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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1874848'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H8 F6 N4 O4 Pb'
_chemical_formula_weight         677.49

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'
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'
Pb Pb -3.3944 10.1111 '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                   12.029(3)
_cell_length_b                   14.609(3)
_cell_length_c                   11.379(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.267(8)
_cell_angle_gamma                90
_cell_volume                     1929.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      2.8706
_cell_measurement_theta_max      27.5798

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   'not measured'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.842
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            41308
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         27.748
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4467
_reflns_number_gt                4088
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1500P)²+38.6872P] 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         4467
_refine_ls_number_parameters     307
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.2327
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.113
_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
Pb1 Pb 0.50964(4) 0.02909(3) 0.67421(4) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.4761(10) 0.2907(9) 0.5837(10) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.4702(11) 0.3709(9) 0.5196(11) 0.039(3) Uani 1 1 d . . . . .
H2A H 0.521354 0.412813 0.552801 0.046 Uiso 1 1 calc R U . . .
N3 N -0.4080(12) 0.2643(9) -0.1661(11) 0.043(3) Uani 1 1 d . U . . .
H3A H -0.447999 0.252038 -0.241015 0.052 Uiso 1 1 calc R U . . .
N4 N -0.4260(10) 0.3460(8) -0.1250(11) 0.037(3) Uani 1 1 d . U . . .
O1 O 0.3940(8) 0.1509(8) 0.5962(10) 0.040(2) Uani 1 1 d . . . . .
O2 O 0.4078(10) 0.4677(7) 0.3594(11) 0.040(2) Uani 1 1 d . . . . .
O3 O -0.3381(10) 0.1193(7) -0.1562(9) 0.040(2) Uani 1 1 d . . . . .
O4 O -0.3850(9) 0.4523(7) 0.0225(10) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.3035(11) 0.3273(9) 0.3662(11) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.3019(11) 0.2482(9) 0.4330(11) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.2084(12) 0.1875(9) 0.3939(12) 0.031(3) Uani 1 1 d . . . . .
H3B H 0.205279 0.132701 0.437759 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1209(11) 0.2084(8) 0.2908(11) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.1313(12) 0.2852(9) 0.2203(11) 0.031(3) Uani 1 1 d . . . . .
H5A H 0.074995 0.296016 0.145635 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2211(10) 0.3443(9) 0.2577(11) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.227249 0.396547 0.210053 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3937(10) 0.2314(10) 0.5434(11) 0.030(3) Uani 1 1 d . . . . .
C8 C 0.3968(11) 0.3938(9) 0.4130(12) 0.029(3) Uani 1 1 d . . . . .
C9 C -0.2594(10) 0.2246(8) 0.0070(10) 0.024(2) Uani 1 1 d . . . . .
C10 C -0.2763(9) 0.3118(7) 0.0520(11) 0.022(2) Uani 1 1 d . . . . .
C11 C -0.2043(10) 0.3395(8) 0.1612(11) 0.026(2) Uani 1 1 d . . . . .
H11A H -0.216522 0.397007 0.194766 0.031 Uiso 1 1 calc R U . . .
C12 C -0.1136(11) 0.2837(8) 0.2231(11) 0.029(2) Uani 1 1 d . . . . .
H12A H -0.065056 0.303255 0.298997 0.034 Uiso 1 1 calc R U . . .
C13 C -0.0933(11) 0.1986(8) 0.1742(10) 0.024(2) Uani 1 1 d . . . . .
C14 C -0.1688(11) 0.1690(8) 0.0668(11) 0.026(2) Uani 1 1 d . . . . .
H14A H -0.158435 0.110755 0.034139 0.031 Uiso 1 1 calc R U . . .
C15 C -0.3374(11) 0.1973(9) -0.1100(11) 0.028(2) Uani 1 1 d . . . . .
C16 C -0.3647(10) 0.3717(8) -0.0184(11) 0.025(2) Uani 1 1 d . U . . .
C17 C 0.0161(13) 0.1453(8) 0.2419(12) 0.032(3) Uani 1 1 d . . . . .
C18 C -0.0211(15) 0.0931(11) 0.3463(14) 0.046(4) Uani 1 1 d . . . . .
C19 C 0.0549(19) 0.0745(10) 0.1585(14) 0.051(4) Uani 1 1 d . . . . .
F1 F 0.0579(11) 0.0271(6) 0.3979(11) 0.060(3) Uani 1 1 d . . . . .
F2 F -0.0265(10) 0.1512(7) 0.4361(8) 0.054(3) Uani 1 1 d . . . . .
F3 F -0.1199(10) 0.0526(8) 0.3095(10) 0.065(3) Uani 1 1 d . . . . .
F4 F 0.0580(10) 0.1150(7) 0.0564(8) 0.052(2) Uani 1 1 d . . . . .
F5 F 0.1575(11) 0.0403(7) 0.2088(11) 0.066(3) Uani 1 1 d . . . . .
F6 F -0.0168(13) 0.0052(7) 0.1298(11) 0.072(4) 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
Pb1 O1 2.288(9) . ?
Pb1 O4 2.411(10) 4_666 ?
Pb1 O4 2.598(10) 2_545 ?
Pb1 O3 2.637(10) 1_656 ?
Pb1 O2 2.703(12) 4_566 ?
Pb1 N4 2.861(11) 2_545 ?
Pb1 C16 3.137(11) 2_545 ?
Pb1 Pb1 4.0013(10) 3_656 ?
N1 C7 1.305(17) . ?
N1 N2 1.371(17) . ?
