 0.1757(5) 0.148(3) Uani 1 1 d . . . . .
C2 C 0.8239(5) 0.2938(5) 0.6536(4) 0.0550(11) Uani 1 1 d . . . . .
C8 C 0.9683(4) 0.6566(4) 0.5483(4) 0.0474(10) Uani 1 1 d . . . . .
H8 H 1.0095 0.6524 0.6177 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8300(5) 0.3646(5) 0.1318(3) 0.0500(11) Uani 1 1 d . . . . .
F7 F 0.9011(8) 0.2114(6) 0.1609(6) 0.164(3) Uani 1 1 d . . . . .
C4 C 0.6732(5) 0.2165(4) 0.4802(4) 0.0545(11) Uani 1 1 d . . . . .
H4 H 0.6033 0.1490 0.4317 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7836(6) 0.4137(6) 0.0489(4) 0.0649(14) Uani 1 1 d . . . . .
H25 H 0.8039 0.4078 -0.0129 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7060(6) 0.4734(6) 0.0518(4) 0.0655(14) Uani 1 1 d . . . . .
C12 C 0.8442(5) 0.6595(5) 0.3460(4) 0.0593(12) Uani 1 1 d . . . . .
H12 H 0.8022 0.6617 0.2763 0.071 Uiso 1 1 calc R U . . .
C10 C 1.0057(5) 0.7700(4) 0.5130(4) 0.0534(11) Uani 1 1 d . . . . .
C19 C 0.4439(6) 0.4766(5) 0.3237(5) 0.0627(13) Uani 1 1 d . . . . .
C3 C 0.7199(6) 0.1958(5) 0.5813(4) 0.0587(12) Uani 1 1 d . . . . .
H3 H 0.6817 0.1167 0.6002 0.070 Uiso 1 1 calc R U . . .
C1 C 0.8804(8) 0.2772(7) 0.7644(4) 0.0823(18) Uani 1 1 d . . . . .
H1A H 0.9724 0.3379 0.7919 0.123 Uiso 1 1 calc R U . . .
H1B H 0.8726 0.1949 0.7648 0.123 Uiso 1 1 calc R U . . .
H1C H 0.8325 0.2881 0.8077 0.123 Uiso 1 1 calc R U . . .
C11 C 0.9399(6) 0.7695(5) 0.4088(5) 0.0635(13) Uani 1 1 d . . . . .
H11 H 0.9609 0.8442 0.3815 0.076 Uiso 1 1 calc R U . . .
C21 C 0.3576(6) 0.2584(6) 0.3454(6) 0.0753(17) Uani 1 1 d . . . . .
C27 C 0.9248(6) 0.3149(6) 0.1212(4) 0.0637(13) Uani 1 1 d . . . . .
C9 C 1.1114(6) 0.8876(5) 0.5846(5) 0.0745(16) Uani 1 1 d . . . . .
H9A H 1.0863 0.8969 0.6453 0.112 Uiso 1 1 calc R U . . .
H9B H 1.1220 0.9576 0.5474 0.112 Uiso 1 1 calc R U . . .
H9C H 1.1938 0.8839 0.6068 0.112 Uiso 1 1 calc R U . . .
C20 C 0.3534(8) 0.3696(7) 0.3497(8) 0.098(3) Uani 1 1 d . . . . .
H20 H 0.2866 0.3732 0.3711 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4945(6) 0.0450(5) 0.1756(5) 0.0704(15) Uani 1 1 d . . . . .
F5 F 0.6251(8) -0.0575(6) 0.1977(7) 0.176(3) Uani 1 1 d . . . . .
F4 F 0.5199(10) -0.0844(6) 0.3022(7) 0.185(3) Uani 1 1 d . . . . .
C16 C 0.3643(8) 0.1325(8) 0.0616(6) 0.104(3) Uani 1 1 d . . . . .
C15 C 0.3881(8) 0.0331(7) 0.0939(7) 0.109(3) Uani 1 1 d . . . . .
H15 H 0.3274 -0.0463 0.0572 0.131 Uiso 1 1 calc R U . . .
F2 F 0.3205(10) 0.1035(8) 0.4550(8) 0.209(4) Uani 1 1 d . U . . .
C23 C 0.6675(10) 0.5339(11) -0.0398(6) 0.128(4) Uani 1 1 d . . . . .
H23A H 0.5982 0.4710 -0.0969 0.191 Uiso 1 1 calc R U . . .
H23B H 0.7433 0.5816 -0.0627 0.191 Uiso 1 1 calc R U . . .
H23C H 0.6363 0.5882 -0.0189 0.191 Uiso 1 1 calc R U . . .
F3 F 0.2034(8) 0.0522(8) 0.3173(8) 0.205(3) Uani 1 1 d . U . . .
F6 F 0.4187(8) -0.1731(6) 0.1458(8) 0.230(5) Uani 1 1 d . . . . .
C13 C 0.5073(9) -0.0696(6) 0.2003(8) 0.097(2) Uani 1 1 d . . . . .
C18 C 0.4359(9) 0.5962(7) 0.3390(8) 0.106(3) Uani 1 1 d . . . . .
H18A H 0.5047 0.6625 0.3187 0.160 Uiso 1 1 calc R U . . .
H18B H 0.4471 0.6166 0.4120 0.160 Uiso 1 1 calc R U . . .
H18C H 0.3508 0.5855 0.2961 0.160 Uiso 1 1 calc R U . . .
F1 F 0.1854(9) 0.1657(7) 0.4189(9) 0.229(4) Uani 1 1 d . U . . .
C22 C 0.2521(12) 0.1482(10) 0.3731(11) 0.125(3) Uani 1 1 d . U . . .
C17 C 0.2364(12) 0.1115(12) -0.0290(10) 0.194(7) Uani 1 1 d . . . . .
H17A H 0.1832 0.1355 -0.0007 0.291 Uiso 1 1 calc R U . . .
H17B H 0.1862 0.0250 -0.0592 0.291 Uiso 1 1 calc R U . . .
H17C H 0.2615 0.1611 -0.0826 0.291 Uiso 1 1 calc R 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 O4 2.347(3) . ?
Gd1 O3 2.354(4) . ?
Gd1 O5 2.357(3) . ?
Gd1 O1 2.358(4) . ?
Gd1 O6 2.359(3) . ?
Gd1 O2 2.397(3) . ?
Gd1 N2 2.552(4) . ?
Gd1 N1 2.580(4) . ?
O2 C26 1.262(5) . ?
O6 C19 1.238(6) . ?
O5 C21 1.244(6) . ?
O1 C24 1.252(7) . ?
O4 C14 1.248(6) . ?
N2 C4 1.332(6) . ?
N2 C5 1.341(6) . ?
N1 C12 1.340(6) . ?
N1 C7 1.341(6) . ?
O3 C16 1.248(9) . ?
C5 C6 1.373(6) . ?
C5 C7 1.495(6) . ?
C7 C8 1.390(6) . ?
C6 C2 1.382(7) . ?
C6 H6 0.9300 . ?
F8 C27 1.290(6) . ?
F9 C27 1.282(7) . ?
C2 C3 1.370(8) . ?
C2 C1 1.497(7) . ?
C8 C10 1.371(7) . ?
C8 H8 0.9300 . ?
C26 C25 1.354(7) . ?
C26 C27 1.530(7) . ?
F7 C27 1.306(8) . ?
C4 C3 1.376(7) . ?
C4 H4 0.9300 . ?
C25 C24 1.410(8) . ?
C25 H25 0.9300 . ?
C24 C23 1.494(8) . ?
C12 C11 1.370(8) . ?
C12 H12 0.9300 . ?
C10 C11 1.389(8) . ?
C10 C9 1.496(7) . ?
C19 C20 1.385(9) . ?
C19 C18 1.512(8) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C21 C20 1.373(9) . ?
C21 C22 1.499(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20 0.9300 . ?
C14 C15 1.366(10) . ?
C14 C13 1.492(10) . ?
F5 C13 1.347(11) . ?
F4 C13 1.344(11) . ?
C16 C15 1.399(12) . ?
C16 C17 1.565(11) . ?
C15 H15 0.9300 . ?
F2 C22 1.430(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F3 C22 1.181(12) . ?
F6 C13 1.263(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F1 C22 1.209(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O3 72.98(14) . . ?
O4 Gd1 O5 76.04(12) . . ?
O3 Gd1 O5 76.95(16) . . ?
O4 Gd1 O1 122.40(13) . . ?
O3 Gd1 O1 74.24(16) . . ?
O5 Gd1 O1 137.84(13) . . ?
O4 Gd1 O6 146.24(12) . . ?
O3 Gd1 O6 91.20(14) . . ?
O5 Gd1 O6 71.34(11) . . ?
O1 Gd1 O6 79.13(12) . . ?
O4 Gd1 O2 73.34(12) . . ?
O3 Gd1 O2 105.45(15) . . ?
O5 Gd1 O2 146.84(11) . . ?
O1 Gd1 O2 71.60(11) . . ?
O6 Gd1 O2 140.38(12) . . ?
O4 Gd1 N2 79.37(12) . . ?
O3 Gd1 N2 143.89(15) . . ?
O5 Gd1 N2 74.15(13) . . ?
O1 Gd1 N2 141.55(13) . . ?
O6 Gd1 N2 99.52(12) . . ?
O2 Gd1 N2 87.92(11) . . ?
O4 Gd1 N1 133.21(12) . . ?
O3 Gd1 N1 152.00(15) . . ?
O5 Gd1 N1 114.95(12) . . ?
O1 Gd1 N1 81.24(13) . . ?
O6 Gd1 N1 70.79(12) . . ?
O2 Gd1 N1 78.73(12) . . ?
N2 Gd1 N1 62.65(11) . . ?
C26 O2 Gd1 126.3(3) . . ?
C19 O6 Gd1 138.6(3) . . ?
C21 O5 Gd1 134.8(4) . . ?
C24 O1 Gd1 131.3(4) . . ?
C14 O4 Gd1 133.5(4) . . ?
C4 N2 C5 117.1(4) . . ?
C4 N2 Gd1 119.6(3) . . ?
C5 N2 Gd1 123.3(3) . . ?
C12 N1 C7 117.5(4) . . ?
C12 N1 Gd1 120.3(3) . . ?
C7 N1 Gd1 122.2(3) . . ?
C16 O3 Gd1 135.3(5) . . ?
N2 C5 C6 122.0(4) . . ?
N2 C5 C7 115.8(4) . . ?
C6 C5 C7 122.2(4) . . ?
N1 C7 C8 121.9(4) . . ?
N1 C7 C5 116.1(4) . . ?
C8 C7 C5 122.1(4) . . ?
C5 C6 C2 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C2 C6 H6 119.8 . . ?
C3 C2 C6 117.6(4) . . ?
C3 C2 C1 121.5(5) . . ?
C6 C2 C1 120.9(5) . . ?
C10 C8 C7 120.7(5) . . ?
C10 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O2 C26 C25 129.2(5) . . ?
O2 C26 C27 113.5(4) . . ?
C25 C26 C27 117.2(4) . . ?
N2 C4 C3 124.1(5) . . ?
N2 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
O1 C24 C25 123.8(5) . . ?
O1 C24 C23 116.5(6) . . ?
C25 C24 C23 119.8(6) . . ?
N1 C12 C11 123.0(5) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C8 C10 C11 116.7(5) . . ?
C8 C10 C9 121.1(5) . . ?
C11 C10 C9 122.2(5) . . ?
O6 C19 C20 123.7(5) . . ?
O6 C19 C18 117.8(5) . . ?
C20 C19 C18 118.5(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O5 C21 C20 128.2(5) . . ?
O5 C21 C22 113.7(6) . . ?
C20 C21 C22 118.1(6) . . ?
F9 C27 F8 108.6(6) . . ?
F9 C27 F7 102.5(7) . . ?
F8 C27 F7 104.7(6) . . ?
F9 C27 C26 112.6(5) . . ?
F8 C27 C26 115.4(5) . . ?
F7 C27 C26 111.9(5) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
O4 C14 C15 127.7(6) . . ?
O4 C14 C13 113.9(6) . . ?
C15 C14 C13 118.3(6) . . ?
O3 C16 C15 124.0(6) . . ?
O3 C16 C17 114.3(8) . . ?
C15 C16 C17 121.7(8) . . ?
C14 C15 C16 124.4(6) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F6 C13 F4 106.6(9) . . ?
F6 C13 F5 107.0(8) . . ?
F4 C13 F5 99.2(8) . . ?
F6 C13 C14 118.6(8) . . ?
F4 C13 C14 112.2(7) . . ?
F5 C13 C14 111.3(7) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 C22 F1 117.7(11) . . ?
F3 C22 F2 90.7(9) . . ?
F1 C22 F2 98.5(11) . . ?
F3 C22 C21 117.0(10) . . ?
F1 C22 C21 118.7(9) . . ?
F2 C22 C21 106.2(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 C5 C6 1.7(6) . . . . ?
Gd1 N2 C5 C6 -179.4(3) . . . . ?
C4 N2 C5 C7 -176.6(4) . . . . ?
Gd1 N2 C5 C7 2.3(5) . . . . ?
C12 N1 C7 C8 -1.0(6) . . . . ?
Gd1 N1 C7 C8 -178.1(3) . . . . ?
C12 N1 C7 C5 177.1(4) . . . . ?
Gd1 N1 C7 C5 -0.1(5) . . . . ?
N2 C5 C7 N1 -1.4(5) . . . . ?
C6 C5 C7 N1 -179.7(4) . . . . ?
N2 C5 C7 C8 176.6(4) . . . . ?
C6 C5 C7 C8 -1.7(6) . . . . ?
N2 C5 C6 C2 -2.3(6) . . . . ?
C7 C5 C6 C2 175.9(4) . . . . ?
C5 C6 C2 C3 1.3(7) . . . . ?
C5 C6 C2 C1 -179.3(5) . . . . ?
N1 C7 C8 C10 0.7(6) . . . . ?
C5 C7 C8 C10 -177.2(4) . . . . ?
Gd1 O2 C26 C25 27.2(7) . . . . ?
Gd1 O2 C26 C27 -155.7(3) . . . . ?
C5 N2 C4 C3 -0.2(7) . . . . ?
Gd1 N2 C4 C3 -179.1(4) . . . . ?
O2 C26 C25 C24 3.2(9) . . . . ?
C27 C26 C25 C24 -173.8(5) . . . . ?
Gd1 O1 C24 C25 -28.0(9) . . . . ?
Gd1 O1 C24 C23 152.6(6) . . . . ?
C26 C25 C24 O1 -4.2(10) . . . . ?
C26 C25 C24 C23 175.2(7) . . . . ?
C7 N1 C12 C11 0.3(7) . . . . ?
Gd1 N1 C12 C11 177.5(4) . . . . ?
C7 C8 C10 C11 0.3(7) . . . . ?
C7 C8 C10 C9 179.7(4) . . . . ?
Gd1 O6 C19 C20 -5.7(11) . . . . ?
Gd1 O6 C19 C18 173.8(5) . . . . ?
C6 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
N2 C4 C3 C2 -0.8(8) . . . . ?
N1 C12 C11 C10 0.6(9) . . . . ?
C8 C10 C11 C12 -0.9(8) . . . . ?
C9 C10 C11 C12 179.7(5) . . . . ?
Gd1 O5 C21 C20 -5.2(13) . . . . ?
Gd1 O5 C21 C22 174.8(7) . . . . ?
O2 C26 C27 F9 -72.4(7) . . . . ?
C25 C26 C27 F9 105.1(7) . . . . ?
O2 C26 C27 F8 162.1(5) . . . . ?
C25 C26 C27 F8 -20.4(8) . . . . ?
O2 C26 C27 F7 42.5(7) . . . . ?
C25 C26 C27 F7 -140.0(6) . . . . ?
O5 C21 C20 C19 1.4(15) . . . . ?
C22 C21 C20 C19 -178.6(9) . . . . ?
O6 C19 C20 C21 3.9(13) . . . . ?
C18 C19 C20 C21 -175.6(8) . . . . ?
Gd1 O4 C14 C15 7.1(11) . . . . ?
Gd1 O4 C14 C13 -172.2(5) . . . . ?
Gd1 O3 C16 C15 -16.4(15) . . . . ?
Gd1 O3 C16 C17 163.6(8) . . . . ?
O4 C14 C15 C16 1.2(15) . . . . ?
C13 C14 C15 C16 -179.5(9) . . . . ?
O3 C16 C15 C14 3.2(17) . . . . ?
C17 C16 C15 C14 -176.8(11) . . . . ?
O4 C14 C13 F6 178.5(9) . . . . ?
C15 C14 C13 F6 -0.9(14) . . . . ?
O4 C14 C13 F4 53.4(10) . . . . ?
C15 C14 C13 F4 -126.0(9) . . . . ?
O4 C14 C13 F5 -56.7(9) . . . . ?
C15 C14 C13 F5 123.9(9) . . . . ?
O5 C21 C22 F3 -44.3(16) . . . . ?
C20 C21 C22 F3 135.7(12) . . . . ?
O5 C21 C22 F1 164.6(12) . . . . ?
C20 C21 C22 F1 -15.4(18) . . . . ?
O5 C21 C22 F2 55.1(11) . . . . ?
C20 C21 C22 F2 -125.0(9) . . . . ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_mo_151212c_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2010023'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H46 F9 Gd N2 O6'
_chemical_formula_weight         1087.13

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7398(8)
_cell_length_b                   17.6702(8)
_cell_length_c                   18.6995(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6050(10)
_cell_angle_gamma                90.00
_cell_volume                     4983.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9379
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2188
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            98170
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8696
_reflns_number_gt                7741
_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)+(0.1000P)²+4.5000P] 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         8696
_refine_ls_number_parameters     608
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_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
Gd1 Gd 0.320991(9) 0.587805(8) 0.303600(8) 0.02459(10) Uani 1 1 d U . .
O1 O 0.26590(16) 0.66224(13) 0.19810(12) 0.0326(5) Uani 1 1 d . . .
F2 F 0.4441(2) 0.5441(2) 0.04688(16) 0.0896(12) Uani 1 1 d . . .
F3 F 0.4602(2) 0.46075(15) 0.1326(2) 0.0787(9) Uani 1 1 d . . .
F4 F 0.53844(19) 0.5598(2) 0.1500(2) 0.0811(9) Uani 1 1 d . . .
O5 O 0.40574(16) 0.56238(15) 0.22017(13) 0.0354(5) Uani 1 1 d . . .
O6 O 0.46115(16) 0.64750(13) 0.35388(13) 0.0335(5) Uani 1 1 d . . .
O7 O 0.29845(15) 0.71213(13) 0.34471(13) 0.0328(5) Uani 1 1 d . . .
F8 F 0.63152(17) 0.7045(2) 0.4125(2) 0.0915(12) Uani 1 1 d . . .
F9 F 0.59833(15) 0.79913(13) 0.33977(14) 0.0524(6) Uani 1 1 d . . .
F10 F 0.5946(2) 0.68879(18) 0.2947(2) 0.0885(11) Uani 1 1 d . . .
O11 O 0.17298(17) 0.59183(13) 0.30412(14) 0.0349(6) Uani 1 1 d . . .
O12 O 0.24054(15) 0.49675(14) 0.21664(13) 0.0340(5) Uani 1 1 d . . .
F13 F 0.0377(2) 0.6955(2) 0.2698(2) 0.0903(12) Uani 1 1 d . . .
F14 F 0.0050(3) 0.6004(3) 0.3231(2) 0.1040(14) Uani 1 1 d . . .
F15 F -0.04985(18) 0.6141(2) 0.2056(2) 0.0901(12) Uani 1 1 d . . .
N1 N 0.33107(18) 0.56182(16) 0.44001(15) 0.0297(6) Uani 1 1 d . . .
C1 C 0.3896(3) 0.5736(2) 0.1513(2) 0.0333(8) Uani 1 1 d . . .
N2 N 0.39418(19) 0.46413(16) 0.35813(15) 0.0317(6) Uani 1 1 d . . .
C2 C 0.2640(2) 0.65976(18) 0.13024(17) 0.0285(7) Uani 1 1 d . . .
C3 C 0.1949(2) 0.7080(2) 0.07885(18) 0.0315(7) Uani 1 1 d . . .
C4 C 0.1793(3) 0.7083(2) 0.0016(2) 0.0424(9) Uani 1 1 d . . .
H4 H 0.2124 0.6761 -0.0212 0.051 Uiso 1 1 calc R . .
C5 C 0.1156(3) 0.7557(3) -0.0413(2) 0.0541(11) Uani 1 1 d . . .
H5 H 0.1056 0.7557 -0.0939 0.065 Uiso 1 1 calc R . .
C6 C 0.0661(3) 0.8029(3) -0.0110(2) 0.0570(12) Uani 1 1 d . . .
H6 H 0.0224 0.8350 -0.0420 0.068 Uiso 1 1 calc R . .
C7 C 0.0810(3) 0.8031(3) 0.0650(3) 0.0554(11) Uani 1 1 d . . .
H7 H 0.0475 0.8357 0.0870 0.066 Uiso 1 1 calc R . .
C8 C 0.1446(3) 0.7557(2) 0.1097(2) 0.0423(9) Uani 1 1 d . . .
H8 H 0.1540 0.7559 0.1622 0.051 Uiso 1 1 calc R . .
C9 C 0.3232(2) 0.6164(2) 0.1040(2) 0.0350(8) Uani 1 1 d . . .
H9 H 0.3176 0.6163 0.0520 0.042 Uiso 1 1 calc R . .
C10 C 0.4574(3) 0.5340(2) 0.1187(2) 0.0455(9) Uani 1 1 d . . .
C11 C 0.4078(2) 0.44597(18) 0.43064(18) 0.0283(7) Uani 1 1 d . . .
C12 C 0.4490(2) 0.37901(19) 0.46009(19) 0.0345(7) Uani 1 1 d . . .
H12 H 0.4586 0.3681 0.5116 0.041 Uiso 1 1 calc R . .
C13 C 0.4761(3) 0.3280(2) 0.4152(2) 0.0425(9) Uani 1 1 d . . .
C14 C 0.5209(4) 0.2545(3) 0.4452(3) 0.0607(12) Uani 1 1 d . . .
H14A H 0.5277 0.2234 0.4038 0.091 Uiso 1 1 calc R . .
H14B H 0.4848 0.2272 0.4716 0.091 Uiso 1 1 calc R . .
H14C H 0.5795 0.2650 0.4798 0.091 Uiso 1 1 calc R . .
C15 C 0.4612(3) 0.3464(2) 0.3404(2) 0.0485(10) Uani 1 1 d . . .
H15 H 0.4786 0.3129 0.3074 0.058 Uiso 1 1 calc R . .
C16 C 0.4207(3) 0.41441(19) 0.3151(2) 0.0435(10) Uani 1 1 d . . .
H16 H 0.4111 0.4267 0.2639 0.052 Uiso 1 1 calc R . .
C17 C 0.3736(2) 0.50040(17) 0.47638(18) 0.0273(6) Uani 1 1 d . . .
C18 C 0.2955(3) 0.6100(2) 0.4783(2) 0.0395(8) Uani 1 1 d . . .
H18 H 0.2643 0.6528 0.4530 0.047 Uiso 1 1 calc R . .
C19 C 0.3019(3) 0.6008(2) 0.5530(2) 0.0447(9) Uani 1 1 d . . .
H19 H 0.2753 0.6365 0.5779 0.054 Uiso 1 1 calc R . .
C1A C 0.3475(3) 0.5390(2) 0.5916(2) 0.0402(8) Uani 1 1 d . . .
C20 C 0.3540(4) 0.5266(3) 0.6729(2) 0.0617(13) Uani 1 1 d . . .
H20A H 0.3618 0.5754 0.6988 0.093 Uiso 1 1 calc R . .
H20B H 0.4049 0.4939 0.6955 0.093 Uiso 1 1 calc R . .
H20C H 0.2996 0.5024 0.6770 0.093 Uiso 1 1 calc R . .
C21 C 0.3826(2) 0.4878(2) 0.55133(19) 0.0348(7) Uani 1 1 d . . .
H21 H 0.4128 0.4440 0.5752 0.042 Uiso 1 1 calc R . .
C22 C 0.4801(2) 0.7162(2) 0.34747(18) 0.0319(7) Uani 1 1 d . . .
C23 C 0.4259(2) 0.7792(2) 0.3408(2) 0.0347(8) Uani 1 1 d . . .
H23 H 0.4490 0.8274 0.3339 0.042 Uiso 1 1 calc R . .
C24 C 0.3378(2) 0.77404(18) 0.34387(16) 0.0293(7) Uani 1 1 d . . .
C25 C 0.2865(2) 0.84414(19) 0.34760(18) 0.0329(7) Uani 1 1 d . . .
C26 C 0.1944(3) 0.8425(2) 0.3189(2) 0.0422(9) Uani 1 1 d . . .
H26 H 0.1658 0.7978 0.2957 0.051 Uiso 1 1 calc R . .
C27 C 0.1444(4) 0.9060(3) 0.3242(4) 0.0659(15) Uani 1 1 d . . .
H27 H 0.0818 0.9056 0.3035 0.079 Uiso 1 1 calc R . .
C28 C 0.1877(4) 0.9708(3) 0.3604(4) 0.0747(15) Uani 1 1 d . . .
H28 H 0.1540 1.0140 0.3657 0.090 Uiso 1 1 calc R . .
C29 C 0.2778(4) 0.9723(3) 0.3882(4) 0.0735(15) Uani 1 1 d . . .
H29 H 0.3062 1.0166 0.4124 0.088 Uiso 1 1 calc R . .
C30 C 0.3281(3) 0.91008(19) 0.3817(3) 0.0480(11) Uani 1 1 d . . .
H30 H 0.3909 0.9121 0.4004 0.058 Uiso 1 1 calc R . .
C31 C 0.5767(3) 0.7279(2) 0.3488(2) 0.0433(9) Uani 1 1 d . . .
C32 C 0.1042(2) 0.5800(2) 0.2512(2) 0.0350(8) Uani 1 1 d . . .
C33 C 0.0924(2) 0.5360(2) 0.1888(2) 0.0395(8) Uani 1 1 d . . .
H33 H 0.0354 0.5339 0.1536 0.047 Uiso 1 1 calc R . .
C34 C 0.1627(2) 0.49325(19) 0.1747(2) 0.0323(7) Uani 1 1 d . . .
C35 C 0.1455(3) 0.4432(2) 0.1074(2) 0.0359(8) Uani 1 1 d . . .
C36 C 0.0597(3) 0.4257(2) 0.0640(2) 0.0452(9) Uani 1 1 d . . .
H36 H 0.0100 0.4455 0.0770 0.054 Uiso 1 1 calc R . .
C37 C 0.0468(3) 0.3795(3) 0.0021(2) 0.0569(11) Uani 1 1 d . . .
H37 H -0.0116 0.3672 -0.0270 0.068 Uiso 1 1 calc R . .
C38 C 0.1183(4) 0.3514(3) -0.0174(2) 0.0585(12) Uani 1 1 d . . .
H38 H 0.1094 0.3203 -0.0603 0.070 Uiso 1 1 calc R . .
C39 C 0.2041(3) 0.3684(3) 0.0258(3) 0.0641(13) Uani 1 1 d . . .
H39 H 0.2533 0.3489 0.0120 0.077 Uiso 1 1 calc R . .
C40 C 0.2183(3) 0.4136(2) 0.0892(3) 0.0521(12) Uani 1 1 d . . .
H40 H 0.2768 0.4241 0.1194 0.062 Uiso 1 1 calc R . .
C41 C 0.0226(3) 0.6215(3) 0.2617(3) 0.0545(12) Uani 1 1 d . . .
C43 C -0.1425(8) 0.8852(8) 0.1266(7) 0.143(4) Uani 1 1 d . . .
H43A H -0.1626 0.9324 0.1453 0.172 Uiso 1 1 calc R . .
H43B H -0.0781 0.8802 0.1513 0.172 Uiso 1 1 calc R . .
C44 C -0.1551(6) 0.8936(7) 0.0480(8) 0.143(4) Uani 1 1 d U . .
H44A H -0.2199 0.8953 0.0240 0.171 Uiso 1 1 calc R . .
H44B H -0.1332 0.8465 0.0306 0.171 Uiso 1 1 calc R . .
C42 C -0.1695(8) 0.8032(7) 0.2255(9) 0.163(5) Uani 1 1 d . . .
H42A H -0.1846 0.8483 0.2508 0.196 Uiso 1 1 calc R . .
H42B H -0.1046 0.7959 0.2446 0.196 Uiso 1 1 calc R . .
C45 C -0.1163(9) 0.9568(7) 0.0178(8) 0.170(5) Uani 1 1 d U . .
H45A H -0.1305 0.9516 -0.0366 0.255 Uiso 1 1 calc R . .
H45B H -0.0518 0.9565 0.0395 0.255 Uiso 1 1 calc R . .
H45C H -0.1405 1.0045 0.0300 0.255 Uiso 1 1 calc R . .
C46 C -0.1896(8) 0.8186(10) 0.1509(8) 0.168(5) Uani 1 1 d . . .
H46A H -0.2543 0.8278 0.1324 0.201 Uiso 1 1 calc R . .
H46B H -0.1769 0.7727 0.1255 0.201 Uiso 1 1 calc R . .
C47 C -0.2135(7) 0.7361(8) 0.2482(8) 0.152(4) Uani 1 1 d U . .
H47A H -0.2782 0.7452 0.2344 0.182 Uiso 1 1 calc R . .
H47B H -0.2031 0.6913 0.2200 0.182 Uiso 1 1 calc R . .
C48 C -0.1826(10) 0.7196(10) 0.3267(10) 0.207(6) Uani 1 1 d U . .
H48A H -0.2191 0.6795 0.3388 0.311 Uiso 1 1 calc R . .
H48B H -0.1868 0.7653 0.3552 0.311 Uiso 1 1 calc R . .
H48C H -0.1207 0.7029 0.3395 0.311 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 O1 2.323(2) . ?
Gd1 O11 2.334(3) . ?
Gd1 O5 2.367(2) . ?
Gd1 O12 2.379(2) . ?
Gd1 O6 2.383(2) . ?
Gd1 O7 2.387(2) . ?
Gd1 N2 2.544(3) . ?
Gd1 N1 2.552(3) . ?
O1 C2 1.262(4) . ?
F2 C10 1.310(5) . ?
F3 C10 1.319(5) . ?
F4 C10 1.322(5) . ?
O5 C1 1.255(5) . ?
O6 C22 1.263(4) . ?
O7 C24 1.259(4) . ?
F8 C31 1.322(5) . ?
F9 C31 1.327(4) . ?
F10 C31 1.320(5) . ?
O11 C32 1.258(5) . ?
O12 C34 1.253(4) . ?
F13 C41 1.330(6) . ?
F14 C41 1.311(6) . ?
F15 C41 1.317(5) . ?
N1 C18 1.335(5) . ?
N1 C17 1.352(4) . ?
C1 C9 1.385(5) . ?
C1 C10 1.542(5) . ?
N2 C16 1.337(5) . ?
N2 C11 1.350(4) . ?
C2 C9 1.399(5) . ?
C2 C3 1.496(4) . ?
C3 C8 1.389(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.386(5) . ?
C11 C17 1.486(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.389(5) . ?
C13 C14 1.507(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.386(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C1A 1.391(6) . ?
C19 H19 0.9500 . ?
C1A C21 1.389(5) . ?
C1A C20 1.508(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 C31 1.529(5) . ?
C23 C24 1.408(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(5) . ?
C25 C26 1.394(5) . ?
C25 C30 1.398(5) . ?
C26 C27 1.392(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.404(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.371(5) . ?
C32 C41 1.538(6) . ?
C33 C34 1.425(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.497(5) . ?
C35 C40 1.387(6) . ?
C35 C36 1.399(5) . ?
C36 C37 1.383(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C43 C44 1.432(16) . ?
C43 C46 1.528(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.462(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C42 C46 1.367(16) . ?
C42 C47 1.494(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.437(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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 O11 81.69(9) . . ?
O1 Gd1 O5 72.04(8) . . ?
O11 Gd1 O5 139.44(8) . . ?
O1 Gd1 O12 78.80(9) . . ?
O11 Gd1 O12 71.73(8) . . ?
O5 Gd1 O12 73.22(9) . . ?
O1 Gd1 O6 99.40(8) . . ?
O11 Gd1 O6 142.91(8) . . ?
O5 Gd1 O6 73.24(9) . . ?
O12 Gd1 O6 145.19(8) . . ?
O1 Gd1 O7 72.46(8) . . ?
O11 Gd1 O7 74.35(8) . . ?
O5 Gd1 O7 123.40(8) . . ?
O12 Gd1 O7 138.03(8) . . ?
O6 Gd1 O7 70.83(8) . . ?
O1 Gd1 N2 147.48(8) . . ?
O11 Gd1 N2 111.27(9) . . ?
O5 Gd1 N2 79.93(9) . . ?
O12 Gd1 N2 77.56(8) . . ?
O6 Gd1 N2 87.71(9) . . ?
O7 Gd1 N2 138.89(8) . . ?
O1 Gd1 N1 148.47(8) . . ?
O11 Gd1 N1 77.19(9) . . ?
O5 Gd1 N1 137.63(8) . . ?
O12 Gd1 N1 115.50(9) . . ?
O6 Gd1 N1 84.21(8) . . ?
O7 Gd1 N1 79.41(8) . . ?
N2 Gd1 N1 63.45(9) . . ?
C2 O1 Gd1 136.9(2) . . ?
C1 O5 Gd1 131.2(2) . . ?
C22 O6 Gd1 127.2(2) . . ?
C24 O7 Gd1 132.6(2) . . ?
C32 O11 Gd1 128.9(2) . . ?
C34 O12 Gd1 134.1(2) . . ?
C18 N1 C17 117.8(3) . . ?
C18 N1 Gd1 120.4(2) . . ?
C17 N1 Gd1 121.8(2) . . ?
O5 C1 C9 129.6(3) . . ?
O5 C1 C10 112.0(3) . . ?
C9 C1 C10 118.4(3) . . ?
C16 N2 C11 117.5(3) . . ?
C16 N2 Gd1 120.5(2) . . ?
C11 N2 Gd1 122.0(2) . . ?
O1 C2 C9 123.0(3) . . ?
O1 C2 C3 115.5(3) . . ?
C9 C2 C3 121.5(3) . . ?
C8 C3 C4 118.4(3) . . ?
C8 C3 C2 118.4(3) . . ?
C4 C3 C2 123.2(3) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C1 C9 C2 122.1(3) . . ?
C1 C9 H9 119.0 . . ?
C2 C9 H9 119.0 . . ?
F2 C10 F3 108.8(4) . . ?
F2 C10 F4 105.0(4) . . ?
F3 C10 F4 106.1(4) . . ?
F2 C10 C1 114.7(3) . . ?
F3 C10 C1 110.8(3) . . ?
F4 C10 C1 111.0(4) . . ?
N2 C11 C12 121.6(3) . . ?
N2 C11 C17 116.4(3) . . ?
C12 C11 C17 121.9(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C15 117.8(3) . . ?
C12 C13 C14 122.0(3) . . ?
C15 C13 C14 120.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C13 C15 H15 120.7 . . ?
N2 C16 C15 124.0(4) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N1 C17 C21 122.0(3) . . ?
N1 C17 C11 116.0(3) . . ?
C21 C17 C11 121.9(3) . . ?
N1 C18 C19 123.1(4) . . ?
N1 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C1A 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C1A C19 H19 120.1 . . ?
C21 C1A C19 117.1(3) . . ?
C21 C1A C20 121.9(4) . . ?
C19 C1A C20 120.9(4) . . ?
C1A C20 H20A 109.5 . . ?
C1A C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1A C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C1A 120.2(3) . . ?
C17 C21 H21 119.9 . . ?
C1A C21 H21 119.9 . . ?
O6 C22 C23 128.7(3) . . ?
O6 C22 C31 112.9(3) . . ?
C23 C22 C31 118.4(3) . . ?
C22 C23 C24 122.2(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
O7 C24 C23 123.4(3) . . ?
O7 C24 C25 116.5(3) . . ?
C23 C24 C25 120.1(3) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 C24 118.8(3) . . ?
C30 C25 C24 121.6(3) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
F10 C31 F8 107.5(4) . . ?
F10 C31 F9 106.3(3) . . ?
F8 C31 F9 106.6(3) . . ?
F10 C31 C22 110.2(3) . . ?
F8 C31 C22 111.2(3) . . ?
F9 C31 C22 114.6(3) . . ?
O11 C32 C33 129.8(4) . . ?
O11 C32 C41 112.5(3) . . ?
C33 C32 C41 117.7(3) . . ?
C32 C33 C34 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
O12 C34 C33 121.9(3) . . ?
O12 C34 C35 117.7(3) . . ?
C33 C34 C35 120.3(3) . . ?
C40 C35 C36 120.2(4) . . ?
C40 C35 C34 117.7(3) . . ?
C36 C35 C34 122.1(4) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.7(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 118.8(4) . . ?
C35 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
F14 C41 F15 108.5(4) . . ?
F14 C41 F13 104.8(4) . . ?
F15 C41 F13 105.9(4) . . ?
F14 C41 C32 111.7(4) . . ?
F15 C41 C32 114.6(3) . . ?
F13 C41 C32 110.7(4) . . ?
C44 C43 C46 116.6(12) . . ?
C44 C43 H43A 108.1 . . ?
C46 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C46 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C43 C44 C45 121.7(13) . . ?
C43 C44 H44A 106.9 . . ?
C45 C44 H44A 106.9 . . ?
C43 C44 H44B 106.9 . . ?
C45 C44 H44B 106.9 . . ?
H44A C44 H44B 106.7 . . ?
C46 C42 C47 117.2(14) . . ?
C46 C42 H42A 108.0 . . ?
C47 C42 H42A 108.0 . . ?
C46 C42 H42B 108.0 . . ?
C47 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C43 117.9(14) . . ?
C42 C46 H46A 107.8 . . ?
C43 C46 H46A 107.8 . . ?
C42 C46 H46B 107.8 . . ?
C43 C46 H46B 107.8 . . ?
H46A C46 H46B 107.2 . . ?
C48 C47 C42 113.7(13) . . ?
C48 C47 H47A 108.8 . . ?
C42 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C42 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Gd1 O1 C2 -123.6(3) . . . . ?
O5 Gd1 O1 C2 25.1(3) . . . . ?
O12 Gd1 O1 C2 -50.7(3) . . . . ?
O6 Gd1 O1 C2 93.9(3) . . . . ?
O7 Gd1 O1 C2 160.3(3) . . . . ?
N2 Gd1 O1 C2 -6.7(4) . . . . ?
N1 Gd1 O1 C2 -171.8(3) . . . . ?
O1 Gd1 O5 C1 -19.4(3) . . . . ?
O11 Gd1 O5 C1 32.8(4) . . . . ?
O12 Gd1 O5 C1 64.0(3) . . . . ?
O6 Gd1 O5 C1 -125.5(3) . . . . ?
O7 Gd1 O5 C1 -73.0(3) . . . . ?
N2 Gd1 O5 C1 143.9(3) . . . . ?
N1 Gd1 O5 C1 173.6(3) . . . . ?
O1 Gd1 O6 C22 29.8(3) . . . . ?
O11 Gd1 O6 C22 -58.9(3) . . . . ?
O5 Gd1 O6 C22 97.7(3) . . . . ?
O12 Gd1 O6 C22 113.6(3) . . . . ?
O7 Gd1 O6 C22 -37.9(3) . . . . ?
N2 Gd1 O6 C22 177.8(3) . . . . ?
N1 Gd1 O6 C22 -118.6(3) . . . . ?
O1 Gd1 O7 C24 -70.6(3) . . . . ?
O11 Gd1 O7 C24 -156.7(3) . . . . ?
O5 Gd1 O7 C24 -17.2(3) . . . . ?
O12 Gd1 O7 C24 -119.6(3) . . . . ?
O6 Gd1 O7 C24 36.3(3) . . . . ?
N2 Gd1 O7 C24 98.7(3) . . . . ?
N1 Gd1 O7 C24 123.8(3) . . . . ?
O1 Gd1 O11 C32 48.4(3) . . . . ?
O5 Gd1 O11 C32 -1.1(3) . . . . ?
O12 Gd1 O11 C32 -32.5(3) . . . . ?
O6 Gd1 O11 C32 143.0(3) . . . . ?
O7 Gd1 O11 C32 122.4(3) . . . . ?
N2 Gd1 O11 C32 -100.7(3) . . . . ?
N1 Gd1 O11 C32 -155.2(3) . . . . ?
O1 Gd1 O12 C34 -52.4(3) . . . . ?
O11 Gd1 O12 C34 32.4(3) . . . . ?
O5 Gd1 O12 C34 -126.8(3) . . . . ?
O6 Gd1 O12 C34 -142.8(3) . . . . ?
O7 Gd1 O12 C34 -5.2(4) . . . . ?
N2 Gd1 O12 C34 150.1(3) . . . . ?
N1 Gd1 O12 C34 97.8(3) . . . . ?
O1 Gd1 N1 C18 -5.9(4) . . . . ?
O11 Gd1 N1 C18 -55.1(3) . . . . ?
O5 Gd1 N1 C18 149.9(3) . . . . ?
O12 Gd1 N1 C18 -117.4(3) . . . . ?
O6 Gd1 N1 C18 92.6(3) . . . . ?
O7 Gd1 N1 C18 21.1(3) . . . . ?
N2 Gd1 N1 C18 -177.0(3) . . . . ?
O1 Gd1 N1 C17 175.5(2) . . . . ?
O11 Gd1 N1 C17 126.3(2) . . . . ?
O5 Gd1 N1 C17 -28.7(3) . . . . ?
O12 Gd1 N1 C17 64.0(3) . . . . ?
O6 Gd1 N1 C17 -86.0(2) . . . . ?
O7 Gd1 N1 C17 -157.5(2) . . . . ?
N2 Gd1 N1 C17 4.4(2) . . . . ?
Gd1 O5 C1 C9 12.4(6) . . . . ?
Gd1 O5 C1 C10 -169.3(2) . . . . ?
O1 Gd1 N2 C16 4.9(4) . . . . ?
O11 Gd1 N2 C16 113.7(3) . . . . ?
O5 Gd1 N2 C16 -25.7(3) . . . . ?
O12 Gd1 N2 C16 49.2(3) . . . . ?
O6 Gd1 N2 C16 -99.0(3) . . . . ?
O7 Gd1 N2 C16 -156.0(3) . . . . ?
N1 Gd1 N2 C16 176.3(3) . . . . ?
O1 Gd1 N2 C11 -175.1(2) . . . . ?
O11 Gd1 N2 C11 -66.3(3) . . . . ?
O5 Gd1 N2 C11 154.3(3) . . . . ?
O12 Gd1 N2 C11 -130.8(3) . . . . ?
O6 Gd1 N2 C11 81.0(3) . . . . ?
O7 Gd1 N2 C11 24.0(3) . . . . ?
N1 Gd1 N2 C11 -3.7(2) . . . . ?
Gd1 O1 C2 C9 -20.9(5) . . . . ?
Gd1 O1 C2 C3 160.4(2) . . . . ?
O1 C2 C3 C8 5.5(5) . . . . ?
C9 C2 C3 C8 -173.2(4) . . . . ?
O1 C2 C3 C4 -175.5(3) . . . . ?
C9 C2 C3 C4 5.8(5) . . . . ?
C8 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C7 0.3(8) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C3 0.5(7) . . . . ?
C4 C3 C8 C7 -0.5(6) . . . . ?
C2 C3 C8 C7 178.5(4) . . . . ?
O5 C1 C9 C2 4.3(7) . . . . ?
C10 C1 C9 C2 -174.0(4) . . . . ?
O1 C2 C9 C1 -1.0(6) . . . . ?
C3 C2 C9 C1 177.6(3) . . . . ?
O5 C1 C10 F2 -179.7(4) . . . . ?
C9 C1 C10 F2 -1.2(6) . . . . ?
O5 C1 C10 F3 56.6(5) . . . . ?
C9 C1 C10 F3 -124.9(4) . . . . ?
O5 C1 C10 F4 -60.9(4) . . . . ?
C9 C1 C10 F4 117.6(4) . . . . ?
C16 N2 C11 C12 1.0(5) . . . . ?
Gd1 N2 C11 C12 -179.0(3) . . . . ?
C16 N2 C11 C17 -177.0(3) . . . . ?
Gd1 N2 C11 C17 3.0(4) . . . . ?
N2 C11 C12 C13 -1.1(5) . . . . ?
C17 C11 C12 C13 176.9(3) . . . . ?
C11 C12 C13 C15 0.4(6) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C12 C13 C15 C16 0.3(7) . . . . ?
C14 C13 C15 C16 -179.5(5) . . . . ?
C11 N2 C16 C15 -0.3(6) . . . . ?
Gd1 N2 C16 C15 179.7(4) . . . . ?
C13 C15 C16 N2 -0.3(7) . . . . ?
C18 N1 C17 C21 -1.5(5) . . . . ?
Gd1 N1 C17 C21 177.1(2) . . . . ?
C18 N1 C17 C11 176.7(3) . . . . ?
Gd1 N1 C17 C11 -4.7(4) . . . . ?
N2 C11 C17 N1 1.1(4) . . . . ?
C12 C11 C17 N1 -177.0(3) . . . . ?
N2 C11 C17 C21 179.3(3) . . . . ?
C12 C11 C17 C21 1.2(5) . . . . ?
C17 N1 C18 C19 1.4(6) . . . . ?
Gd1 N1 C18 C19 -177.2(3) . . . . ?
N1 C18 C19 C1A 0.2(7) . . . . ?
C18 C19 C1A C21 -1.8(6) . . . . ?
C18 C19 C1A C20 -178.8(4) . . . . ?
N1 C17 C21 C1A -0.1(5) . . . . ?
C11 C17 C21 C1A -178.1(3) . . . . ?
C19 C1A C21 C17 1.7(6) . . . . ?
C20 C1A C21 C17 178.7(4) . . . . ?
Gd1 O6 C22 C23 30.9(5) . . . . ?
Gd1 O6 C22 C31 -150.1(2) . . . . ?
O6 C22 C23 C24 3.0(6) . . . . ?
C31 C22 C23 C24 -175.9(3) . . . . ?
Gd1 O7 C24 C23 -23.2(4) . . . . ?
Gd1 O7 C24 C25 157.7(2) . . . . ?
C22 C23 C24 O7 -7.9(5) . . . . ?
C22 C23 C24 C25 171.1(3) . . . . ?
O7 C24 C25 C26 -28.5(4) . . . . ?
C23 C24 C25 C26 152.4(3) . . . . ?
O7 C24 C25 C30 148.9(4) . . . . ?
C23 C24 C25 C30 -30.2(5) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C24 C25 C26 C27 177.5(4) . . . . ?
C25 C26 C27 C28 -1.7(8) . . . . ?
C26 C27 C28 C29 1.9(9) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C28 C29 C30 C25 -1.3(9) . . . . ?
C26 C25 C30 C29 1.5(7) . . . . ?
C24 C25 C30 C29 -175.9(4) . . . . ?
O6 C22 C31 F10 58.0(4) . . . . ?
C23 C22 C31 F10 -122.8(4) . . . . ?
O6 C22 C31 F8 -61.0(5) . . . . ?
C23 C22 C31 F8 118.1(4) . . . . ?
O6 C22 C31 F9 178.0(3) . . . . ?
C23 C22 C31 F9 -2.9(5) . . . . ?
Gd1 O11 C32 C33 27.5(6) . . . . ?
Gd1 O11 C32 C41 -153.8(3) . . . . ?
O11 C32 C33 C34 0.7(7) . . . . ?
C41 C32 C33 C34 -178.0(4) . . . . ?
Gd1 O12 C34 C33 -22.5(5) . . . . ?
Gd1 O12 C34 C35 156.5(2) . . . . ?
C32 C33 C34 O12 -3.9(6) . . . . ?
C32 C33 C34 C35 177.2(4) . . . . ?
O12 C34 C35 C40 -10.2(5) . . . . ?
C33 C34 C35 C40 168.8(4) . . . . ?
O12 C34 C35 C36 169.4(4) . . . . ?
C33 C34 C35 C36 -11.7(6) . . . . ?
C40 C35 C36 C37 -0.8(7) . . . . ?
C34 C35 C36 C37 179.7(4) . . . . ?
C35 C36 C37 C38 -0.7(7) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C36 C35 C40 C39 2.0(7) . . . . ?
C34 C35 C40 C39 -178.5(4) . . . . ?
C38 C39 C40 C35 -1.7(8) . . . . ?
O11 C32 C41 F14 -59.6(5) . . . . ?
C33 C32 C41 F14 119.3(4) . . . . ?
O11 C32 C41 F15 176.5(4) . . . . ?
C33 C32 C41 F15 -4.6(7) . . . . ?
O11 C32 C41 F13 56.7(5) . . . . ?
C33 C32 C41 F13 -124.4(4) . . . . ?
C46 C43 C44 C45 177.6(9) . . . . ?
C47 C42 C46 C43 -177.7(9) . . . . ?
C44 C43 C46 C42 171.4(9) . . . . ?
C46 C42 C47 C48 174.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.277
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_dy
_database_code_depnum_ccdc_archive 'CCDC 2010022'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 Dy F9 N2 O6'
_chemical_formula_weight         805.98

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8160(14)
_cell_length_b                   12.1181(14)
_cell_length_c                   13.2915(15)
_cell_angle_alpha                90.3960(10)
_cell_angle_beta                 106.0090(10)
_cell_angle_gamma                116.3480(10)
_cell_volume                     1620.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10784
_cell_measurement_theta_min      27.28
_cell_measurement_theta_max      2.41

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11745
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_full        25.012
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5650
_reflns_number_gt                5149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+0.7350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5650
_refine_ls_number_parameters     411
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.150
_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_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
Dy1 Dy 0.62114(2) 0.34884(2) 0.25747(2) 0.04189(10) Uani 1 1 d . . . . .
O5 O 0.5345(3) 0.4807(3) 0.2884(3) 0.0562(8) Uani 1 1 d . . . . .
O3 O 0.8100(3) 0.3567(3) 0.2219(2) 0.0498(7) Uani 1 1 d . . . . .
N2 N 0.7209(3) 0.3269(3) 0.4460(3) 0.0434(8) Uani 1 1 d . . . . .
C22 C 0.8224(4) 0.4249(4) 0.5176(3) 0.0383(8) Uani 1 1 d . . . . .
O1 O 0.5872(3) 0.1445(3) 0.2349(3) 0.0578(8) Uani 1 1 d . . . . .
N1 N 0.8068(3) 0.5483(3) 0.3778(3) 0.0441(8) Uani 1 1 d . . . . .
C19 C 0.8690(4) 0.5476(4) 0.4798(3) 0.0384(8) Uani 1 1 d . . . . .
C21 C 0.8755(4) 0.4101(4) 0.6193(3) 0.0481(10) Uani 1 1 d . . . . .
H21 H 0.9470 0.4781 0.6661 0.058 Uiso 1 1 calc R U . . .
O6 O 0.4431(3) 0.2367(3) 0.3205(3) 0.0601(8) Uani 1 1 d . . . . .
C12 C 0.8297(4) 0.3622(4) 0.1329(3) 0.0492(10) Uani 1 1 d . . . . .
C20 C 0.9661(4) 0.6569(4) 0.5454(3) 0.0456(9) Uani 1 1 d . . . . .
H20 H 1.0068 0.6534 0.6152 0.055 Uiso 1 1 calc R U . . .
O4 O 0.6668(4) 0.4789(4) 0.1296(3) 0.0650(9) Uani 1 1 d . . . . .
O2 O 0.4431(4) 0.2477(4) 0.1023(3) 0.0831(12) Uani 1 1 d . . . . .
F8 F 0.9198(5) 0.2836(6) 0.0266(3) 0.1252(17) Uani 1 1 d . . . . .
C23 C 0.8238(5) 0.2950(5) 0.6532(4) 0.0540(11) Uani 1 1 d . . . . .
C16 C 1.0040(5) 0.7707(4) 0.5103(4) 0.0532(11) Uani 1 1 d . . . . .
C17 C 0.6731(5) 0.2171(4) 0.4788(4) 0.0515(10) Uani 1 1 d . . . . .
H17 H 0.6039 0.1493 0.4303 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7200(5) 0.1975(5) 0.5810(4) 0.0592(12) Uani 1 1 d . . . . .
H18 H 0.6813 0.1189 0.6004 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4445(5) 0.4762(5) 0.3232(4) 0.0598(12) Uani 1 1 d . . . . .
C1A C 0.8426(5) 0.6584(5) 0.3435(4) 0.0579(11) Uani 1 1 d . . . . .
H1A H 0.8000 0.6604 0.2739 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7823(5) 0.4110(6) 0.0484(4) 0.0656(14) Uani 1 1 d . . . . .
H13 H 0.8021 0.4042 -0.0137 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9240(6) 0.3120(6) 0.1225(4) 0.0644(13) Uani 1 1 d . . . . .
C1D C 0.9393(5) 0.7691(5) 0.4059(4) 0.0626(12) Uani 1 1 d . . . . .
H1D H 0.9612 0.8432 0.3777 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4972(6) 0.0474(5) 0.1762(4) 0.0682(14) Uani 1 1 d . . . . .
C14 C 0.7053(5) 0.4707(6) 0.0518(4) 0.0635(13) Uani 1 1 d . . . . .
C7 C 0.3602(6) 0.2585(6) 0.3451(6) 0.0738(16) Uani 1 1 d . . . . .
C1H C 1.1100(6) 0.8889(5) 0.5818(5) 0.0762(16) Uani 1 1 d . . . . .
H1HA H 1.0748 0.9117 0.6307 0.114 Uiso 1 1 calc R U . . .
H1HB H 1.1389 0.9542 0.5401 0.114 Uiso 1 1 calc R U . . .
H1HC H 1.1839 0.8763 0.6202 0.114 Uiso 1 1 calc R U . . .
C1I C 0.8796(7) 0.2792(6) 0.7653(4) 0.0795(17) Uani 1 1 d . . . . .
H1IA H 0.9748 0.3192 0.7852 0.119 Uiso 1 1 calc R U . . .
H1IB H 0.8471 0.1921 0.7703 0.119 Uiso 1 1 calc R U . . .
H1IC H 0.8524 0.3162 0.8119 0.119 Uiso 1 1 calc R U . . .
C3 C 0.3884(8) 0.0354(7) 0.0943(6) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.3264 -0.0437 0.0580 0.120 Uiso 1 1 calc R U . . .
F7 F 0.8974(8) 0.2064(6) 0.1612(6) 0.169(3) Uani 1 1 d . . . . .
C8 C 0.3561(7) 0.3713(6) 0.3499(7) 0.092(2) Uani 1 1 d . . . . .
H8 H 0.2900 0.3755 0.3723 0.111 Uiso 1 1 calc R U . . .
F9 F 1.0462(4) 0.3831(6) 0.1777(4) 0.144(2) Uani 1 1 d . . . . .
C10 C 0.4379(9) 0.5976(7) 0.3386(7) 0.102(2) Uani 1 1 d . . . . .
H10A H 0.5175 0.6659 0.3331 0.153 Uiso 1 1 calc R U . . .
H10B H 0.4297 0.6094 0.4072 0.153 Uiso 1 1 calc R U . . .
H10C H 0.3623 0.5942 0.2850 0.153 Uiso 1 1 calc R U . . .
F4 F 0.5220(8) -0.0819(6) 0.3027(6) 0.170(3) Uani 1 1 d . . . . .
C5 C 0.5088(8) -0.0672(6) 0.2003(7) 0.092(2) Uani 1 1 d . . . . .
C2 C 0.3673(7) 0.1364(8) 0.0636(6) 0.098(2) Uani 1 1 d . . . . .
C15 C 0.6656(9) 0.5299(10) -0.0409(6) 0.120(3) Uani 1 1 d . . . . .
H15A H 0.5760 0.4751 -0.0835 0.180 Uiso 1 1 calc R U . . .
H15B H 0.7242 0.5454 -0.0827 0.180 Uiso 1 1 calc R U . . .
H15C H 0.6710 0.6072 -0.0160 0.180 Uiso 1 1 calc R U . . .
F5 F 0.4207(8) -0.1705(5) 0.1444(7) 0.223(4) Uani 1 1 d . . . . .
F3 F 0.2049(8) 0.0530(7) 0.3151(8) 0.205(3) Uani 1 1 d . U . . .
C6 C 0.2561(10) 0.1503(9) 0.3714(10) 0.118(3) Uani 1 1 d . U . . .
F2 F 0.1867(8) 0.1674(7) 0.4181(9) 0.238(4) Uani 1 1 d . U . . .
C1 C 0.2379(11) 0.1152(12) -0.0266(9) 0.191(7) Uani 1 1 d . . . . .
H1B H 0.1856 0.1405 0.0023 0.286 Uiso 1 1 calc R U . . .
H1C H 0.1870 0.0286 -0.0561 0.286 Uiso 1 1 calc R U . . .
H1E H 0.2621 0.1636 -0.0811 0.286 Uiso 1 1 calc R U . . .
F6 F 0.6284(7) -0.0553(5) 0.1997(6) 0.167(2) Uani 1 1 d . . . . .
F1 F 0.3206(10) 0.1040(8) 0.4534(8) 0.208(4) 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
Dy1 O1 2.329(3) . ?
Dy1 O6 2.330(3) . ?
Dy1 O5 2.334(3) . ?
Dy1 O4 2.335(3) . ?
Dy1 O2 2.337(4) . ?
Dy1 O3 2.368(3) . ?
Dy1 N2 2.530(3) . ?
Dy1 N1 2.553(3) . ?
O5 C9 1.251(6) . ?
O3 C12 1.264(5) . ?
N2 C17 1.325(6) . ?
N2 C22 1.358(5) . ?
C22 C21 1.375(6) . ?
C22 C19 1.484(6) . ?
O1 C4 1.242(6) . ?
N1 C1A 1.334(6) . ?
N1 C19 1.354(5) . ?
C19 C20 1.383(6) . ?
C21 C23 1.387(7) . ?
C21 H21 0.9300 . ?
O6 C7 1.241(6) . ?
C12 C13 1.372(7) . ?
C12 C11 1.522(7) . ?
C20 C16 1.377(7) . ?
C20 H20 0.9300 . ?
O4 C14 1.258(6) . ?
O2 C2 1.245(8) . ?
F8 C11 1.300(6) . ?
C23 C18 1.367(7) . ?
C23 C1I 1.506(7) . ?
C16 C1D 1.383(7) . ?
C16 C1H 1.502(7) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C9 C8 1.366(8) . ?
C9 C10 1.523(8) . ?
C1A C1D 1.377(7) . ?
C1A H1A 0.9300 . ?
C13 C14 1.399(8) . ?
C13 H13 0.9300 . ?
C11 F9 1.292(7) . ?
C11 F7 1.320(8) . ?
C1D H1D 0.9300 . ?
C4 C3 1.385(10) . ?
C4 C5 1.484(10) . ?
C14 C15 1.500(8) . ?
C7 C8 1.391(9) . ?
C7 C6 1.472(11) . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C3 C2 1.395(11) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
F4 C5 1.348(10) . ?
C5 F5 1.268(8) . ?
C5 F6 1.358(10) . ?
C2 C1 1.574(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
F3 C6 1.192(11) . ?
C6 F2 1.237(10) . ?
C6 F1 1.419(13) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O6 75.79(12) . . ?
O1 Dy1 O5 146.63(12) . . ?
O6 Dy1 O5 72.07(11) . . ?
O1 Dy1 O4 122.27(13) . . ?
O6 Dy1 O4 137.96(12) . . ?
O5 Dy1 O4 78.65(12) . . ?
O1 Dy1 O2 73.71(14) . . ?
O6 Dy1 O2 76.98(15) . . ?
O5 Dy1 O2 90.37(14) . . ?
O4 Dy1 O2 73.67(15) . . ?
O1 Dy1 O3 73.08(11) . . ?
O6 Dy1 O3 146.17(11) . . ?
O5 Dy1 O3 140.25(11) . . ?
O4 Dy1 O3 72.13(11) . . ?
O2 Dy1 O3 106.17(14) . . ?
O1 Dy1 N2 79.26(11) . . ?
O6 Dy1 N2 73.74(12) . . ?
O5 Dy1 N2 99.86(11) . . ?
O4 Dy1 N2 142.01(12) . . ?
O2 Dy1 N2 144.07(14) . . ?
O3 Dy1 N2 87.67(10) . . ?
O1 Dy1 N1 133.78(11) . . ?
O6 Dy1 N1 115.45(11) . . ?
O5 Dy1 N1 70.43(11) . . ?
O4 Dy1 N1 80.73(12) . . ?
O2 Dy1 N1 150.65(14) . . ?
O3 Dy1 N1 78.64(11) . . ?
N2 Dy1 N1 63.60(11) . . ?
C9 O5 Dy1 137.9(3) . . ?
C12 O3 Dy1 126.2(3) . . ?
C17 N2 C22 117.4(4) . . ?
C17 N2 Dy1 120.1(3) . . ?
C22 N2 Dy1 122.5(3) . . ?
N2 C22 C21 121.3(4) . . ?
N2 C22 C19 116.0(3) . . ?
C21 C22 C19 122.7(4) . . ?
C4 O1 Dy1 133.9(4) . . ?
C1A N1 C19 117.4(4) . . ?
C1A N1 Dy1 121.0(3) . . ?
C19 N1 Dy1 121.6(3) . . ?
N1 C19 C20 121.1(4) . . ?
N1 C19 C22 116.3(3) . . ?
C20 C19 C22 122.5(4) . . ?
C22 C21 C23 120.9(4) . . ?
C22 C21 H21 119.6 . . ?
C23 C21 H21 119.6 . . ?
C7 O6 Dy1 135.2(3) . . ?
O3 C12 C13 128.8(5) . . ?
O3 C12 C11 113.9(4) . . ?
C13 C12 C11 117.2(4) . . ?
C16 C20 C19 121.8(4) . . ?
C16 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C14 O4 Dy1 131.0(4) . . ?
C2 O2 Dy1 134.0(5) . . ?
C18 C23 C21 117.4(4) . . ?
C18 C23 C1I 121.7(5) . . ?
C21 C23 C1I 121.0(5) . . ?
C20 C16 C1D 116.1(4) . . ?
C20 C16 C1H 121.5(5) . . ?
C1D C16 C1H 122.4(5) . . ?
N2 C17 C18 123.8(4) . . ?
N2 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C23 C18 C17 119.3(4) . . ?
C23 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
O5 C9 C8 124.2(5) . . ?
O5 C9 C10 116.7(5) . . ?
C8 C9 C10 119.1(5) . . ?
N1 C1A C1D 123.4(5) . . ?
N1 C1A H1A 118.3 . . ?
C1D C1A H1A 118.3 . . ?
C12 C13 C14 122.7(4) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
F9 C11 F8 108.6(5) . . ?
F9 C11 F7 102.8(6) . . ?
F8 C11 F7 103.1(5) . . ?
F9 C11 C12 113.4(4) . . ?
F8 C11 C12 116.1(5) . . ?
F7 C11 C12 111.5(5) . . ?
C1A C1D C16 120.2(5) . . ?
C1A C1D H1D 119.9 . . ?
C16 C1D H1D 119.9 . . ?
O1 C4 C3 127.2(6) . . ?
O1 C4 C5 114.8(6) . . ?
C3 C4 C5 117.9(6) . . ?
O4 C14 C13 123.8(4) . . ?
O4 C14 C15 116.7(6) . . ?
C13 C14 C15 119.5(5) . . ?
O6 C7 C8 127.3(5) . . ?
O6 C7 C6 114.4(6) . . ?
C8 C7 C6 118.3(6) . . ?
C16 C1H H1HA 109.5 . . ?
C16 C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C16 C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C23 C1I H1IA 109.5 . . ?
C23 C1I H1IB 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
C23 C1I H1IC 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C4 C3 C2 123.2(6) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C9 C8 C7 123.1(5) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F5 C5 F4 107.5(8) . . ?
F5 C5 F6 107.1(7) . . ?
F4 C5 F6 97.7(7) . . ?
F5 C5 C4 118.8(8) . . ?
F4 C5 C4 112.3(6) . . ?
F6 C5 C4 111.1(6) . . ?
O2 C2 C3 125.8(6) . . ?
O2 C2 C1 113.8(8) . . ?
C3 C2 C1 120.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F3 C6 F2 116.0(10) . . ?
F3 C6 F1 90.7(9) . . ?
F2 C6 F1 97.2(10) . . ?
F3 C6 C7 118.3(9) . . ?
F2 C6 C7 119.1(8) . . ?
F1 C6 C7 107.4(8) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1B C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N2 C22 C21 1.6(6) . . . . ?
Dy1 N2 C22 C21 -179.4(3) . . . . ?
C17 N2 C22 C19 -177.0(4) . . . . ?
Dy1 N2 C22 C19 2.0(4) . . . . ?
C1A N1 C19 C20 -0.2(6) . . . . ?
Dy1 N1 C19 C20 -177.6(3) . . . . ?
C1A N1 C19 C22 176.9(4) . . . . ?
Dy1 N1 C19 C22 -0.5(5) . . . . ?
N2 C22 C19 N1 -0.9(5) . . . . ?
C21 C22 C19 N1 -179.5(4) . . . . ?
N2 C22 C19 C20 176.1(4) . . . . ?
C21 C22 C19 C20 -2.5(6) . . . . ?
N2 C22 C21 C23 -2.3(6) . . . . ?
C19 C22 C21 C23 176.2(4) . . . . ?
Dy1 O3 C12 C13 27.6(7) . . . . ?
Dy1 O3 C12 C11 -155.3(3) . . . . ?
N1 C19 C20 C16 -0.2(6) . . . . ?
C22 C19 C20 C16 -177.1(4) . . . . ?
C22 C21 C23 C18 1.0(7) . . . . ?
C22 C21 C23 C1I -178.5(5) . . . . ?
C19 C20 C16 C1D 0.1(6) . . . . ?
C19 C20 C16 C1H -179.7(5) . . . . ?
C22 N2 C17 C18 0.4(7) . . . . ?
Dy1 N2 C17 C18 -178.6(4) . . . . ?
C21 C23 C18 C17 0.9(7) . . . . ?
C1I C23 C18 C17 -179.6(5) . . . . ?
N2 C17 C18 C23 -1.6(8) . . . . ?
Dy1 O5 C9 C8 -4.8(9) . . . . ?
Dy1 O5 C9 C10 173.6(4) . . . . ?
C19 N1 C1A C1D 0.7(7) . . . . ?
Dy1 N1 C1A C1D 178.1(4) . . . . ?
O3 C12 C13 C14 3.3(9) . . . . ?
C11 C12 C13 C14 -173.8(5) . . . . ?
O3 C12 C11 F9 -71.4(7) . . . . ?
C13 C12 C11 F9 106.1(6) . . . . ?
O3 C12 C11 F8 161.8(5) . . . . ?
C13 C12 C11 F8 -20.7(7) . . . . ?
O3 C12 C11 F7 44.1(7) . . . . ?
C13 C12 C11 F7 -138.4(6) . . . . ?
N1 C1A C1D C16 -0.8(8) . . . . ?
C20 C16 C1D C1A 0.4(7) . . . . ?
C1H C16 C1D C1A -179.8(5) . . . . ?
Dy1 O1 C4 C3 6.9(10) . . . . ?
Dy1 O1 C4 C5 -171.5(5) . . . . ?
Dy1 O4 C14 C13 -28.4(8) . . . . ?
Dy1 O4 C14 C15 152.0(5) . . . . ?
C12 C13 C14 O4 -4.1(9) . . . . ?
C12 C13 C14 C15 175.5(6) . . . . ?
Dy1 O6 C7 C8 -5.9(12) . . . . ?
Dy1 O6 C7 C6 174.0(6) . . . . ?
O1 C4 C3 C2 2.2(14) . . . . ?
C5 C4 C3 C2 -179.4(9) . . . . ?
O5 C9 C8 C7 2.7(12) . . . . ?
C10 C9 C8 C7 -175.7(7) . . . . ?
O6 C7 C8 C9 2.5(14) . . . . ?
C6 C7 C8 C9 -177.4(8) . . . . ?
O1 C4 C5 F5 179.8(8) . . . . ?
C3 C4 C5 F5 1.2(13) . . . . ?
O1 C4 C5 F4 53.1(9) . . . . ?
C3 C4 C5 F4 -125.5(8) . . . . ?
O1 C4 C5 F6 -55.3(9) . . . . ?
C3 C4 C5 F6 126.2(8) . . . . ?
Dy1 O2 C2 C3 -15.9(14) . . . . ?
Dy1 O2 C2 C1 163.5(7) . . . . ?
C4 C3 C2 O2 2.3(16) . . . . ?
C4 C3 C2 C1 -177.1(9) . . . . ?
O6 C7 C6 F3 -45.0(14) . . . . ?
C8 C7 C6 F3 135.0(11) . . . . ?
O6 C7 C6 F2 164.6(10) . . . . ?
C8 C7 C6 F2 -15.5(16) . . . . ?
O6 C7 C6 F1 55.6(11) . . . . ?
C8 C7 C6 F1 -124.5(9) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_dy_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2010026'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 Dy2 F18 N4 O12'
_chemical_formula_weight         1401.66

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6639(7)
_cell_length_b                   13.2219(7)
_cell_length_c                   16.7861(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.407(3)
_cell_angle_gamma                90.00
_cell_volume                     2579.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12217
_cell_measurement_theta_min      27.29
_cell_measurement_theta_max      2.41

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21619
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.25
_reflns_number_total             5751
_reflns_number_gt                4961
_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)+(0.0387P)²+6.7620P] 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         5751
_refine_ls_number_parameters     337
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.140
_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 0.419677(17) 0.776611(15) 0.397094(13) 0.03605(9) Uani 1 1 d . . .
O6 O 0.5327(3) 0.7451(3) 0.3188(3) 0.0531(9) Uani 1 1 d . . .
O1 O 0.2407(3) 0.7835(3) 0.4055(2) 0.0518(9) Uani 1 1 d . . .
O2 O 0.2976(3) 0.8506(3) 0.2698(2) 0.0527(9) Uani 1 1 d . . .
O3 O 0.3331(3) 0.6326(3) 0.3220(2) 0.0524(8) Uani 1 1 d . . .
O5 O 0.6118(3) 0.7864(3) 0.4950(2) 0.0531(9) Uani 1 1 d . . .
O4 O 0.4365(3) 0.6550(3) 0.5014(2) 0.0526(8) Uani 1 1 d . . .
N2 N 0.5046(3) 1.0418(3) 0.6030(2) 0.0395(8) Uani 1 1 d . . .
N1 N 0.4289(3) 0.8924(3) 0.5220(2) 0.0395(8) Uani 1 1 d . . .
C19 C 0.3936(5) 0.8618(4) 0.5836(3) 0.0495(11) Uani 1 1 d . . .
H19 H 0.3548 0.8006 0.5765 0.059 Uiso 1 1 calc R . .
F2 F 0.1794(5) 0.9866(5) 0.1378(4) 0.130(2) Uani 1 1 d . . .
C16 C 0.4814(4) 0.9817(3) 0.5343(3) 0.0340(8) Uani 1 1 d . . .
C17 C 0.4698(5) 1.0082(4) 0.6643(3) 0.0481(11) Uani 1 1 d . . .
H17 H 0.4849 1.0476 0.7135 0.058 Uiso 1 1 calc R . .
F3 F 0.1906(5) 0.8417(6) 0.0928(3) 0.130(2) Uani 1 1 d . . .
C18 C 0.4133(5) 0.9185(4) 0.6572(3) 0.0510(12) Uani 1 1 d . . .
H18 H 0.3891 0.8966 0.6999 0.061 Uiso 1 1 calc R . .
C12 C 0.6371(5) 0.7487(5) 0.3319(4) 0.0565(13) Uani 1 1 d . . .
C14 C 0.7044(5) 0.7958(4) 0.4850(4) 0.0563(13) Uani 1 1 d . . .
C7 C 0.3843(5) 0.5746(5) 0.5024(4) 0.0583(14) Uani 1 1 d . . .
F7 F 0.8243(5) 0.7757(7) 0.6320(4) 0.157(3) Uani 1 1 d . . .
C9 C 0.2833(5) 0.5617(4) 0.3448(4) 0.0617(15) Uani 1 1 d . . .
F9 F 0.9003(4) 0.8448(7) 0.5585(4) 0.164(3) Uani 1 1 d . . .
C13 C 0.7247(5) 0.7779(5) 0.4115(5) 0.0629(16) Uani 1 1 d . . .
H13 H 0.7992 0.7854 0.4145 0.075 Uiso 1 1 calc R . .
C8 C 0.3023(6) 0.5296(5) 0.4271(5) 0.0693(17) Uani 1 1 d . . .
H8 H 0.2591 0.4758 0.4335 0.083 Uiso 1 1 calc R . .
C2 C 0.1398(5) 0.7945(5) 0.3516(4) 0.0622(15) Uani 1 1 d . . .
F1 F 0.0334(4) 0.8886(6) 0.0983(4) 0.145(2) Uani 1 1 d U . .
C6 C 0.4117(7) 0.5252(7) 0.5884(5) 0.089(2) Uani 1 1 d . . .
H6A H 0.4916 0.5070 0.6135 0.134 Uiso 1 1 calc R . .
H6B H 0.3654 0.4655 0.5806 0.134 Uiso 1 1 calc R . .
H6C H 0.3955 0.5713 0.6263 0.134 Uiso 1 1 calc R . .
F6 F 0.1516(7) 0.4261(6) 0.2891(5) 0.169(3) Uani 1 1 d U . .
C4 C 0.1898(5) 0.8526(5) 0.2332(3) 0.0582(14) Uani 1 1 d . . .
F5 F 0.2376(7) 0.4685(6) 0.2181(5) 0.170(3) Uani 1 1 d U . .
F8 F 0.7775(6) 0.9196(6) 0.5909(5) 0.179(3) Uani 1 1 d U . .
C3 C 0.1099(5) 0.8264(6) 0.2657(4) 0.0699(17) Uani 1 1 d . . .
H3 H 0.0323 0.8300 0.2291 0.084 Uiso 1 1 calc R . .
C11 C 0.6709(7) 0.7213(7) 0.2579(6) 0.092(3) Uani 1 1 d . . .
H11A H 0.6669 0.6493 0.2501 0.137 Uiso 1 1 calc R . .
H11B H 0.7481 0.7438 0.2710 0.137 Uiso 1 1 calc R . .
H11C H 0.6193 0.7534 0.2056 0.137 Uiso 1 1 calc R . .
C15 C 0.8042(6) 0.8344(8) 0.5655(5) 0.084(2) Uani 1 1 d . . .
F4 F 0.1129(8) 0.5612(7) 0.2246(6) 0.229(5) Uani 1 1 d U . .
C10 C 0.1935(8) 0.5078(7) 0.2682(7) 0.096(3) Uani 1 1 d . . .
C1 C 0.0446(7) 0.7737(10) 0.3829(7) 0.123(5) Uani 1 1 d . . .
H1A H 0.0539 0.7070 0.4074 0.185 Uiso 1 1 calc R . .
H1B H -0.0287 0.7785 0.3349 0.185 Uiso 1 1 calc R . .
H1C H 0.0484 0.8226 0.4263 0.185 Uiso 1 1 calc R . .
C5 C 0.1453(6) 0.8922(9) 0.1391(5) 0.093(3) Uani 1 1 d . . .


_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 O2 2.299(4) . ?
Dy1 O3 2.306(3) . ?
Dy1 O4 2.324(4) . ?
Dy1 O1 2.328(4) . ?
Dy1 O6 2.333(3) . ?
Dy1 O5 2.337(4) . ?
Dy1 N1 2.562(4) . ?
Dy1 N2 2.585(4) 3_676 ?
O6 C12 1.252(7) . ?
O1 C2 1.246(7) . ?
O2 C4 1.256(6) . ?
O3 C9 1.270(7) . ?
O5 C14 1.256(7) . ?
O4 C7 1.255(7) . ?
N2 C16 1.334(5) . ?
N2 C17 1.345(6) . ?
N2 Dy1 2.585(4) 3_676 ?
N1 C16 1.330(6) . ?
N1 C19 1.341(6) . ?
C19 C18 1.380(7) . ?
C19 H19 0.9300 . ?
F2 C5 1.323(11) . ?
C16 C16 1.487(8) 3_676 ?
C17 C18 1.366(8) . ?
C17 H17 0.9300 . ?
F3 C5 1.316(11) . ?
C18 H18 0.9300 . ?
C12 C13 1.410(9) . ?
C12 C11 1.509(9) . ?
C14 C13 1.376(9) . ?
C14 C15 1.526(9) . ?
C7 C8 1.409(10) . ?
C7 C6 1.494(9) . ?
F7 C15 1.298(10) . ?
C9 C8 1.372(9) . ?
C9 C10 1.515(10) . ?
F9 C15 1.276(9) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C2 C3 1.403(9) . ?
C2 C1 1.519(10) . ?
F1 C5 1.307(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F6 C10 1.311(10) . ?
C4 C3 1.370(8) . ?
C4 C5 1.543(9) . ?
F5 C10 1.288(10) . ?
F8 C15 1.295(11) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
F4 C10 1.218(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 81.12(14) . . ?
O2 Dy1 O4 145.20(13) . . ?
O3 Dy1 O4 73.82(14) . . ?
O2 Dy1 O1 74.24(13) . . ?
O3 Dy1 O1 78.61(13) . . ?
O4 Dy1 O1 77.40(13) . . ?
O2 Dy1 O6 83.63(14) . . ?
O3 Dy1 O6 79.03(13) . . ?
O4 Dy1 O6 114.02(14) . . ?
O1 Dy1 O6 150.59(13) . . ?
O2 Dy1 O5 139.27(13) . . ?
O3 Dy1 O5 124.48(14) . . ?
O4 Dy1 O5 75.51(13) . . ?
O1 Dy1 O5 136.19(13) . . ?
O6 Dy1 O5 72.90(14) . . ?
O2 Dy1 N1 107.55(13) . . ?
O3 Dy1 N1 142.95(12) . . ?
O4 Dy1 N1 80.59(13) . . ?
O1 Dy1 N1 69.86(13) . . ?
O6 Dy1 N1 136.82(13) . . ?
O5 Dy1 N1 72.22(13) . . ?
O2 Dy1 N2 73.54(12) . 3_676 ?
O3 Dy1 N2 149.58(12) . 3_676 ?
O4 Dy1 N2 136.07(12) . 3_676 ?
O1 Dy1 N2 109.50(13) . 3_676 ?
O6 Dy1 N2 81.66(13) . 3_676 ?
O5 Dy1 N2 70.52(13) . 3_676 ?
N1 Dy1 N2 63.20(11) . 3_676 ?
C12 O6 Dy1 137.4(4) . . ?
C2 O1 Dy1 134.6(4) . . ?
C4 O2 Dy1 131.5(4) . . ?
C9 O3 Dy1 129.0(3) . . ?
C14 O5 Dy1 132.7(4) . . ?
C7 O4 Dy1 134.8(4) . . ?
C16 N2 C17 115.9(4) . . ?
C16 N2 Dy1 120.5(3) . 3_676 ?
C17 N2 Dy1 122.8(3) . 3_676 ?
C16 N1 C19 116.6(4) . . ?
C16 N1 Dy1 121.0(3) . . ?
C19 N1 Dy1 122.0(3) . . ?
N1 C19 C18 121.9(5) . . ?
N1 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N1 C16 N2 126.0(4) . . ?
N1 C16 C16 117.5(4) . 3_676 ?
N2 C16 C16 116.5(5) . 3_676 ?
N2 C17 C18 122.7(4) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 116.9(4) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
O6 C12 C13 123.7(5) . . ?
O6 C12 C11 118.1(6) . . ?
C13 C12 C11 118.2(6) . . ?
O5 C14 C13 128.3(6) . . ?
O5 C14 C15 113.7(6) . . ?
C13 C14 C15 117.9(6) . . ?
O4 C7 C8 123.3(5) . . ?
O4 C7 C6 117.5(7) . . ?
C8 C7 C6 119.1(6) . . ?
O3 C9 C8 128.5(6) . . ?
O3 C9 C10 112.7(6) . . ?
C8 C9 C10 118.8(6) . . ?
C14 C13 C12 122.7(5) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C9 C8 C7 123.0(5) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
O1 C2 C3 124.1(5) . . ?
O1 C2 C1 117.0(6) . . ?
C3 C2 C1 118.9(6) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C4 C3 129.2(5) . . ?
O2 C4 C5 113.0(5) . . ?
C3 C4 C5 117.8(5) . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F9 C15 F8 108.6(9) . . ?
F9 C15 F7 105.9(7) . . ?
F8 C15 F7 103.0(9) . . ?
F9 C15 C14 116.0(7) . . ?
F8 C15 C14 110.4(6) . . ?
F7 C15 C14 111.9(7) . . ?
F4 C10 F5 108.7(11) . . ?
F4 C10 F6 107.8(9) . . ?
F5 C10 F6 99.7(8) . . ?
F4 C10 C9 113.8(7) . . ?
F5 C10 C9 111.7(7) . . ?
F6 C10 C9 114.0(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F1 C5 F3 107.9(8) . . ?
F1 C5 F2 108.6(8) . . ?
F3 C5 F2 104.3(7) . . ?
F1 C5 C4 113.8(7) . . ?
F3 C5 C4 111.4(7) . . ?
F2 C5 C4 110.4(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
O2 Dy1 O6 C12 138.1(6) . . . . ?
O3 Dy1 O6 C12 -139.8(6) . . . . ?
O4 Dy1 O6 C12 -73.2(6) . . . . ?
O1 Dy1 O6 C12 179.1(5) . . . . ?
O5 Dy1 O6 C12 -8.2(6) . . . . ?
N1 Dy1 O6 C12 29.2(7) . . . . ?
N2 Dy1 O6 C12 63.9(6) 3_676 . . . ?
O2 Dy1 O1 C2 18.4(6) . . . . ?
O3 Dy1 O1 C2 -65.5(6) . . . . ?
O4 Dy1 O1 C2 -141.2(6) . . . . ?
O6 Dy1 O1 C2 -24.3(7) . . . . ?
O5 Dy1 O1 C2 165.9(5) . . . . ?
N1 Dy1 O1 C2 134.3(6) . . . . ?
N2 Dy1 O1 C2 84.1(6) 3_676 . . . ?
O3 Dy1 O2 C4 63.0(5) . . . . ?
O4 Dy1 O2 C4 19.0(6) . . . . ?
O1 Dy1 O2 C4 -17.6(5) . . . . ?
O6 Dy1 O2 C4 142.8(5) . . . . ?
O5 Dy1 O2 C4 -162.8(5) . . . . ?
N1 Dy1 O2 C4 -79.9(5) . . . . ?
N2 Dy1 O2 C4 -134.0(5) 3_676 . . . ?
O2 Dy1 O3 C9 -126.8(5) . . . . ?
O4 Dy1 O3 C9 28.8(5) . . . . ?
O1 Dy1 O3 C9 -51.2(5) . . . . ?
O6 Dy1 O3 C9 148.0(5) . . . . ?
O5 Dy1 O3 C9 87.8(5) . . . . ?
N1 Dy1 O3 C9 -19.4(6) . . . . ?
N2 Dy1 O3 C9 -160.5(5) 3_676 . . . ?
O2 Dy1 O5 C14 -41.0(6) . . . . ?
O3 Dy1 O5 C14 79.7(5) . . . . ?
O4 Dy1 O5 C14 137.9(5) . . . . ?
O1 Dy1 O5 C14 -168.6(5) . . . . ?
O6 Dy1 O5 C14 16.6(5) . . . . ?
N1 Dy1 O5 C14 -137.5(5) . . . . ?
N2 Dy1 O5 C14 -70.4(5) 3_676 . . . ?
O2 Dy1 O4 C7 24.1(6) . . . . ?
O3 Dy1 O4 C7 -21.5(5) . . . . ?
O1 Dy1 O4 C7 60.1(5) . . . . ?
O6 Dy1 O4 C7 -91.3(5) . . . . ?
O5 Dy1 O4 C7 -154.7(5) . . . . ?
N1 Dy1 O4 C7 131.4(5) . . . . ?
N2 Dy1 O4 C7 165.2(4) 3_676 . . . ?
O2 Dy1 N1 C16 -70.1(3) . . . . ?
O3 Dy1 N1 C16 -168.7(3) . . . . ?
O4 Dy1 N1 C16 144.8(3) . . . . ?
O1 Dy1 N1 C16 -135.3(4) . . . . ?
O6 Dy1 N1 C16 29.5(4) . . . . ?
O5 Dy1 N1 C16 67.1(3) . . . . ?
N2 Dy1 N1 C16 -9.6(3) 3_676 . . . ?
O2 Dy1 N1 C19 117.9(4) . . . . ?
O3 Dy1 N1 C19 19.2(5) . . . . ?
O4 Dy1 N1 C19 -27.3(4) . . . . ?
O1 Dy1 N1 C19 52.7(4) . . . . ?
O6 Dy1 N1 C19 -142.5(4) . . . . ?
O5 Dy1 N1 C19 -105.0(4) . . . . ?
N2 Dy1 N1 C19 178.4(4) 3_676 . . . ?
C16 N1 C19 C18 -1.6(7) . . . . ?
Dy1 N1 C19 C18 170.7(4) . . . . ?
C19 N1 C16 N2 1.9(7) . . . . ?
Dy1 N1 C16 N2 -170.6(3) . . . . ?
C19 N1 C16 C16 -178.5(5) . . . 3_676 ?
Dy1 N1 C16 C16 9.0(6) . . . 3_676 ?
C17 N2 C16 N1 -0.8(7) . . . . ?
Dy1 N2 C16 N1 -170.9(3) 3_676 . . . ?
C17 N2 C16 C16 179.5(5) . . . 3_676 ?
Dy1 N2 C16 C16 9.4(6) 3_676 . . 3_676 ?
C16 N2 C17 C18 -0.5(7) . . . . ?
Dy1 N2 C17 C18 169.4(4) 3_676 . . . ?
N2 C17 C18 C19 0.6(8) . . . . ?
N1 C19 C18 C17 0.5(8) . . . . ?
Dy1 O6 C12 C13 0.2(10) . . . . ?
Dy1 O6 C12 C11 -179.2(5) . . . . ?
Dy1 O5 C14 C13 -18.4(9) . . . . ?
Dy1 O5 C14 C15 160.2(5) . . . . ?
Dy1 O4 C7 C8 9.1(8) . . . . ?
Dy1 O4 C7 C6 -171.0(4) . . . . ?
Dy1 O3 C9 C8 -27.1(9) . . . . ?
Dy1 O3 C9 C10 153.8(5) . . . . ?
O5 C14 C13 C12 2.9(11) . . . . ?
C15 C14 C13 C12 -175.7(7) . . . . ?
O6 C12 C13 C14 6.4(11) . . . . ?
C11 C12 C13 C14 -174.2(7) . . . . ?
O3 C9 C8 C7 0.7(11) . . . . ?
C10 C9 C8 C7 179.7(7) . . . . ?
O4 C7 C8 C9 9.1(10) . . . . ?
C6 C7 C8 C9 -170.8(6) . . . . ?
Dy1 O1 C2 C3 -13.3(11) . . . . ?
Dy1 O1 C2 C1 168.2(6) . . . . ?
Dy1 O2 C4 C3 13.2(11) . . . . ?
Dy1 O2 C4 C5 -167.8(5) . . . . ?
O2 C4 C3 C2 2.3(13) . . . . ?
C5 C4 C3 C2 -176.6(8) . . . . ?
O1 C2 C3 C4 -2.5(12) . . . . ?
C1 C2 C3 C4 176.0(8) . . . . ?
O5 C14 C15 F9 179.7(8) . . . . ?
C13 C14 C15 F9 -1.6(12) . . . . ?
O5 C14 C15 F8 -56.2(10) . . . . ?
C13 C14 C15 F8 122.6(8) . . . . ?
O5 C14 C15 F7 58.0(10) . . . . ?
C13 C14 C15 F7 -123.3(8) . . . . ?
O3 C9 C10 F4 -64.3(11) . . . . ?
C8 C9 C10 F4 116.6(11) . . . . ?
O3 C9 C10 F5 59.3(11) . . . . ?
C8 C9 C10 F5 -119.9(9) . . . . ?
O3 C9 C10 F6 171.5(7) . . . . ?
C8 C9 C10 F6 -7.7(12) . . . . ?
O2 C4 C5 F1 175.8(8) . . . . ?
C3 C4 C5 F1 -5.1(13) . . . . ?
O2 C4 C5 F3 53.5(10) . . . . ?
C3 C4 C5 F3 -127.4(8) . . . . ?
O2 C4 C5 F2 -61.9(9) . . . . ?
C3 C4 C5 F2 117.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_mo_b180613c_0m
_database_code_depnum_ccdc_archive 'CCDC 2010027'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H21 F9 Gd N2 O6'
_chemical_formula_weight         881.78

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8261(10)
_cell_length_b                   11.0676(11)
_cell_length_c                   17.1496(18)
_cell_angle_alpha                71.781(2)
_cell_angle_beta                 80.509(2)
_cell_angle_gamma                84.683(2)
_cell_volume                     1745.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10235
_cell_measurement_theta_min      27.41
_cell_measurement_theta_max      2.48

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.994
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10007
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_full        25.013
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6098
_reflns_number_gt                4707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6098
_refine_ls_number_parameters     472
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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_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 0.30189(3) 0.49674(3) 0.18627(2) 0.03860(10) Uani 1 1 d . . . . .
O1 O 0.1599(4) 0.3451(4) 0.1755(2) 0.0536(10) Uani 1 1 d . . . . .
O4 O 0.4493(4) 0.5245(4) 0.2722(2) 0.0481(9) Uani 1 1 d . . . . .
O5 O 0.1037(4) 0.6214(4) 0.1504(2) 0.0556(10) Uani 1 1 d . . . . .
O6 O 0.3635(4) 0.7102(3) 0.1371(3) 0.0559(11) Uani 1 1 d . . . . .
O2 O 0.4081(4) 0.2956(3) 0.2395(2) 0.0516(10) Uani 1 1 d . . . . .
O3 O 0.1801(4) 0.4428(4) 0.3199(2) 0.0512(10) Uani 1 1 d . . . . .
N1 N 0.5484(4) 0.4898(4) 0.0989(2) 0.0386(10) Uani 1 1 d . . . . .
C34 C 0.5642(5) 0.4929(4) 0.0191(3) 0.0353(12) Uani 1 1 d . . . . .
F00A F 0.5974(4) 0.4275(4) 0.4546(2) 0.0921(14) Uani 1 1 d . . . . .
N2 N 0.6832(4) 0.4817(4) -0.0279(3) 0.0418(11) Uani 1 1 d . . . . .
F00C F -0.0929(4) 0.2336(5) 0.2369(3) 0.1111(17) Uani 1 1 d . . . . .
F00D F 0.6904(4) 0.4424(6) 0.3319(3) 0.1150(18) Uani 1 1 d . . . . .
F00E F -0.1107(6) 0.7357(6) 0.0628(4) 0.145(2) Uani 1 1 d . . . . .
F00F F 0.6129(5) 0.6060(5) 0.3640(3) 0.1262(19) Uani 1 1 d . . . . .
C25 C 0.0981(6) 0.3555(6) 0.4626(4) 0.0505(15) Uani 1 1 d . . . . .
F00H F 0.0051(5) 0.0521(4) 0.2440(4) 0.139(2) Uani 1 1 d . . . . .
C14 C 0.4585(6) 0.0922(5) 0.3289(4) 0.0549(16) Uani 1 1 d . U . . .
C29 C 0.4494(6) 0.4761(6) 0.3495(4) 0.0532(15) Uani 1 1 d . . . . .
C31 C 0.6647(6) 0.4777(6) 0.1325(4) 0.0569(16) Uani 1 1 d . . . . .
H31 H 0.6596 0.4781 0.1871 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0103(7) 0.3073(7) 0.4475(4) 0.077(2) Uani 1 1 d . U . . .
H26 H -0.0142 0.3060 0.3939 0.092 Uiso 1 1 calc R U . . .
F00M F 0.0069(6) 0.1943(6) 0.1281(4) 0.131(2) Uani 1 1 d . . . . .
C32 C 0.7913(6) 0.4646(6) 0.0874(4) 0.0535(16) Uani 1 1 d . . . . .
H32 H 0.8715 0.4532 0.1116 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1031(7) 0.3563(6) 0.5422(4) 0.0636(18) Uani 1 1 d . . . . .
H24 H 0.1786 0.3903 0.5529 0.076 Uiso 1 1 calc R U . . .
F00P F -0.1579(5) 0.7216(7) 0.1859(4) 0.176(3) Uani 1 1 d . . . . .
C18 C 0.2359(7) 0.1492(6) 0.2662(5) 0.0602(19) Uani 1 1 d . . . . .
H18 H 0.230(7) 0.080(6) 0.294(4) 0.072 Uiso 1 1 d . U . . .
C5 C 0.3892(6) 0.9293(5) 0.1139(4) 0.0486(14) Uani 1 1 d . . . . .
C7 C 0.3032(6) 0.8189(5) 0.1231(4) 0.0513(15) Uani 1 1 d . . . . .
C28 C 0.3435(5) 0.4199(6) 0.4096(3) 0.0510(15) Uani 1 1 d . . . . .
H28 H 0.3607 0.3870 0.4641 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5030(7) 0.9062(6) 0.1532(5) 0.0722(19) Uani 1 1 d . U . . .
H6 H 0.5279 0.8240 0.1838 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3649(6) 0.1851(5) 0.2755(3) 0.0466(14) Uani 1 1 d . . . . .
C23 C 0.0004(8) 0.3084(7) 0.6059(4) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.0054 0.3102 0.6592 0.094 Uiso 1 1 calc R U . . .
C1 C 0.5813(8) 1.0092(7) 0.1461(5) 0.080(2) Uani 1 1 d . U . . .
H1 H 0.6576 0.9969 0.1738 0.096 Uiso 1 1 calc R U . . .
C27 C 0.2093(6) 0.4098(5) 0.3922(3) 0.0441(13) Uani 1 1 d . . . . .
C33 C 0.7974(6) 0.4686(6) 0.0080(4) 0.0575(16) Uani 1 1 d . . . . .
H33 H 0.8832 0.4620 -0.0232 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5453(9) 1.1274(7) 0.0986(5) 0.085(2) Uani 1 1 d . U . . .
H2 H 0.5995 1.1947 0.0934 0.102 Uiso 1 1 calc R U . . .
C3 C 0.4340(9) 1.1509(6) 0.0587(5) 0.082(2) Uani 1 1 d . U . . .
H3 H 0.4126 1.2327 0.0258 0.098 Uiso 1 1 calc R U . . .
C30 C 0.5872(7) 0.4865(8) 0.3760(4) 0.0664(19) Uani 1 1 d . . . . .
C19 C 0.1498(7) 0.2291(6) 0.2176(4) 0.0584(17) Uani 1 1 d . . . . .
C22 C -0.1081(8) 0.2587(8) 0.5901(5) 0.089(2) Uani 1 1 d . U . . .
H22 H -0.1773 0.2239 0.6334 0.107 Uiso 1 1 calc R U . . .
C4 C 0.3531(8) 1.0519(6) 0.0675(4) 0.072(2) Uani 1 1 d . . . . .
H4 H 0.2737 1.0667 0.0424 0.087 Uiso 1 1 calc R U . . .
C9 C 0.0746(6) 0.7398(6) 0.1305(4) 0.0566(16) Uani 1 1 d . . . . .
C20 C 0.0187(8) 0.1753(8) 0.2064(6) 0.083(2) Uani 1 1 d . . . . .
F018 F -0.1061(5) 0.8975(5) 0.0967(5) 0.173(3) Uani 1 1 d . . . . .
C8 C 0.1596(6) 0.8370(6) 0.1166(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.1218 0.9199 0.1020 0.087 Uiso 1 1 calc R U . . .
C21 C -0.1188(8) 0.2583(8) 0.5108(5) 0.098(3) Uani 1 1 d . U . . .
H21 H -0.1955 0.2265 0.4997 0.118 Uiso 1 1 calc R U . . .
C13 C 0.5846(8) 0.1300(7) 0.3316(5) 0.089(2) Uani 1 1 d . U . . .
H13 H 0.6115 0.2112 0.2998 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6378(10) -0.0734(8) 0.4273(6) 0.111(3) Uani 1 1 d . U . . .
H11 H 0.6960 -0.1287 0.4614 0.134 Uiso 1 1 calc R U . . .
C12 C 0.6755(8) 0.0473(9) 0.3821(5) 0.103(3) Uani 1 1 d . U . . .
H12 H 0.7608 0.0748 0.3846 0.123 Uiso 1 1 calc R U . . .
C15 C 0.4226(8) -0.0271(7) 0.3726(5) 0.097(3) Uani 1 1 d . U . . .
H15 H 0.3368 -0.0540 0.3704 0.117 Uiso 1 1 calc R U . . .
C16 C 0.5122(10) -0.1104(8) 0.4209(6) 0.125(3) Uani 1 1 d . U . . .
H16 H 0.4863 -0.1931 0.4496 0.151 Uiso 1 1 calc R U . . .
C10 C -0.0764(9) 0.7750(8) 0.1205(7) 0.091(2) 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 O3 2.326(4) . ?
Gd1 O4 2.331(4) . ?
Gd1 O5 2.333(4) . ?
Gd1 O2 2.344(3) . ?
Gd1 O1 2.347(4) . ?
Gd1 O6 2.347(4) . ?
Gd1 N2 2.632(4) 2_665 ?
Gd1 N1 2.638(4) . ?
O1 C19 1.266(7) . ?
O4 C29 1.265(7) . ?
O5 C9 1.264(7) . ?
O6 C7 1.261(6) . ?
O2 C17 1.263(6) . ?
O3 C27 1.252(6) . ?
N1 C34 1.340(6) . ?
N1 C31 1.340(7) . ?
C34 N2 1.326(6) . ?
C34 C34 1.490(10) 2_665 ?
F00A C30 1.317(7) . ?
N2 C33 1.342(7) . ?
N2 Gd1 2.632(4) 2_665 ?
F00C C20 1.336(9) . ?
F00D C30 1.313(8) . ?
F00E C10 1.299(10) . ?
F00F C30 1.316(8) . ?
C25 C26 1.331(8) . ?
C25 C24 1.377(8) . ?
C25 C27 1.498(7) . ?
F00H C20 1.322(8) . ?
C14 C15 1.345(8) . ?
C14 C13 1.356(9) . ?
C14 C17 1.502(8) . ?
C29 C28 1.377(8) . ?
C29 C30 1.522(9) . ?
C31 C32 1.373(8) . ?
C31 H31 0.9300 . ?
C26 C21 1.402(9) . ?
C26 H26 0.9300 . ?
F00M C20 1.316(9) . ?
C32 C33 1.341(8) . ?
C32 H32 0.9300 . ?
C24 C23 1.367(8) . ?
C24 H24 0.9300 . ?
F00P C10 1.275(10) . ?
C18 C19 1.351(9) . ?
C18 C17 1.410(8) . ?
C18 H18 0.76(6) . ?
C5 C6 1.363(9) . ?
C5 C4 1.389(8) . ?
C5 C7 1.502(8) . ?
C7 C8 1.424(8) . ?
C28 C27 1.421(7) . ?
C28 H28 0.9300 . ?
C6 C1 1.398(9) . ?
C6 H6 0.9300 . ?
C23 C22 1.345(10) . ?
C23 H23 0.9300 . ?
C1 C2 1.357(10) . ?
C1 H1 0.9300 . ?
C33 H33 0.9300 . ?
C2 C3 1.347(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(9) . ?
C3 H3 0.9300 . ?
C19 C20 1.531(9) . ?
C22 C21 1.384(10) . ?
C22 H22 0.9300 . ?
C4 H4 0.9300 . ?
C9 C8 1.362(8) . ?
C9 C10 1.522(9) . ?
F018 C10 1.308(9) . ?
C8 H8 0.9300 . ?
C21 H21 0.9300 . ?
C13 C12 1.412(10) . ?
C13 H13 0.9300 . ?
C11 C16 1.367(12) . ?
C11 C12 1.369(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.387(11) . ?
C15 H15 0.9300 . ?
C16 H16 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 O4 73.42(13) . . ?
O3 Gd1 O5 84.30(13) . . ?
O4 Gd1 O5 126.28(14) . . ?
O3 Gd1 O2 81.46(13) . . ?
O4 Gd1 O2 74.76(14) . . ?
O5 Gd1 O2 149.45(13) . . ?
O3 Gd1 O1 81.00(13) . . ?
O4 Gd1 O1 140.92(13) . . ?
O5 Gd1 O1 78.60(14) . . ?
O2 Gd1 O1 72.58(13) . . ?
O3 Gd1 O6 112.81(14) . . ?
O4 Gd1 O6 72.47(13) . . ?
O5 Gd1 O6 72.54(13) . . ?
O2 Gd1 O6 137.99(13) . . ?
O1 Gd1 O6 146.09(14) . . ?
O3 Gd1 N2 150.09(13) . 2_665 ?
O4 Gd1 N2 136.44(13) . 2_665 ?
O5 Gd1 N2 77.47(14) . 2_665 ?
O2 Gd1 N2 102.64(13) . 2_665 ?
O1 Gd1 N2 72.33(13) . 2_665 ?
O6 Gd1 N2 84.19(14) . 2_665 ?
O3 Gd1 N1 144.19(13) . . ?
O4 Gd1 N1 76.97(13) . . ?
O5 Gd1 N1 130.20(13) . . ?
O2 Gd1 N1 71.60(12) . . ?
O1 Gd1 N1 111.60(13) . . ?
O6 Gd1 N1 75.97(13) . . ?
N2 Gd1 N1 61.70(13) 2_665 . ?
C19 O1 Gd1 129.2(4) . . ?
C29 O4 Gd1 130.5(4) . . ?
C9 O5 Gd1 133.8(4) . . ?
C7 O6 Gd1 137.7(4) . . ?
C17 O2 Gd1 134.6(4) . . ?
C27 O3 Gd1 136.5(4) . . ?
C34 N1 C31 116.2(4) . . ?
C34 N1 Gd1 121.8(3) . . ?
C31 N1 Gd1 122.0(3) . . ?
N2 C34 N1 125.9(5) . . ?
N2 C34 C34 117.4(6) . 2_665 ?
N1 C34 C34 116.8(5) . 2_665 ?
C34 N2 C33 116.3(5) . . ?
C34 N2 Gd1 122.2(3) . 2_665 ?
C33 N2 Gd1 121.3(4) . 2_665 ?
C26 C25 C24 118.9(6) . . ?
C26 C25 C27 119.0(6) . . ?
C24 C25 C27 122.1(6) . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 C17 122.4(6) . . ?
C13 C14 C17 118.4(5) . . ?
O4 C29 C28 128.8(6) . . ?
O4 C29 C30 112.7(5) . . ?
C28 C29 C30 118.5(5) . . ?
N1 C31 C32 120.8(5) . . ?
N1 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C33 C32 C31 118.9(6) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C23 C24 C25 121.9(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C19 C18 C17 123.0(5) . . ?
C19 C18 H18 132(5) . . ?
C17 C18 H18 105(5) . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 C7 118.2(5) . . ?
C4 C5 C7 121.1(6) . . ?
O6 C7 C8 121.8(5) . . ?
O6 C7 C5 117.1(5) . . ?
C8 C7 C5 121.1(5) . . ?
C29 C28 C27 123.2(5) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C5 C6 C1 118.2(7) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
O2 C17 C18 122.3(5) . . ?
O2 C17 C14 116.6(5) . . ?
C18 C17 C14 121.1(5) . . ?
C22 C23 C24 118.8(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C2 C1 C6 119.6(8) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
O3 C27 C28 122.6(5) . . ?
O3 C27 C25 118.3(5) . . ?
C28 C27 C25 119.2(5) . . ?
N2 C33 C32 121.8(5) . . ?
N2 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
F00D C30 F00F 105.7(6) . . ?
F00D C30 F00A 107.0(6) . . ?
F00F C30 F00A 105.6(6) . . ?
F00D C30 C29 111.5(6) . . ?
F00F C30 C29 111.1(6) . . ?
F00A C30 C29 115.3(6) . . ?
O1 C19 C18 130.6(6) . . ?
O1 C19 C20 111.4(6) . . ?
C18 C19 C20 118.0(6) . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O5 C9 C8 128.7(6) . . ?
O5 C9 C10 114.1(6) . . ?
C8 C9 C10 117.2(6) . . ?
F00M C20 F00H 106.5(7) . . ?
F00M C20 F00C 105.5(7) . . ?
F00H C20 F00C 106.0(6) . . ?
F00M C20 C19 113.1(6) . . ?
F00H C20 C19 115.1(7) . . ?
F00C C20 C19 110.0(7) . . ?
C9 C8 C7 123.6(6) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C22 C21 C26 117.9(8) . . ?
C22 C21 H21 121.1 . . ?
C26 C21 H21 121.1 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C16 C11 C12 118.1(8) . . ?
C16 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C15 C16 120.7(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 121.4(8) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
F00P C10 F00E 105.2(8) . . ?
F00P C10 F018 109.6(8) . . ?
F00E C10 F018 104.0(8) . . ?
F00P C10 C9 112.2(7) . . ?
F00E C10 C9 110.8(7) . . ?
F018 C10 C9 114.4(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
C31 N1 C34 N2 1.8(8) . . . . ?
Gd1 N1 C34 N2 -175.4(4) . . . . ?
C31 N1 C34 C34 -179.7(5) . . . 2_665 ?
Gd1 N1 C34 C34 3.1(7) . . . 2_665 ?
N1 C34 N2 C33 -1.3(8) . . . . ?
C34 C34 N2 C33 -179.8(5) 2_665 . . . ?
N1 C34 N2 Gd1 -176.3(4) . . . 2_665 ?
C34 C34 N2 Gd1 5.2(7) 2_665 . . 2_665 ?
Gd1 O4 C29 C28 -19.3(9) . . . . ?
Gd1 O4 C29 C30 161.9(4) . . . . ?
C34 N1 C31 C32 -2.2(8) . . . . ?
Gd1 N1 C31 C32 175.0(4) . . . . ?
C24 C25 C26 C21 0.3(11) . . . . ?
C27 C25 C26 C21 -178.4(6) . . . . ?
N1 C31 C32 C33 2.3(10) . . . . ?
C26 C25 C24 C23 0.3(10) . . . . ?
C27 C25 C24 C23 178.9(6) . . . . ?
Gd1 O6 C7 C8 -16.5(10) . . . . ?
Gd1 O6 C7 C5 163.1(4) . . . . ?
C6 C5 C7 O6 -26.9(8) . . . . ?
C4 C5 C7 O6 153.9(6) . . . . ?
C6 C5 C7 C8 152.7(7) . . . . ?
C4 C5 C7 C8 -26.4(9) . . . . ?
O4 C29 C28 C27 -1.3(10) . . . . ?
C30 C29 C28 C27 177.5(6) . . . . ?
C4 C5 C6 C1 0.6(10) . . . . ?
C7 C5 C6 C1 -178.6(6) . . . . ?
Gd1 O2 C17 C18 24.1(9) . . . . ?
Gd1 O2 C17 C14 -156.4(4) . . . . ?
C19 C18 C17 O2 0.8(10) . . . . ?
C19 C18 C17 C14 -178.7(6) . . . . ?
C15 C14 C17 O2 177.8(7) . . . . ?
C13 C14 C17 O2 -3.4(9) . . . . ?
C15 C14 C17 C18 -2.6(10) . . . . ?
C13 C14 C17 C18 176.2(7) . . . . ?
C25 C24 C23 C22 0.4(11) . . . . ?
C5 C6 C1 C2 -2.3(11) . . . . ?
Gd1 O3 C27 C28 12.3(9) . . . . ?
Gd1 O3 C27 C25 -166.6(4) . . . . ?
C29 C28 C27 O3 5.5(9) . . . . ?
C29 C28 C27 C25 -175.6(5) . . . . ?
C26 C25 C27 O3 20.9(8) . . . . ?
C24 C25 C27 O3 -157.8(6) . . . . ?
C26 C25 C27 C28 -158.1(6) . . . . ?
C24 C25 C27 C28 23.3(8) . . . . ?
C34 N2 C33 C32 1.2(9) . . . . ?
Gd1 N2 C33 C32 176.3(5) 2_665 . . . ?
C31 C32 C33 N2 -1.7(10) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C1 C2 C3 C4 1.0(12) . . . . ?
O4 C29 C30 F00D -51.9(8) . . . . ?
C28 C29 C30 F00D 129.2(6) . . . . ?
O4 C29 C30 F00F 65.8(7) . . . . ?
C28 C29 C30 F00F -113.1(7) . . . . ?
O4 C29 C30 F00A -174.1(6) . . . . ?
C28 C29 C30 F00A 7.0(9) . . . . ?
Gd1 O1 C19 C18 -18.0(10) . . . . ?
Gd1 O1 C19 C20 164.4(4) . . . . ?
C17 C18 C19 O1 -2.9(12) . . . . ?
C17 C18 C19 C20 174.5(7) . . . . ?
C24 C23 C22 C21 -1.7(13) . . . . ?
C2 C3 C4 C5 -2.7(11) . . . . ?
C6 C5 C4 C3 1.9(10) . . . . ?
C7 C5 C4 C3 -178.9(6) . . . . ?
Gd1 O5 C9 C8 6.4(11) . . . . ?
Gd1 O5 C9 C10 -174.2(5) . . . . ?
O1 C19 C20 F00M 52.9(9) . . . . ?
C18 C19 C20 F00M -125.0(8) . . . . ?
O1 C19 C20 F00H 175.6(7) . . . . ?
C18 C19 C20 F00H -2.3(11) . . . . ?
O1 C19 C20 F00C -64.7(8) . . . . ?
C18 C19 C20 F00C 117.4(7) . . . . ?
O5 C9 C8 C7 -0.3(12) . . . . ?
C10 C9 C8 C7 -179.7(7) . . . . ?
O6 C7 C8 C9 4.7(11) . . . . ?
C5 C7 C8 C9 -174.9(6) . . . . ?
C23 C22 C21 C26 2.3(14) . . . . ?
C25 C26 C21 C22 -1.6(12) . . . . ?
C15 C14 C13 C12 -2.5(12) . . . . ?
C17 C14 C13 C12 178.7(7) . . . . ?
C16 C11 C12 C13 0.8(15) . . . . ?
C14 C13 C12 C11 1.6(14) . . . . ?
C13 C14 C15 C16 0.9(13) . . . . ?
C17 C14 C15 C16 179.7(8) . . . . ?
C12 C11 C16 C15 -2.4(17) . . . . ?
C14 C15 C16 C11 1.6(16) . . . . ?
O5 C9 C10 F00P 57.0(10) . . . . ?
C8 C9 C10 F00P -123.5(9) . . . . ?
O5 C9 C10 F00E -60.3(10) . . . . ?
C8 C9 C10 F00E 119.2(8) . . . . ?
O5 C9 C10 F018 -177.4(8) . . . . ?
C8 C9 C10 F018 2.1(12) . . . . ?

_refine_diff_density_max         0.903
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_gd
_database_code_depnum_ccdc_archive 'CCDC 2010025'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 F18 Gd2 N4 O12'
_chemical_formula_weight         1391.16

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6945(7)
_cell_length_b                   13.1470(7)
_cell_length_c                   16.7459(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.398(3)
_cell_angle_gamma                90
_cell_volume                     2565.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11681
_cell_measurement_theta_min      27.57
_cell_measurement_theta_max      2.38

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.686
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71067
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18193
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4512
_reflns_number_gt                4029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+6.3745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4512
_refine_ls_number_parameters     337
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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_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 0.08032(2) -0.22338(2) -0.39709(2) 0.03572(8) Uani 1 1 d D . . . .
F6 F 0.3210(5) -0.0132(5) -0.1380(3) 0.1373(19) Uani 1 1 d . . . . .
F5 F 0.3095(5) -0.1583(5) -0.0928(3) 0.1356(19) Uani 1 1 d . . . . .
F8 F -0.3244(5) -0.2241(6) -0.6321(3) 0.163(3) Uani 1 1 d . . . . .
F7 F -0.4003(4) -0.1554(6) -0.5584(3) 0.168(3) Uani 1 1 d . . . . .
F4 F 0.4666(4) -0.1111(6) -0.0985(3) 0.175(3) Uani 1 1 d . . . . .
F3 F 0.3483(6) -0.5735(5) -0.2891(5) 0.192(3) Uani 1 1 d . . . . .
F1 F 0.2634(7) -0.5306(6) -0.2179(5) 0.206(4) Uani 1 1 d . . . . .
F9 F -0.2773(5) -0.0804(6) -0.5909(5) 0.210(4) Uani 1 1 d . . . . .
F2 F 0.3876(7) -0.4379(6) -0.2246(6) 0.286(7) Uani 1 1 d . . . . .
O3 O -0.0325(3) -0.2549(3) -0.3187(2) 0.0565(8) Uani 1 1 d . . . . .
O1 O 0.2596(3) -0.2164(3) -0.4053(2) 0.0547(8) Uani 1 1 d D . . . .
O4 O -0.1117(3) -0.2136(3) -0.4950(2) 0.0566(8) Uani 1 1 d D . . . .
O2 O 0.2024(2) -0.1494(3) -0.2698(2) 0.0559(8) Uani 1 1 d D . . . .
O6 O 0.1670(3) -0.3672(2) -0.3219(2) 0.0557(8) Uani 1 1 d . . . . .
O5 O 0.0635(3) -0.3452(3) -0.5011(2) 0.0557(8) Uani 1 1 d . . . . .
N2 N 0.0045(3) -0.0418(2) -0.3969(2) 0.0429(8) Uani 1 1 d D . . . .
N1 N 0.0712(3) -0.1072(3) -0.5221(2) 0.0425(8) Uani 1 1 d D . . . .
C19 C 0.1065(4) -0.1381(4) -0.5835(3) 0.0522(11) Uani 1 1 d . . . . .
H19 H 0.1455 -0.1996 -0.5762 0.063 Uiso 1 1 calc R U . . .
C17 C -0.0185(3) 0.0183(3) -0.4657(2) 0.0366(8) Uani 1 1 d . . . . .
C16 C -0.0303(4) -0.0082(3) -0.3359(3) 0.0500(11) Uani 1 1 d . . . . .
H16 H -0.0152 -0.0478 -0.2865 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0868(4) -0.0815(4) -0.6570(3) 0.0549(12) Uani 1 1 d . . . . .
H18 H 0.1108 -0.1035 -0.6998 0.066 Uiso 1 1 calc R U . . .
C12 C -0.1373(5) -0.2511(4) -0.3318(4) 0.0593(12) Uani 1 1 d . . . . .
C14 C -0.2045(4) -0.2041(4) -0.4849(4) 0.0594(12) Uani 1 1 d . . . . .
C2 C 0.1156(5) -0.4251(4) -0.5023(4) 0.0611(13) Uani 1 1 d . . . . .
C13 C -0.2244(4) -0.2221(4) -0.4117(4) 0.0665(15) Uani 1 1 d . . . . .
H13 H -0.2988 -0.2149 -0.4148 0.080 Uiso 1 1 calc R U . . .
C4 C 0.2169(5) -0.4385(4) -0.3450(4) 0.0641(14) Uani 1 1 d . . . . .
C1 C 0.0878(6) -0.4746(6) -0.5888(5) 0.093(2) Uani 1 1 d . . . . .
H1A H 0.1009 -0.4271 -0.6274 0.139 Uiso 1 1 calc R U . . .
H1B H 0.0088 -0.4952 -0.6127 0.139 Uiso 1 1 calc R U . . .
H1C H 0.1359 -0.5331 -0.5816 0.139 Uiso 1 1 calc R U . . .
C3 C 0.1978(5) -0.4702(4) -0.4270(4) 0.0732(16) Uani 1 1 d . . . . .
H3 H 0.2410 -0.5242 -0.4336 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3601(4) -0.2054(5) -0.3518(4) 0.0654(14) Uani 1 1 d . . . . .
C9 C 0.3103(4) -0.1474(4) -0.2331(3) 0.0613(13) Uani 1 1 d . . . . .
C11 C -0.1699(6) -0.2786(6) -0.2573(5) 0.097(3) Uani 1 1 d . . . . .
H11A H -0.1185 -0.2458 -0.2052 0.146 Uiso 1 1 calc R U . . .
H11B H -0.1650 -0.3510 -0.2491 0.146 Uiso 1 1 calc R U . . .
H11C H -0.2471 -0.2566 -0.2701 0.146 Uiso 1 1 calc R U . . .
C8 C 0.3902(4) -0.1735(5) -0.2658(4) 0.0742(16) Uani 1 1 d . . . . .
H8 H 0.4676 -0.1699 -0.2293 0.089 Uiso 1 1 calc R U . . .
C15 C -0.3036(5) -0.1653(7) -0.5654(5) 0.088(2) Uani 1 1 d . . . . .
C5 C 0.3074(8) -0.4919(6) -0.2677(6) 0.101(2) Uani 1 1 d . . . . .
C6 C 0.4553(6) -0.2262(8) -0.3830(6) 0.126(4) Uani 1 1 d . . . . .
H6A H 0.4556 -0.1739 -0.4228 0.190 Uiso 1 1 calc R U . . .
H6B H 0.4425 -0.2910 -0.4118 0.190 Uiso 1 1 calc R U . . .
H6C H 0.5279 -0.2270 -0.3340 0.190 Uiso 1 1 calc R U . . .
C10 C 0.3549(5) -0.1082(8) -0.1400(5) 0.097(2) Uani 1 1 d . . . . .


_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 O2 2.295(3) . ?
Gd1 O6 2.296(3) . ?
Gd1 O5 2.313(3) . ?
Gd1 O3 2.332(3) . ?
Gd1 O1 2.336(3) . ?
Gd1 O4 2.339(3) . ?
Gd1 N1 2.557(3) . ?
Gd1 N2 2.575(3) . ?
F6 C10 1.325(10) . ?
F5 C10 1.324(9) . ?
F8 C15 1.296(9) . ?
F7 C15 1.286(7) . ?
F4 C10 1.308(8) . ?
F3 C5 1.303(9) . ?
F1 C5 1.278(9) . ?
F9 C15 1.286(10) . ?
F2 C5 1.216(11) . ?
O3 C12 1.261(6) . ?
O1 C7 1.243(6) . ?
O4 C14 1.261(6) . ?
O2 C9 1.259(6) . ?
O6 C4 1.274(6) . ?
O5 C2 1.246(6) . ?
N2 C17 1.330(5) . ?
N2 C16 1.339(5) . ?
N1 C17 1.322(5) 3_554 ?
N1 C19 1.338(5) . ?
C19 C18 1.373(6) . ?
C19 H19 0.9300 . ?
C17 N1 1.322(5) 3_554 ?
C17 C17 1.483(7) 3_554 ?
C16 C18 1.361(7) 3_554 ?
C16 H16 0.9300 . ?
C18 C16 1.361(7) 3_554 ?
C18 H18 0.9300 . ?
C12 C13 1.408(8) . ?
C12 C11 1.507(8) . ?
C14 C13 1.367(8) . ?
C14 C15 1.521(8) . ?
C2 C3 1.409(8) . ?
C2 C1 1.496(8) . ?
C13 H13 0.9300 . ?
C4 C3 1.362(8) . ?
C4 C5 1.518(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C7 C8 1.400(8) . ?
C7 C6 1.519(9) . ?
C9 C8 1.375(7) . ?
C9 C10 1.522(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O6 80.78(12) . . ?
O2 Gd1 O5 145.00(11) . . ?
O6 Gd1 O5 73.96(12) . . ?
O2 Gd1 O3 83.79(12) . . ?
O6 Gd1 O3 79.19(11) . . ?
O5 Gd1 O3 114.03(12) . . ?
O2 Gd1 O1 73.96(11) . . ?
O6 Gd1 O1 78.39(11) . . ?
O5 Gd1 O1 77.48(11) . . ?
O3 Gd1 O1 150.54(12) . . ?
O2 Gd1 O4 139.39(11) . . ?
O6 Gd1 O4 124.67(12) . . ?
O5 Gd1 O4 75.60(12) . . ?
O3 Gd1 O4 72.70(12) . . ?
O1 Gd1 O4 136.45(12) . . ?
O2 Gd1 N1 107.55(12) . . ?
O6 Gd1 N1 142.84(11) . . ?
O5 Gd1 N1 80.57(12) . . ?
O3 Gd1 N1 136.81(11) . . ?
O1 Gd1 N1 69.90(11) . . ?
O4 Gd1 N1 72.39(12) . . ?
O2 Gd1 N2 73.79(11) . . ?
O6 Gd1 N2 149.43(11) . . ?
O5 Gd1 N2 136.08(11) . . ?
O3 Gd1 N2 81.42(11) . . ?
O1 Gd1 N2 109.70(11) . . ?
O4 Gd1 N2 70.36(11) . . ?
N1 Gd1 N2 63.37(10) . . ?
C12 O3 Gd1 137.4(3) . . ?
C7 O1 Gd1 135.0(3) . . ?
C14 O4 Gd1 132.9(3) . . ?
C9 O2 Gd1 131.7(3) . . ?
C4 O6 Gd1 128.9(3) . . ?
C2 O5 Gd1 134.8(3) . . ?
C17 N2 C16 116.1(4) . . ?
C17 N2 Gd1 120.2(3) . . ?
C16 N2 Gd1 122.9(3) . . ?
C17 N1 C19 117.0(3) 3_554 . ?
C17 N1 Gd1 120.7(2) 3_554 . ?
C19 N1 Gd1 121.9(3) . . ?
N1 C19 C18 121.8(4) . . ?
N1 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N1 C17 N2 125.6(3) 3_554 . ?
N1 C17 C17 117.7(4) 3_554 3_554 ?
N2 C17 C17 116.8(4) . 3_554 ?
N2 C16 C18 122.8(4) . 3_554 ?
N2 C16 H16 118.6 . . ?
C18 C16 H16 118.6 3_554 . ?
C16 C18 C19 116.8(4) 3_554 . ?
C16 C18 H18 121.6 3_554 . ?
C19 C18 H18 121.6 . . ?
O3 C12 C13 123.6(5) . . ?
O3 C12 C11 117.6(5) . . ?
C13 C12 C11 118.8(5) . . ?
O4 C14 C13 128.2(5) . . ?
O4 C14 C15 113.7(5) . . ?
C13 C14 C15 118.0(5) . . ?
O5 C2 C3 123.4(5) . . ?
O5 C2 C1 117.3(6) . . ?
C3 C2 C1 119.3(6) . . ?
C14 C13 C12 122.9(5) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
O6 C4 C3 128.3(5) . . ?
O6 C4 C5 112.4(6) . . ?
C3 C4 C5 119.3(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 C2 123.1(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
O1 C7 C8 124.0(5) . . ?
O1 C7 C6 117.4(5) . . ?
C8 C7 C6 118.6(5) . . ?
O2 C9 C8 129.1(5) . . ?
O2 C9 C10 113.5(5) . . ?
C8 C9 C10 117.4(5) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
F9 C15 F7 109.0(8) . . ?
F9 C15 F8 102.9(8) . . ?
F7 C15 F8 105.3(6) . . ?
F9 C15 C14 110.7(6) . . ?
F7 C15 C14 115.9(6) . . ?
F8 C15 C14 112.1(6) . . ?
F2 C5 F1 109.0(10) . . ?
F2 C5 F3 108.2(9) . . ?
F1 C5 F3 100.2(7) . . ?
F2 C5 C4 114.0(7) . . ?
F1 C5 C4 111.2(7) . . ?
F3 C5 C4 113.2(8) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F4 C10 F5 107.8(7) . . ?
F4 C10 F6 108.0(7) . . ?
F5 C10 F6 103.3(6) . . ?
F4 C10 C9 114.7(6) . . ?
F5 C10 C9 111.7(7) . . ?
F6 C10 C9 110.6(6) . . ?

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
C17 N1 C19 C18 -1.5(7) 3_554 . . . ?
Gd1 N1 C19 C18 170.5(4) . . . . ?
C16 N2 C17 N1 0.6(6) . . . 3_554 ?
Gd1 N2 C17 N1 170.7(3) . . . 3_554 ?
C16 N2 C17 C17 -179.5(4) . . . 3_554 ?
Gd1 N2 C17 C17 -9.3(6) . . . 3_554 ?
C17 N2 C16 C18 0.5(7) . . . 3_554 ?
Gd1 N2 C16 C18 -169.4(4) . . . 3_554 ?
N1 C19 C18 C16 0.6(7) . . . 3_554 ?
Gd1 O3 C12 C13 0.5(9) . . . . ?
Gd1 O3 C12 C11 -179.2(4) . . . . ?
Gd1 O4 C14 C13 -18.4(8) . . . . ?
Gd1 O4 C14 C15 160.1(4) . . . . ?
Gd1 O5 C2 C3 9.4(7) . . . . ?
Gd1 O5 C2 C1 -170.8(4) . . . . ?
O4 C14 C13 C12 3.2(10) . . . . ?
C15 C14 C13 C12 -175.3(6) . . . . ?
O3 C12 C13 C14 5.9(9) . . . . ?
C11 C12 C13 C14 -174.4(6) . . . . ?
Gd1 O6 C4 C3 -27.0(8) . . . . ?
Gd1 O6 C4 C5 153.6(5) . . . . ?
O6 C4 C3 C2 0.6(10) . . . . ?
C5 C4 C3 C2 180.0(6) . . . . ?
O5 C2 C3 C4 9.0(9) . . . . ?
C1 C2 C3 C4 -170.7(5) . . . . ?
Gd1 O1 C7 C8 -13.0(10) . . . . ?
Gd1 O1 C7 C6 168.2(5) . . . . ?
Gd1 O2 C9 C8 13.4(9) . . . . ?
Gd1 O2 C9 C10 -167.8(5) . . . . ?
O2 C9 C8 C7 2.2(11) . . . . ?
C10 C9 C8 C7 -176.6(7) . . . . ?
O1 C7 C8 C9 -2.5(11) . . . . ?
C6 C7 C8 C9 176.2(7) . . . . ?
O4 C14 C15 F9 -55.9(9) . . . . ?
C13 C14 C15 F9 122.8(8) . . . . ?
O4 C14 C15 F7 179.3(7) . . . . ?
C13 C14 C15 F7 -2.0(10) . . . . ?
O4 C14 C15 F8 58.4(9) . . . . ?
C13 C14 C15 F8 -123.0(7) . . . . ?
O6 C4 C5 F2 -64.4(11) . . . . ?
C3 C4 C5 F2 116.1(10) . . . . ?
O6 C4 C5 F1 59.3(10) . . . . ?
C3 C4 C5 F1 -120.2(8) . . . . ?
O6 C4 C5 F3 171.2(7) . . . . ?
C3 C4 C5 F3 -8.3(11) . . . . ?
O2 C9 C10 F4 176.0(7) . . . . ?
C8 C9 C10 F4 -5.0(11) . . . . ?
O2 C9 C10 F5 53.0(9) . . . . ?
C8 C9 C10 F5 -128.1(7) . . . . ?
O2 C9 C10 F6 -61.5(8) . . . . ?
C8 C9 C10 F6 117.4(7) . . . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_mo_151121e_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2010024'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H46 Dy F9 N2 O6'
_chemical_formula_weight         1092.38

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7153(6)
_cell_length_b                   17.6221(6)
_cell_length_c                   18.7216(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9770(10)
_cell_angle_gamma                90.00
_cell_volume                     4958.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11379
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            91042
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8712
_reflns_number_gt                7656
_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)+(0.0300P)²+12.2320P] 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         8712
_refine_ls_number_parameters     608
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_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 0.679072(9) 0.587474(8) 0.696688(7) 0.02369(6) Uani 1 1 d . . .
O1 O 0.73424(15) 0.66127(13) 0.80095(12) 0.0316(5) Uani 1 1 d . . .
F2 F 0.45932(16) 0.55996(18) 0.84595(17) 0.0757(8) Uani 1 1 d . . .
F3 F 0.5540(2) 0.54467(19) 0.95064(14) 0.0817(10) Uani 1 1 d . . .
F4 F 0.5385(2) 0.46066(14) 0.86536(18) 0.0750(8) Uani 1 1 d . . .
O5 O 0.53999(14) 0.64592(12) 0.64616(12) 0.0309(5) Uani 1 1 d . . .
O6 O 0.70227(14) 0.71086(12) 0.65656(12) 0.0303(5) Uani 1 1 d . . .
F7 F 0.40155(14) 0.79728(12) 0.66032(13) 0.0504(6) Uani 1 1 d . . .
F8 F 0.36840(15) 0.70188(18) 0.58781(18) 0.0861(11) Uani 1 1 d . . .
F9 F 0.4066(2) 0.68664(16) 0.7061(2) 0.0847(10) Uani 1 1 d . . .
O10 O 0.82510(14) 0.59085(13) 0.69567(12) 0.0326(5) Uani 1 1 d . . .
O11 O 0.75776(14) 0.49674(13) 0.78278(12) 0.0318(5) Uani 1 1 d . . .
F12 F 0.9922(2) 0.5987(3) 0.6753(2) 0.1066(13) Uani 1 1 d . . .
F13 F 1.05005(16) 0.6110(2) 0.79273(17) 0.0933(12) Uani 1 1 d . . .
F14 F 0.96261(18) 0.69371(18) 0.7300(2) 0.0926(11) Uani 1 1 d . . .
O2 O 0.59391(15) 0.56218(13) 0.77806(12) 0.0330(5) Uani 1 1 d . . .
N1 N 0.60702(18) 0.46481(15) 0.64299(14) 0.0298(6) Uani 1 1 d . . .
N2 N 0.66931(17) 0.56285(15) 0.56191(14) 0.0280(6) Uani 1 1 d . . .
C6 C 0.5929(2) 0.44665(17) 0.57016(17) 0.0267(6) Uani 1 1 d . . .
C7 C 0.5517(2) 0.37935(18) 0.54057(18) 0.0323(7) Uani 1 1 d . . .
H7 H 0.5419 0.3686 0.4891 0.039 Uiso 1 1 calc R . .
C8 C 0.5247(3) 0.32778(19) 0.5852(2) 0.0389(8) Uani 1 1 d . . .
C9 C 0.4803(3) 0.2540(2) 0.5546(2) 0.0580(12) Uani 1 1 d . . .
H9A H 0.5254 0.2141 0.5613 0.087 Uiso 1 1 calc R . .
H9B H 0.4493 0.2599 0.5013 0.087 Uiso 1 1 calc R . .
H9C H 0.4374 0.2400 0.5812 0.087 Uiso 1 1 calc R . .
C10 C 0.5398(3) 0.3464(2) 0.6598(2) 0.0451(9) Uani 1 1 d . . .
H10 H 0.5225 0.3126 0.6926 0.054 Uiso 1 1 calc R . .
C11 C 0.5803(3) 0.4146(2) 0.68583(19) 0.0409(9) Uani 1 1 d . . .
H11 H 0.5898 0.4267 0.7370 0.049 Uiso 1 1 calc R . .
C12 C 0.6268(2) 0.50157(17) 0.52492(17) 0.0263(6) Uani 1 1 d . . .
C13 C 0.6174(2) 0.48978(19) 0.44973(17) 0.0324(7) Uani 1 1 d . . .
H13 H 0.5858 0.4467 0.4251 0.039 Uiso 1 1 calc R . .
C14 C 0.6540(2) 0.5407(2) 0.41029(19) 0.0387(8) Uani 1 1 d . . .
C15 C 0.6996(3) 0.6025(2) 0.4494(2) 0.0422(9) Uani 1 1 d . . .
H15 H 0.7267 0.6384 0.4250 0.051 Uiso 1 1 calc R . .
C16 C 0.7052(2) 0.6115(2) 0.52374(19) 0.0367(8) Uani 1 1 d . . .
H16 H 0.7362 0.6544 0.5494 0.044 Uiso 1 1 calc R . .
C17 C 0.6466(3) 0.5283(3) 0.3288(2) 0.0593(12) Uani 1 1 d . . .
H17A H 0.6458 0.5775 0.3042 0.089 Uiso 1 1 calc R . .
H17B H 0.5914 0.5008 0.3048 0.089 Uiso 1 1 calc R . .
H17C H 0.6976 0.4986 0.3247 0.089 Uiso 1 1 calc R . .
C18 C 0.6094(2) 0.57386(18) 0.84671(18) 0.0309(7) Uani 1 1 d . . .
C19 C 0.6760(2) 0.61624(19) 0.89450(18) 0.0326(7) Uani 1 1 d . . .
H19 H 0.6812 0.6162 0.9464 0.039 Uiso 1 1 calc R . .
C20 C 0.7362(2) 0.65944(17) 0.86876(17) 0.0275(7) Uani 1 1 d . . .
C21 C 0.8057(2) 0.70780(18) 0.92047(17) 0.0296(7) Uani 1 1 d . . .
C22 C 0.8217(2) 0.7074(2) 0.99750(19) 0.0404(8) Uani 1 1 d . . .
H22 H 0.7887 0.6747 1.0198 0.048 Uiso 1 1 calc R . .
C23 C 0.8864(3) 0.7549(3) 1.0418(2) 0.0513(10) Uani 1 1 d . . .
H23 H 0.8972 0.7545 1.0944 0.062 Uiso 1 1 calc R . .
C24 C 0.9350(3) 0.8025(3) 1.0105(2) 0.0544(11) Uani 1 1 d . . .
H24 H 0.9791 0.8347 1.0413 0.065 Uiso 1 1 calc R . .
C25 C 0.9192(3) 0.8033(2) 0.9343(2) 0.0522(10) Uani 1 1 d . . .
H25 H 0.9520 0.8365 0.9123 0.063 Uiso 1 1 calc R . .
C26 C 0.8553(2) 0.7557(2) 0.88951(19) 0.0403(8) Uani 1 1 d . . .
H26 H 0.8455 0.7559 0.8370 0.048 Uiso 1 1 calc R . .
C27 C 0.5410(3) 0.5345(2) 0.8788(2) 0.0429(9) Uani 1 1 d . . .
C28 C 0.5204(2) 0.71488(19) 0.65278(17) 0.0301(7) Uani 1 1 d . . .
C29 C 0.5739(2) 0.77810(18) 0.65933(18) 0.0322(7) Uani 1 1 d . . .
H29 H 0.5505 0.8264 0.6659 0.039 Uiso 1 1 calc R . .
C30 C 0.6630(2) 0.77305(18) 0.65649(16) 0.0282(7) Uani 1 1 d . . .
C31 C 0.7139(2) 0.84336(18) 0.65191(18) 0.0318(7) Uani 1 1 d . . .
C32 C 0.6715(3) 0.9089(2) 0.6172(2) 0.0467(9) Uani 1 1 d . . .
H32 H 0.6084 0.9106 0.5986 0.056 Uiso 1 1 calc R . .
C33 C 0.7213(3) 0.9711(2) 0.6098(3) 0.0682(13) Uani 1 1 d . . .
H33 H 0.6923 1.0152 0.5850 0.082 Uiso 1 1 calc R . .
C34 C 0.8120(4) 0.9702(3) 0.6379(3) 0.0700(14) Uani 1 1 d . . .
H34 H 0.8455 1.0135 0.6324 0.084 Uiso 1 1 calc R . .
C35 C 0.8556(3) 0.9061(3) 0.6746(3) 0.0612(12) Uani 1 1 d . . .
H35 H 0.9184 0.9061 0.6956 0.073 Uiso 1 1 calc R . .
C36 C 0.8062(3) 0.8421(2) 0.6802(2) 0.0416(8) Uani 1 1 d . . .
H36 H 0.8355 0.7975 0.7033 0.050 Uiso 1 1 calc R . .
C37 C 0.4238(2) 0.7260(2) 0.6514(2) 0.0430(9) Uani 1 1 d . . .
C38 C 0.8954(2) 0.5790(2) 0.74830(18) 0.0343(8) Uani 1 1 d . . .
C39 C 0.9069(2) 0.5352(2) 0.81122(19) 0.0378(8) Uani 1 1 d . . .
H39 H 0.9641 0.5330 0.8466 0.045 Uiso 1 1 calc R . .
C40 C 0.8364(2) 0.49311(19) 0.82530(18) 0.0311(7) Uani 1 1 d . . .
C41 C 0.8535(2) 0.44312(19) 0.89238(18) 0.0341(7) Uani 1 1 d . . .
C42 C 0.7811(3) 0.4139(2) 0.9112(2) 0.0484(10) Uani 1 1 d . . .
H42 H 0.7225 0.4250 0.8810 0.058 Uiso 1 1 calc R . .
C43 C 0.7938(3) 0.3685(3) 0.9740(2) 0.0599(12) Uani 1 1 d . . .
H43 H 0.7440 0.3491 0.9872 0.072 Uiso 1 1 calc R . .
C44 C 0.8799(3) 0.3514(2) 1.0177(2) 0.0553(11) Uani 1 1 d . . .
H44 H 0.8889 0.3201 1.0606 0.066 Uiso 1 1 calc R . .
C45 C 0.9516(3) 0.3796(2) 0.9989(2) 0.0520(10) Uani 1 1 d . . .
H45 H 1.0102 0.3676 1.0285 0.062 Uiso 1 1 calc R . .
C46 C 0.9393(3) 0.4256(2) 0.9369(2) 0.0433(9) Uani 1 1 d . . .
H46 H 0.9894 0.4453 0.9245 0.052 Uiso 1 1 calc R . .
C47 C 0.9764(2) 0.6194(3) 0.7374(2) 0.0541(11) Uani 1 1 d . . .
C1 C 1.1426(7) 0.8831(6) 0.8722(6) 0.147(4) Uani 1 1 d . . .
H1A H 1.1630 0.9300 0.8531 0.176 Uiso 1 1 calc R . .
H1B H 1.0780 0.8780 0.8473 0.176 Uiso 1 1 calc R . .
C2 C 1.1563(5) 0.8923(6) 0.9534(7) 0.162(4) Uani 1 1 d . . .
H2A H 1.2213 0.8947 0.9775 0.194 Uiso 1 1 calc R . .
H2B H 1.1349 0.8452 0.9712 0.194 Uiso 1 1 calc R . .
C4 C 1.1693(7) 0.8027(6) 0.7742(7) 0.149(4) Uani 1 1 d . . .
H4A H 1.1858 0.8482 0.7503 0.179 Uiso 1 1 calc R . .
H4B H 1.1040 0.7962 0.7543 0.179 Uiso 1 1 calc R . .
C3 C 1.1152(7) 0.9580(6) 0.9834(7) 0.168(4) Uani 1 1 d U . .
H3A H 1.0507 0.9578 0.9604 0.252 Uiso 1 1 calc R . .
H3B H 1.1401 1.0058 0.9716 0.252 Uiso 1 1 calc R . .
H3C H 1.1284 0.9530 1.0377 0.252 Uiso 1 1 calc R . .
C5 C 1.1905(7) 0.8150(7) 0.8496(7) 0.149(4) Uani 1 1 d . . .
H5A H 1.2555 0.8231 0.8692 0.179 Uiso 1 1 calc R . .
H5B H 1.1759 0.7687 0.8736 0.179 Uiso 1 1 calc R . .
C48 C 1.2138(6) 0.7349(7) 0.7528(7) 0.153(4) Uani 1 1 d U . .
H48A H 1.2787 0.7441 0.7666 0.184 Uiso 1 1 calc R . .
H48B H 1.2036 0.6903 0.7814 0.184 Uiso 1 1 calc R . .
C49 C 1.1821(8) 0.7181(8) 0.6748(7) 0.198(5) Uani 1 1 d U . .
H49A H 1.1990 0.7591 0.6463 0.297 Uiso 1 1 calc R . .
H49B H 1.1172 0.7132 0.6598 0.297 Uiso 1 1 calc R . .
H49C H 1.2085 0.6703 0.6648 0.297 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 O1 2.294(2) . ?
Dy1 O10 2.301(2) . ?
Dy1 O2 2.345(2) . ?
Dy1 O11 2.349(2) . ?
Dy1 O5 2.351(2) . ?
Dy1 O6 2.363(2) . ?
Dy1 N1 2.510(3) . ?
Dy1 N2 2.521(3) . ?
O1 C20 1.261(4) . ?
F2 C27 1.330(5) . ?
F3 C27 1.312(4) . ?
F4 C27 1.323(4) . ?
O5 C28 1.268(4) . ?
O6 C30 1.258(4) . ?
F7 C37 1.327(4) . ?
F8 C37 1.324(4) . ?
F9 C37 1.328(5) . ?
O10 C38 1.265(4) . ?
O11 C40 1.261(4) . ?
F12 C47 1.309(6) . ?
F13 C47 1.317(4) . ?
F14 C47 1.327(6) . ?
O2 C18 1.253(4) . ?
N1 C11 1.341(4) . ?
N1 C6 1.354(4) . ?
N2 C16 1.341(4) . ?
N2 C12 1.349(4) . ?
C6 C7 1.387(4) . ?
C6 C12 1.484(4) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 C10 1.385(5) . ?
C8 C9 1.508(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 C17 1.511(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.380(5) . ?
C18 C27 1.541(5) . ?
C19 C20 1.405(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.496(4) . ?
C21 C26 1.386(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.379(5) . ?
C28 C37 1.523(5) . ?
C29 C30 1.419(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.491(5) . ?
C31 C36 1.391(5) . ?
C31 C32 1.395(5) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.376(5) . ?
C38 C47 1.524(5) . ?
C39 C40 1.420(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.493(4) . ?
C41 C42 1.386(5) . ?
C41 C46 1.397(5) . ?
C42 C43 1.388(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C1 C2 1.479(14) . ?
C1 C5 1.541(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.511(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C5 1.369(12) . ?
C4 C48 1.497(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C48 C49 1.429(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

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 Dy1 O10 82.09(8) . . ?
O1 Dy1 O2 72.58(8) . . ?
O10 Dy1 O2 140.33(8) . . ?
O1 Dy1 O11 79.03(8) . . ?
O10 Dy1 O11 72.35(8) . . ?
O2 Dy1 O11 73.20(8) . . ?
O1 Dy1 O5 99.79(8) . . ?
O10 Dy1 O5 142.91(8) . . ?
O2 Dy1 O5 72.83(8) . . ?
O11 Dy1 O5 144.64(8) . . ?
O1 Dy1 O6 72.18(8) . . ?
O10 Dy1 O6 74.15(8) . . ?
O2 Dy1 O6 123.48(8) . . ?
O11 Dy1 O6 138.17(7) . . ?
O5 Dy1 O6 71.37(8) . . ?
O1 Dy1 N1 147.46(8) . . ?
O10 Dy1 N1 110.69(9) . . ?
O2 Dy1 N1 79.64(8) . . ?
O11 Dy1 N1 76.95(8) . . ?
O5 Dy1 N1 87.62(8) . . ?
O6 Dy1 N1 139.33(8) . . ?
O1 Dy1 N2 147.85(8) . . ?
O10 Dy1 N2 76.44(8) . . ?
O2 Dy1 N2 137.57(8) . . ?
O11 Dy1 N2 115.82(8) . . ?
O5 Dy1 N2 83.97(8) . . ?
O6 Dy1 N2 79.05(8) . . ?
N1 Dy1 N2 64.04(8) . . ?
C20 O1 Dy1 137.2(2) . . ?
C28 O5 Dy1 127.2(2) . . ?
C30 O6 Dy1 132.9(2) . . ?
C38 O10 Dy1 129.5(2) . . ?
C40 O11 Dy1 133.6(2) . . ?
C18 O2 Dy1 131.1(2) . . ?
C11 N1 C6 117.3(3) . . ?
C11 N1 Dy1 120.8(2) . . ?
C6 N1 Dy1 121.9(2) . . ?
C16 N2 C12 117.4(3) . . ?
C16 N2 Dy1 120.8(2) . . ?
C12 N2 Dy1 121.9(2) . . ?
N1 C6 C7 121.6(3) . . ?
N1 C6 C12 116.1(3) . . ?
C7 C6 C12 122.2(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C10 117.5(3) . . ?
C7 C8 C9 121.7(3) . . ?
C10 C8 C9 120.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C8 C10 H10 120.4 . . ?
N1 C11 C10 123.8(3) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N2 C12 C13 122.1(3) . . ?
N2 C12 C6 115.8(3) . . ?
C13 C12 C6 122.1(3) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C17 121.4(3) . . ?
C13 C14 C17 121.4(3) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C15 123.5(3) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 C19 129.6(3) . . ?
O2 C18 C27 112.2(3) . . ?
C19 C18 C27 118.2(3) . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
O1 C20 C19 122.5(3) . . ?
O1 C20 C21 115.8(3) . . ?
C19 C20 C21 121.6(3) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 C20 118.0(3) . . ?
C22 C21 C20 123.1(3) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
F3 C27 F4 108.5(3) . . ?
F3 C27 F2 105.6(3) . . ?
F4 C27 F2 105.8(3) . . ?
F3 C27 C18 114.9(3) . . ?
F4 C27 C18 110.7(3) . . ?
F2 C27 C18 110.9(3) . . ?
O5 C28 C29 128.6(3) . . ?
O5 C28 C37 113.0(3) . . ?
C29 C28 C37 118.4(3) . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
O6 C30 C29 123.0(3) . . ?
O6 C30 C31 116.9(3) . . ?
C29 C30 C31 120.1(3) . . ?
C36 C31 C32 119.5(3) . . ?
C36 C31 C30 118.9(3) . . ?
C32 C31 C30 121.6(3) . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
F8 C37 F7 106.8(3) . . ?
F8 C37 F9 107.3(4) . . ?
F7 C37 F9 106.1(3) . . ?
F8 C37 C28 111.4(3) . . ?
F7 C37 C28 114.7(3) . . ?
F9 C37 C28 110.3(3) . . ?
O10 C38 C39 128.8(3) . . ?
O10 C38 C47 113.1(3) . . ?
C39 C38 C47 118.1(3) . . ?
C38 C39 C40 122.5(3) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
O11 C40 C39 122.0(3) . . ?
O11 C40 C41 117.6(3) . . ?
C39 C40 C41 120.4(3) . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 C40 118.3(3) . . ?
C46 C41 C40 122.6(3) . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.1(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
F12 C47 F13 108.4(4) . . ?
F12 C47 F14 104.5(4) . . ?
F13 C47 F14 105.8(4) . . ?
F12 C47 C38 111.7(4) . . ?
F13 C47 C38 114.7(3) . . ?
F14 C47 C38 111.0(3) . . ?
C2 C1 C5 115.5(10) . . ?
C2 C1 H1A 108.4 . . ?
C5 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C5 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 121.0(11) . . ?
C1 C2 H2A 107.1 . . ?
C3 C2 H2A 107.1 . . ?
C1 C2 H2B 107.1 . . ?
C3 C2 H2B 107.1 . . ?
H2A C2 H2B 106.8 . . ?
C5 C4 C48 114.2(11) . . ?
C5 C4 H4A 108.7 . . ?
C48 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C48 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 C1 114.5(11) . . ?
C4 C5 H5A 108.6 . . ?
C1 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C49 C48 C4 112.9(11) . . ?
C49 C48 H48A 109.0 . . ?
C4 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
C4 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Dy1 O1 C20 -124.2(3) . . . . ?
O2 Dy1 O1 C20 24.9(3) . . . . ?
O11 Dy1 O1 C20 -50.8(3) . . . . ?
O5 Dy1 O1 C20 93.3(3) . . . . ?
O6 Dy1 O1 C20 160.0(3) . . . . ?
N1 Dy1 O1 C20 -7.8(4) . . . . ?
N2 Dy1 O1 C20 -172.5(3) . . . . ?
O1 Dy1 O5 C28 29.1(3) . . . . ?
O10 Dy1 O5 C28 -60.7(3) . . . . ?
O2 Dy1 O5 C28 97.3(3) . . . . ?
O11 Dy1 O5 C28 113.9(3) . . . . ?
O6 Dy1 O5 C28 -38.2(2) . . . . ?
N1 Dy1 O5 C28 177.2(3) . . . . ?
N2 Dy1 O5 C28 -118.7(3) . . . . ?
O1 Dy1 O6 C30 -71.5(3) . . . . ?
O10 Dy1 O6 C30 -158.1(3) . . . . ?
O2 Dy1 O6 C30 -17.6(3) . . . . ?
O11 Dy1 O6 C30 -120.3(3) . . . . ?
O5 Dy1 O6 C30 35.8(3) . . . . ?
N1 Dy1 O6 C30 98.4(3) . . . . ?
N2 Dy1 O6 C30 123.0(3) . . . . ?
O1 Dy1 O10 C38 48.3(3) . . . . ?
O2 Dy1 O10 C38 -1.8(3) . . . . ?
O11 Dy1 O10 C38 -32.6(3) . . . . ?
O5 Dy1 O10 C38 144.1(3) . . . . ?
O6 Dy1 O10 C38 121.9(3) . . . . ?
N1 Dy1 O10 C38 -100.7(3) . . . . ?
N2 Dy1 O10 C38 -155.8(3) . . . . ?
O1 Dy1 O11 C40 -52.3(3) . . . . ?
O10 Dy1 O11 C40 32.8(3) . . . . ?
O2 Dy1 O11 C40 -127.3(3) . . . . ?
O5 Dy1 O11 C40 -143.8(3) . . . . ?
O6 Dy1 O11 C40 -5.5(3) . . . . ?
N1 Dy1 O11 C40 149.8(3) . . . . ?
N2 Dy1 O11 C40 97.5(3) . . . . ?
O1 Dy1 O2 C18 -18.7(3) . . . . ?
O10 Dy1 O2 C18 34.1(3) . . . . ?
O11 Dy1 O2 C18 64.8(3) . . . . ?
O5 Dy1 O2 C18 -125.2(3) . . . . ?
O6 Dy1 O2 C18 -72.4(3) . . . . ?
N1 Dy1 O2 C18 144.1(3) . . . . ?
N2 Dy1 O2 C18 174.9(3) . . . . ?
O1 Dy1 N1 C11 5.5(4) . . . . ?
O10 Dy1 N1 C11 114.1(3) . . . . ?
O2 Dy1 N1 C11 -26.0(3) . . . . ?
O11 Dy1 N1 C11 48.9(3) . . . . ?
O5 Dy1 N1 C11 -99.0(3) . . . . ?
O6 Dy1 N1 C11 -156.4(2) . . . . ?
N2 Dy1 N1 C11 176.5(3) . . . . ?
O1 Dy1 N1 C6 -174.9(2) . . . . ?
O10 Dy1 N1 C6 -66.4(2) . . . . ?
O2 Dy1 N1 C6 153.5(2) . . . . ?
O11 Dy1 N1 C6 -131.5(2) . . . . ?
O5 Dy1 N1 C6 80.5(2) . . . . ?
O6 Dy1 N1 C6 23.1(3) . . . . ?
N2 Dy1 N1 C6 -3.9(2) . . . . ?
O1 Dy1 N2 C16 -5.7(3) . . . . ?
O10 Dy1 N2 C16 -55.2(3) . . . . ?
O2 Dy1 N2 C16 149.3(2) . . . . ?
O11 Dy1 N2 C16 -117.6(3) . . . . ?
O5 Dy1 N2 C16 93.1(3) . . . . ?
O6 Dy1 N2 C16 20.9(2) . . . . ?
N1 Dy1 N2 C16 -176.6(3) . . . . ?
O1 Dy1 N2 C12 175.5(2) . . . . ?
O10 Dy1 N2 C12 126.0(2) . . . . ?
O2 Dy1 N2 C12 -29.5(3) . . . . ?
O11 Dy1 N2 C12 63.6(2) . . . . ?
O5 Dy1 N2 C12 -85.7(2) . . . . ?
O6 Dy1 N2 C12 -157.9(2) . . . . ?
N1 Dy1 N2 C12 4.5(2) . . . . ?
C11 N1 C6 C7 0.7(5) . . . . ?
Dy1 N1 C6 C7 -178.9(2) . . . . ?
C11 N1 C6 C12 -177.3(3) . . . . ?
Dy1 N1 C6 C12 3.2(4) . . . . ?
N1 C6 C7 C8 -1.0(5) . . . . ?
C12 C6 C7 C8 176.9(3) . . . . ?
C6 C7 C8 C10 0.5(5) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C7 C8 C10 C11 0.2(6) . . . . ?
C9 C8 C10 C11 -179.8(4) . . . . ?
C6 N1 C11 C10 0.0(6) . . . . ?
Dy1 N1 C11 C10 179.6(3) . . . . ?
C8 C10 C11 N1 -0.5(6) . . . . ?
C16 N2 C12 C13 -2.2(5) . . . . ?
Dy1 N2 C12 C13 176.7(2) . . . . ?
C16 N2 C12 C6 176.3(3) . . . . ?
Dy1 N2 C12 C6 -4.8(4) . . . . ?
N1 C6 C12 N2 1.1(4) . . . . ?
C7 C6 C12 N2 -176.9(3) . . . . ?
N1 C6 C12 C13 179.6(3) . . . . ?
C7 C6 C12 C13 1.6(5) . . . . ?
N2 C12 C13 C14 1.6(5) . . . . ?
C6 C12 C13 C14 -176.8(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C12 C13 C14 C17 178.6(4) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C17 C14 C15 C16 -179.6(4) . . . . ?
C12 N2 C16 C15 1.1(5) . . . . ?
Dy1 N2 C16 C15 -177.8(3) . . . . ?
C14 C15 C16 N2 0.6(6) . . . . ?
Dy1 O2 C18 C19 11.4(5) . . . . ?
Dy1 O2 C18 C27 -169.6(2) . . . . ?
O2 C18 C19 C20 4.8(6) . . . . ?
C27 C18 C19 C20 -174.2(3) . . . . ?
Dy1 O1 C20 C19 -20.8(5) . . . . ?
Dy1 O1 C20 C21 160.6(2) . . . . ?
C18 C19 C20 O1 -1.2(5) . . . . ?
C18 C19 C20 C21 177.3(3) . . . . ?
O1 C20 C21 C26 6.3(4) . . . . ?
C19 C20 C21 C26 -172.3(3) . . . . ?
O1 C20 C21 C22 -174.4(3) . . . . ?
C19 C20 C21 C22 7.0(5) . . . . ?
C26 C21 C22 C23 0.4(6) . . . . ?
C20 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
C20 C21 C26 C25 178.4(4) . . . . ?
C24 C25 C26 C21 1.1(7) . . . . ?
O2 C18 C27 F3 179.9(3) . . . . ?
C19 C18 C27 F3 -0.9(5) . . . . ?
O2 C18 C27 F4 56.6(4) . . . . ?
C19 C18 C27 F4 -124.2(4) . . . . ?
O2 C18 C27 F2 -60.5(4) . . . . ?
C19 C18 C27 F2 118.7(4) . . . . ?
Dy1 O5 C28 C29 31.8(5) . . . . ?
Dy1 O5 C28 C37 -149.5(2) . . . . ?
O5 C28 C29 C30 2.5(5) . . . . ?
C37 C28 C29 C30 -176.1(3) . . . . ?
Dy1 O6 C30 C29 -22.0(4) . . . . ?
Dy1 O6 C30 C31 159.0(2) . . . . ?
C28 C29 C30 O6 -8.4(5) . . . . ?
C28 C29 C30 C31 170.5(3) . . . . ?
O6 C30 C31 C36 -28.1(4) . . . . ?
C29 C30 C31 C36 152.9(3) . . . . ?
O6 C30 C31 C32 149.1(3) . . . . ?
C29 C30 C31 C32 -29.9(5) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
C30 C31 C32 C33 -175.8(4) . . . . ?
C31 C32 C33 C34 -1.7(8) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 2.1(8) . . . . ?
C34 C35 C36 C31 -2.5(7) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
C30 C31 C36 C35 178.0(4) . . . . ?
O5 C28 C37 F8 -60.4(4) . . . . ?
C29 C28 C37 F8 118.4(4) . . . . ?
O5 C28 C37 F7 178.2(3) . . . . ?
C29 C28 C37 F7 -3.0(5) . . . . ?
O5 C28 C37 F9 58.6(4) . . . . ?
C29 C28 C37 F9 -122.6(4) . . . . ?
Dy1 O10 C38 C39 26.6(5) . . . . ?
Dy1 O10 C38 C47 -153.9(3) . . . . ?
O10 C38 C39 C40 1.7(6) . . . . ?
C47 C38 C39 C40 -177.8(4) . . . . ?
Dy1 O11 C40 C39 -22.9(5) . . . . ?
Dy1 O11 C40 C41 156.5(2) . . . . ?
C38 C39 C40 O11 -4.0(6) . . . . ?
C38 C39 C40 C41 176.6(3) . . . . ?
O11 C40 C41 C42 -10.7(5) . . . . ?
C39 C40 C41 C42 168.7(4) . . . . ?
O11 C40 C41 C46 170.0(3) . . . . ?
C39 C40 C41 C46 -10.6(5) . . . . ?
C46 C41 C42 C43 0.7(6) . . . . ?
C40 C41 C42 C43 -178.6(4) . . . . ?
C41 C42 C43 C44 -0.9(7) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C41 -0.6(7) . . . . ?
C42 C41 C46 C45 0.1(6) . . . . ?
C40 C41 C46 C45 179.3(4) . . . . ?
O10 C38 C47 F12 -58.9(5) . . . . ?
C39 C38 C47 F12 120.7(4) . . . . ?
O10 C38 C47 F13 177.2(4) . . . . ?
C39 C38 C47 F13 -3.3(6) . . . . ?
O10 C38 C47 F14 57.3(5) . . . . ?
C39 C38 C47 F14 -123.2(4) . . . . ?
C5 C1 C2 C3 178.3(7) . . . . ?
C48 C4 C5 C1 -178.1(8) . . . . ?
C2 C1 C5 C4 173.2(8) . . . . ?
C5 C4 C48 C49 172.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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 2010028'
loop_
_audit_author_name
_audit_author_address
'Peng Hu'
;Zhaoqing University
China
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H42 Dy2 F18 N4 O12'
_chemical_formula_weight         1774.05

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8524(15)
_cell_length_b                   11.0320(16)
_cell_length_c                   17.118(2)
_cell_angle_alpha                71.671(2)
_cell_angle_beta                 80.346(2)
_cell_angle_gamma                84.439(2)
_cell_volume                     1739.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13217
_cell_measurement_theta_min      27.65
_cell_measurement_theta_max      2.37

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.243
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12861
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6111
_reflns_number_gt                5389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6111
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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_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
Dy1 Dy 0.30484(2) 0.49616(2) 0.68582(2) 0.03516(6) Uani 1 1 d . . . . .
O3 O 0.4496(2) 0.5250(2) 0.77104(14) 0.0478(6) Uani 1 1 d . . . . .
O6 O 0.1069(2) 0.6197(2) 0.65144(15) 0.0506(6) Uani 1 1 d . . . . .
O2 O 0.1642(2) 0.3461(2) 0.67553(14) 0.0497(6) Uani 1 1 d . . . . .
O1 O 0.4098(2) 0.2968(2) 0.73897(14) 0.0465(6) Uani 1 1 d . . . . .
O5 O 0.3643(2) 0.7080(2) 0.63690(15) 0.0505(6) Uani 1 1 d . . . . .
O4 O 0.1819(2) 0.4439(2) 0.81788(14) 0.0472(6) Uani 1 1 d . . . . .
N1 N 0.4523(2) 0.5108(2) 0.40129(16) 0.0365(6) Uani 1 1 d . . . . .
F1 F 0.5969(2) 0.4281(3) 0.95372(15) 0.0872(8) Uani 1 1 d . . . . .
F2 F 0.6907(2) 0.4443(4) 0.83114(17) 0.1096(11) Uani 1 1 d . . . . .
N2 N 0.3174(2) 0.5181(2) 0.52861(16) 0.0375(6) Uani 1 1 d . . . . .
C4 C 0.4361(3) 0.5081(3) 0.48071(19) 0.0318(7) Uani 1 1 d . . . . .
F6 F -0.0888(2) 0.2352(3) 0.7360(2) 0.1032(10) Uani 1 1 d . . . . .
F5 F 0.0121(3) 0.1966(3) 0.6273(2) 0.1178(11) Uani 1 1 d . . . . .
F3 F 0.6103(3) 0.6086(3) 0.8639(2) 0.1196(12) Uani 1 1 d . . . . .
C28 C 0.2108(3) 0.4110(3) 0.8907(2) 0.0426(8) Uani 1 1 d . . . . .
C34 C 0.1043(4) 0.3572(4) 1.0410(2) 0.0578(10) Uani 1 1 d . . . . .
C29 C 0.0998(3) 0.3569(3) 0.9608(2) 0.0456(8) Uani 1 1 d . . . . .
F4 F 0.0104(3) 0.0522(3) 0.7438(2) 0.1307(14) Uani 1 1 d . . . . .
C1 C 0.3356(4) 0.5243(4) 0.3680(2) 0.0498(10) Uani 1 1 d . . . . .
C2 C 0.2077(4) 0.5354(4) 0.4130(2) 0.0526(10) Uani 1 1 d . . . . .
C26 C 0.4485(3) 0.4778(3) 0.8483(2) 0.0443(8) Uani 1 1 d . . . . .
F7 F -0.1090(3) 0.7333(4) 0.5654(3) 0.1450(15) Uani 1 1 d . . . . .
C27 C 0.3441(4) 0.4221(4) 0.9083(2) 0.0500(9) Uani 1 1 d . . . . .
C18 C 0.3680(3) 0.1863(3) 0.7761(2) 0.0445(8) Uani 1 1 d . . . . .
C19 C 0.4609(4) 0.0936(3) 0.8292(2) 0.0520(9) Uani 1 1 d . . . . .
C17 C 0.2396(4) 0.1494(3) 0.7671(2) 0.0579(11) Uani 1 1 d . . . . .
H17 H 0.2129 0.0669 0.7965 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3048(3) 0.8158(3) 0.6236(2) 0.0479(9) Uani 1 1 d . . . . .
C8 C 0.3881(4) 0.9274(3) 0.6141(2) 0.0498(9) Uani 1 1 d . . . . .
C16 C 0.1528(3) 0.2292(3) 0.7171(2) 0.0502(9) Uani 1 1 d . . . . .
C3 C 0.2030(3) 0.5316(4) 0.4933(2) 0.0495(9) Uani 1 1 d . . . . .
H3 H 0.1177 0.5387 0.5249 0.059 Uiso 1 1 calc R U . . .
C33 C -0.0016(5) 0.3061(5) 1.1043(3) 0.0745(14) Uani 1 1 d . . . . .
C9 C 0.5040(4) 0.9045(4) 0.6530(3) 0.0608(11) Uani 1 1 d . . . . .
C13 C 0.0772(3) 0.7379(4) 0.6328(2) 0.0520(9) Uani 1 1 d . . . . .
F9 F -0.1552(3) 0.7168(5) 0.6881(3) 0.176(2) Uani 1 1 d . . . . .
C25 C 0.5872(4) 0.4888(5) 0.8754(3) 0.0655(12) Uani 1 1 d . . . . .
F8 F -0.1047(3) 0.8942(3) 0.5987(3) 0.174(2) Uani 1 1 d . . . . .
C30 C -0.0115(4) 0.3071(5) 0.9451(3) 0.0728(13) Uani 1 1 d . . . . .
C7 C 0.3535(4) 1.0498(4) 0.5679(3) 0.0639(11) Uani 1 1 d . . . . .
H7 H 0.2750 1.0655 0.5420 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1620(4) 0.8358(4) 0.6192(3) 0.0662(12) Uani 1 1 d . . . . .
C10 C 0.5830(4) 1.0069(5) 0.6458(3) 0.0780(13) Uani 1 1 d . . . . .
H10 H 0.6596 0.9933 0.6733 0.094 Uiso 1 1 calc R U . . .
C24 C 0.5888(4) 0.1297(4) 0.8322(3) 0.0799(14) Uani 1 1 d . . . . .
H24 H 0.6156 0.2118 0.8016 0.096 Uiso 1 1 calc R U . . .
C6 C 0.4348(5) 1.1494(4) 0.5598(3) 0.0795(14) Uani 1 1 d . . . . .
H6 H 0.4119 1.2317 0.5278 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5481(5) 1.1268(4) 0.5986(3) 0.0837(14) Uani 1 1 d . . . . .
H5 H 0.6027 1.1942 0.5928 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4246(5) -0.0274(4) 0.8767(3) 0.0939(17) Uani 1 1 d . . . . .
H20 H 0.3378 -0.0538 0.8767 0.113 Uiso 1 1 calc R U . . .
C15 C 0.0226(5) 0.1746(4) 0.7063(4) 0.0784(14) Uani 1 1 d . . . . .
C32 C -0.1111(5) 0.2564(5) 1.0879(3) 0.0876(16) Uani 1 1 d . . . . .
C23 C 0.6789(5) 0.0457(6) 0.8803(4) 0.106(2) Uani 1 1 d . . . . .
C31 C -0.1166(5) 0.2571(5) 1.0084(3) 0.0931(18) Uani 1 1 d . . . . .
C22 C 0.6394(6) -0.0723(5) 0.9272(3) 0.1036(19) Uani 1 1 d . . . . .
H22 H 0.6978 -0.1272 0.9614 0.124 Uiso 1 1 calc R U . . .
C14 C -0.0740(5) 0.7713(5) 0.6251(4) 0.0862(16) Uani 1 1 d . . . . .
C21 C 0.5138(6) -0.1101(5) 0.9240(4) 0.127(3) Uani 1 1 d . . . . .
H21 H 0.4882 -0.1926 0.9542 0.153 Uiso 1 1 calc R U . . .
H27 H 0.363(3) 0.393(3) 0.960(2) 0.048(10) Uiso 1 1 d . . . . .
H34 H 0.177(3) 0.402(3) 1.056(2) 0.055(10) Uiso 1 1 d . . . . .
H30 H -0.020(3) 0.324(3) 0.892(2) 0.050(11) Uiso 1 1 d . . . . .
H9 H 0.524(3) 0.818(3) 0.685(2) 0.044(9) Uiso 1 1 d . . . . .
H33 H -0.005(5) 0.309(5) 1.153(3) 0.104(19) Uiso 1 1 d . . . . .
H1 H 0.342(3) 0.522(3) 0.3196(19) 0.032(9) Uiso 1 1 d . . . . .
H31 H -0.199(5) 0.230(5) 0.998(3) 0.122(19) Uiso 1 1 d . . . . .
H32 H -0.180(4) 0.222(4) 1.139(3) 0.085(13) Uiso 1 1 d . . . . .
H23 H 0.755(5) 0.074(5) 0.890(3) 0.12(2) Uiso 1 1 d . . . . .
H12 H 0.125(3) 0.920(4) 0.607(2) 0.057(10) Uiso 1 1 d . . . . .
H2 H 0.127(3) 0.548(3) 0.388(2) 0.058(10) Uiso 1 1 d . . . . .


_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 O4 2.304(2) . ?
Dy1 O3 2.311(2) . ?
Dy1 O1 2.313(2) . ?
Dy1 O6 2.317(2) . ?
Dy1 O5 2.319(2) . ?
Dy1 O2 2.324(2) . ?
Dy1 N1 2.607(2) 2_666 ?
Dy1 N2 2.608(3) . ?
O3 C26 1.259(4) . ?
O6 C13 1.259(4) . ?
O2 C16 1.267(4) . ?
O1 C18 1.258(4) . ?
O5 C11 1.245(4) . ?
O4 C28 1.257(4) . ?
N1 C4 1.333(4) . ?
N1 C1 1.343(4) . ?
N1 Dy1 2.607(2) 2_666 ?
F1 C25 1.312(4) . ?
F2 C25 1.316(5) . ?
N2 C4 1.328(4) . ?
N2 C3 1.340(4) . ?
C4 C4 1.487(5) 2_666 ?
F6 C15 1.339(6) . ?
F5 C15 1.317(6) . ?
F3 C25 1.311(5) . ?
C28 C27 1.421(4) . ?
C28 C29 1.493(5) . ?
C34 C29 1.382(5) . ?
C34 C33 1.389(6) . ?
C34 H34 1.01(3) . ?
C29 C30 1.373(5) . ?
F4 C15 1.308(5) . ?
C1 C2 1.378(5) . ?
C1 H1 0.83(3) . ?
C2 C3 1.355(5) . ?
C2 H2 0.94(3) . ?
C26 C27 1.364(5) . ?
C26 C25 1.542(5) . ?
F7 C14 1.326(6) . ?
C27 H27 0.89(3) . ?
C18 C17 1.413(4) . ?
C18 C19 1.491(5) . ?
C19 C24 1.371(5) . ?
C19 C20 1.373(5) . ?
C17 C16 1.365(5) . ?
C17 H17 0.9300 . ?
C11 C12 1.414(5) . ?
C11 C8 1.497(5) . ?
C8 C7 1.377(5) . ?
C8 C9 1.379(5) . ?
C16 C15 1.530(5) . ?
C3 H3 0.9300 . ?
C33 C32 1.362(6) . ?
C33 H33 0.85(5) . ?
C9 C10 1.397(5) . ?
C9 H9 0.96(3) . ?
C13 C12 1.368(5) . ?
C13 C14 1.516(5) . ?
F9 C14 1.249(6) . ?
F8 C14 1.309(5) . ?
C30 C31 1.382(6) . ?
C30 H30 0.89(3) . ?
C7 C6 1.380(5) . ?
C7 H7 0.9300 . ?
C12 H12 0.94(4) . ?
C10 C5 1.361(6) . ?
C10 H10 0.9300 . ?
C24 C23 1.390(6) . ?
C24 H24 0.9300 . ?
C6 C5 1.356(6) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9300 . ?
C32 C31 1.369(7) . ?
C32 H32 1.00(4) . ?
C23 C22 1.351(7) . ?
C23 H23 0.90(4) . ?
C31 H31 0.96(5) . ?
C22 C21 1.358(6) . ?
C22 H22 0.9300 . ?
C21 H21 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
O4 Dy1 O3 73.91(8) . . ?
O4 Dy1 O1 81.89(8) . . ?
O3 Dy1 O1 74.99(8) . . ?
O4 Dy1 O6 83.00(8) . . ?
O3 Dy1 O6 125.76(9) . . ?
O1 Dy1 O6 149.09(8) . . ?
O4 Dy1 O5 112.59(9) . . ?
O3 Dy1 O5 72.30(8) . . ?
O1 Dy1 O5 138.14(7) . . ?
O6 Dy1 O5 72.72(8) . . ?
O4 Dy1 O2 80.63(8) . . ?
O3 Dy1 O2 141.25(8) . . ?
O1 Dy1 O2 72.88(7) . . ?
O6 Dy1 O2 78.16(8) . . ?
O5 Dy1 O2 145.80(8) . . ?
O4 Dy1 N1 145.08(8) . 2_666 ?
O3 Dy1 N1 77.34(8) . 2_666 ?
O1 Dy1 N1 71.78(8) . 2_666 ?
O6 Dy1 N1 130.66(8) . 2_666 ?
O5 Dy1 N1 76.13(8) . 2_666 ?
O2 Dy1 N1 111.72(8) . 2_666 ?
O4 Dy1 N2 149.09(7) . . ?
O3 Dy1 N2 136.99(7) . . ?
O1 Dy1 N2 103.16(8) . . ?
O6 Dy1 N2 77.45(8) . . ?
O5 Dy1 N2 84.21(8) . . ?
O2 Dy1 N2 72.14(8) . . ?
N1 Dy1 N2 62.06(7) 2_666 . ?
C26 O3 Dy1 130.35(19) . . ?
C13 O6 Dy1 133.5(2) . . ?
C16 O2 Dy1 130.1(2) . . ?
C18 O1 Dy1 135.0(2) . . ?
C11 O5 Dy1 137.9(2) . . ?
C28 O4 Dy1 135.9(2) . . ?
C4 N1 C1 115.6(3) . . ?
C4 N1 Dy1 122.07(17) . 2_666 ?
C1 N1 Dy1 122.2(2) . 2_666 ?
C4 N2 C3 116.4(3) . . ?
C4 N2 Dy1 122.01(19) . . ?
C3 N2 Dy1 121.4(2) . . ?
N2 C4 N1 126.4(3) . . ?
N2 C4 C4 117.0(4) . 2_666 ?
N1 C4 C4 116.6(3) . 2_666 ?
O4 C28 C27 122.7(3) . . ?
O4 C28 C29 118.0(3) . . ?
C27 C28 C29 119.3(3) . . ?
C29 C34 C33 120.1(4) . . ?
C29 C34 H34 123.0(19) . . ?
C33 C34 H34 116.5(19) . . ?
C30 C29 C34 118.8(4) . . ?
C30 C29 C28 119.1(3) . . ?
C34 C29 C28 122.1(3) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1 118(2) . . ?
C2 C1 H1 120(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121(2) . . ?
C1 C2 H2 121(2) . . ?
O3 C26 C27 129.4(3) . . ?
O3 C26 C25 112.5(3) . . ?
C27 C26 C25 118.1(3) . . ?
C26 C27 C28 122.8(3) . . ?
C26 C27 H27 117(2) . . ?
C28 C27 H27 120(2) . . ?
O1 C18 C17 121.9(3) . . ?
O1 C18 C19 117.4(3) . . ?
C17 C18 C19 120.7(3) . . ?
C24 C19 C20 117.5(3) . . ?
C24 C19 C18 119.3(3) . . ?
C20 C19 C18 123.2(3) . . ?
C16 C17 C18 123.0(3) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
O5 C11 C12 122.5(3) . . ?
O5 C11 C8 118.2(3) . . ?
C12 C11 C8 119.3(3) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 C11 122.3(3) . . ?
C9 C8 C11 117.9(3) . . ?
O2 C16 C17 129.2(3) . . ?
O2 C16 C15 112.7(3) . . ?
C17 C16 C15 118.1(3) . . ?
N2 C3 C2 122.0(3) . . ?
N2 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 117(3) . . ?
C34 C33 H33 123(3) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 117.3(18) . . ?
C10 C9 H9 123.6(18) . . ?
O6 C13 C12 128.7(3) . . ?
O6 C13 C14 113.4(3) . . ?
C12 C13 C14 118.0(4) . . ?
F3 C25 F1 106.3(4) . . ?
F3 C25 F2 106.7(4) . . ?
F1 C25 F2 106.5(4) . . ?
F3 C25 C26 110.8(4) . . ?
F1 C25 C26 114.9(3) . . ?
F2 C25 C26 111.2(3) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 116(2) . . ?
C31 C30 H30 122(2) . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 H12 119(2) . . ?
C11 C12 H12 118(2) . . ?
C5 C10 C9 120.0(4) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C19 C24 C23 121.0(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C5 C10 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C10 C5 H5 119.5 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
F4 C15 F5 108.0(5) . . ?
F4 C15 F6 107.2(4) . . ?
F5 C15 F6 104.8(4) . . ?
F4 C15 C16 115.0(4) . . ?
F5 C15 C16 111.7(4) . . ?
F6 C15 C16 109.4(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 113(2) . . ?
C31 C32 H32 128(2) . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 118(3) . . ?
C24 C23 H23 120(4) . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 117(3) . . ?
C30 C31 H31 122(3) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
F9 C14 F8 111.4(5) . . ?
F9 C14 F7 103.8(5) . . ?
F8 C14 F7 101.1(5) . . ?
F9 C14 C13 114.4(5) . . ?
F8 C14 C13 114.3(4) . . ?
F7 C14 C13 110.5(5) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?

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
C3 N2 C4 N1 0.4(4) . . . . ?
Dy1 N2 C4 N1 176.0(2) . . . . ?
C3 N2 C4 C4 -179.5(3) . . . 2_666 ?
Dy1 N2 C4 C4 -3.8(4) . . . 2_666 ?
C1 N1 C4 N2 -0.5(4) . . . . ?
Dy1 N1 C4 N2 176.1(2) 2_666 . . . ?
C1 N1 C4 C4 179.4(3) . . . 2_666 ?
Dy1 N1 C4 C4 -4.0(4) 2_666 . . 2_666 ?
Dy1 O4 C28 C27 12.9(5) . . . . ?
Dy1 O4 C28 C29 -166.3(2) . . . . ?
C33 C34 C29 C30 0.9(6) . . . . ?
C33 C34 C29 C28 179.8(4) . . . . ?
O4 C28 C29 C30 20.6(5) . . . . ?
C27 C28 C29 C30 -158.6(4) . . . . ?
O4 C28 C29 C34 -158.2(3) . . . . ?
C27 C28 C29 C34 22.5(5) . . . . ?
C4 N1 C1 C2 0.4(5) . . . . ?
Dy1 N1 C1 C2 -176.2(3) 2_666 . . . ?
N1 C1 C2 C3 -0.3(6) . . . . ?
Dy1 O3 C26 C27 -18.6(6) . . . . ?
Dy1 O3 C26 C25 162.1(3) . . . . ?
O3 C26 C27 C28 -1.5(6) . . . . ?
C25 C26 C27 C28 177.7(4) . . . . ?
O4 C28 C27 C26 5.0(6) . . . . ?
C29 C28 C27 C26 -175.8(3) . . . . ?
Dy1 O1 C18 C17 25.1(5) . . . . ?
Dy1 O1 C18 C19 -156.2(2) . . . . ?
O1 C18 C19 C24 -3.2(6) . . . . ?
C17 C18 C19 C24 175.6(4) . . . . ?
O1 C18 C19 C20 176.1(4) . . . . ?
C17 C18 C19 C20 -5.1(6) . . . . ?
O1 C18 C17 C16 1.0(6) . . . . ?
C19 C18 C17 C16 -177.8(4) . . . . ?
Dy1 O5 C11 C12 -15.9(6) . . . . ?
Dy1 O5 C11 C8 162.7(2) . . . . ?
O5 C11 C8 C7 152.8(4) . . . . ?
C12 C11 C8 C7 -28.6(6) . . . . ?
O5 C11 C8 C9 -26.6(5) . . . . ?
C12 C11 C8 C9 152.0(4) . . . . ?
Dy1 O2 C16 C17 -16.3(6) . . . . ?
Dy1 O2 C16 C15 164.6(3) . . . . ?
C18 C17 C16 O2 -4.4(7) . . . . ?
C18 C17 C16 C15 174.6(4) . . . . ?
C4 N2 C3 C2 -0.2(5) . . . . ?
Dy1 N2 C3 C2 -175.9(3) . . . . ?
C1 C2 C3 N2 0.2(6) . . . . ?
C29 C34 C33 C32 -0.6(7) . . . . ?
C7 C8 C9 C10 1.1(6) . . . . ?
C11 C8 C9 C10 -179.5(4) . . . . ?
Dy1 O6 C13 C12 7.0(7) . . . . ?
Dy1 O6 C13 C14 -173.1(3) . . . . ?
O3 C26 C25 F3 67.1(5) . . . . ?
C27 C26 C25 F3 -112.2(4) . . . . ?
O3 C26 C25 F1 -172.4(4) . . . . ?
C27 C26 C25 F1 8.2(6) . . . . ?
O3 C26 C25 F2 -51.3(5) . . . . ?
C27 C26 C25 F2 129.3(4) . . . . ?
C34 C29 C30 C31 -0.6(7) . . . . ?
C28 C29 C30 C31 -179.5(4) . . . . ?
C9 C8 C7 C6 0.5(6) . . . . ?
C11 C8 C7 C6 -178.9(4) . . . . ?
O6 C13 C12 C11 0.7(7) . . . . ?
C14 C13 C12 C11 -179.2(4) . . . . ?
O5 C11 C12 C13 3.1(7) . . . . ?
C8 C11 C12 C13 -175.4(4) . . . . ?
C8 C9 C10 C5 -2.2(7) . . . . ?
C20 C19 C24 C23 1.3(8) . . . . ?
C18 C19 C24 C23 -179.3(5) . . . . ?
C8 C7 C6 C5 -1.0(7) . . . . ?
C7 C6 C5 C10 -0.2(7) . . . . ?
C9 C10 C5 C6 1.8(8) . . . . ?
C24 C19 C20 C21 -1.3(9) . . . . ?
C18 C19 C20 C21 179.4(5) . . . . ?
O2 C16 C15 F4 175.9(4) . . . . ?
C17 C16 C15 F4 -3.3(7) . . . . ?
O2 C16 C15 F5 52.2(5) . . . . ?
C17 C16 C15 F5 -126.9(4) . . . . ?
O2 C16 C15 F6 -63.4(5) . . . . ?
C17 C16 C15 F6 117.5(4) . . . . ?
C34 C33 C32 C31 -0.1(8) . . . . ?
C19 C24 C23 C22 -2.2(10) . . . . ?
C33 C32 C31 C30 0.4(9) . . . . ?
C29 C30 C31 C32 -0.1(8) . . . . ?
C24 C23 C22 C21 3.0(10) . . . . ?
O6 C13 C14 F9 55.5(7) . . . . ?
C12 C13 C14 F9 -124.5(6) . . . . ?
O6 C13 C14 F8 -174.3(5) . . . . ?
C12 C13 C14 F8 5.6(8) . . . . ?
O6 C13 C14 F7 -61.2(6) . . . . ?
C12 C13 C14 F7 118.8(5) . . . . ?
C23 C22 C21 C20 -3.1(11) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?

_refine_diff_density_max         0.802
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070