N2 C8 1.342(16) . ?
N2 H2A 0.8800 . ?
N3 N4 1.320(17) . ?
N3 C15 1.342(18) . ?
N3 H3A 0.8800 . ?
N4 C16 1.298(17) . ?
O1 C7 1.321(17) . ?
O2 C8 1.264(16) . ?
O3 C15 1.254(15) . ?
O4 C16 1.313(14) . ?
C1 C2 1.387(17) . ?
C1 C6 1.387(17) . ?
C1 C8 1.473(17) . ?
C2 C3 1.408(18) . ?
C2 C7 1.458(16) . ?
C3 C4 1.388(18) . ?
C3 H3B 0.9500 . ?
C4 C5 1.404(17) . ?
C4 C17 1.543(18) . ?
C5 C6 1.361(17) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C9 C14 1.385(16) . ?
C9 C10 1.407(15) . ?
C9 C15 1.468(16) . ?
C10 C11 1.376(16) . ?
C10 C16 1.446(14) . ?
C11 C12 1.395(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.410(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(16) . ?
C13 C17 1.549(17) . ?
C14 H14A 0.9500 . ?
C17 C19 1.556(19) . ?
C17 C18 1.57(2) . ?
C18 F3 1.294(18) . ?
C18 F2 1.34(2) . ?
C18 F1 1.37(2) . ?
C19 F4 1.31(2) . ?
C19 F6 1.31(2) . ?
C19 F5 1.31(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O4 90.9(4) . 4_666 ?
O1 Pb1 O4 81.2(4) . 2_545 ?
O4 Pb1 O4 74.0(3) 4_666 2_545 ?
O1 Pb1 O3 97.4(4) . 1_656 ?
O4 Pb1 O3 94.2(3) 4_666 1_656 ?
O4 Pb1 O3 168.0(3) 2_545 1_656 ?
O1 Pb1 O2 86.3(3) . 4_566 ?
O4 Pb1 O2 171.1(3) 4_666 4_566 ?
O4 Pb1 O2 113.7(3) 2_545 4_566 ?
O3 Pb1 O2 77.9(3) 1_656 4_566 ?
O1 Pb1 N4 120.3(4) . 2_545 ?
O4 Pb1 N4 100.9(4) 4_666 2_545 ?
O4 Pb1 N4 48.3(3) 2_545 2_545 ?
O3 Pb1 N4 138.7(3) 1_656 2_545 ?
O2 Pb1 N4 87.8(3) 4_566 2_545 ?
O1 Pb1 C16 99.2(4) . 2_545 ?
O4 Pb1 C16 89.8(3) 4_666 2_545 ?
O4 Pb1 C16 24.2(3) 2_545 2_545 ?
O3 Pb1 C16 162.8(3) 1_656 2_545 ?
O2 Pb1 C16 98.9(3) 4_566 2_545 ?
N4 Pb1 C16 24.4(3) 2_545 2_545 ?
O1 Pb1 Pb1 84.8(3) . 3_656 ?
O4 Pb1 Pb1 38.6(2) 4_666 3_656 ?
O4 Pb1 Pb1 35.4(2) 2_545 3_656 ?
O3 Pb1 Pb1 132.8(2) 1_656 3_656 ?
O2 Pb1 Pb1 148.9(2) 4_566 3_656 ?
N4 Pb1 Pb1 71.4(3) 2_545 3_656 ?
C16 Pb1 Pb1 53.5(2) 2_545 3_656 ?
C7 N1 N2 116.8(11) . . ?
C8 N2 N1 128.6(12) . . ?
C8 N2 H2A 115.7 . . ?
N1 N2 H2A 115.7 . . ?
N4 N3 C15 129.3(11) . . ?
N4 N3 H3A 115.4 . . ?
C15 N3 H3A 115.4 . . ?
C16 N4 N3 119.1(10) . . ?
C16 N4 Pb1 89.8(8) . 2 ?
N3 N4 Pb1 149.1(9) . 2 ?
C7 O1 Pb1 142.9(8) . . ?
C8 O2 Pb1 121.2(9) . 4_565 ?
C15 O3 Pb1 133.4(9) . 1_454 ?
C16 O4 Pb1 122.5(9) . 4_465 ?
C16 O4 Pb1 101.6(7) . 2 ?
Pb1 O4 Pb1 106.0(3) 4_465 2 ?
C2 C1 C6 121.8(12) . . ?
C2 C1 C8 118.1(11) . . ?
C6 C1 C8 120.1(11) . . ?
C1 C2 C3 118.4(11) . . ?
C1 C2 C7 119.7(12) . . ?
C3 C2 C7 121.8(12) . . ?
C4 C3 C2 119.6(12) . . ?
C4 C3 H3B 120.2 . . ?
C2 C3 H3B 120.2 . . ?
C3 C4 C5 119.8(12) . . ?
C3 C4 C17 122.6(11) . . ?
C5 C4 C17 117.3(11) . . ?
C6 C5 C4 120.8(12) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 119.2(11) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
N1 C7 O1 121.3(11) . . ?
N1 C7 C2 121.6(12) . . ?
O1 C7 C2 116.9(11) . . ?
O2 C8 N2 121.4(13) . . ?
O2 C8 C1 123.7(11) . . ?
N2 C8 C1 114.9(12) . . ?
C14 C9 C10 121.5(10) . . ?
C14 C9 C15 121.2(10) . . ?
C10 C9 C15 117.2(10) . . ?
C11 C10 C9 118.6(10) . . ?
C11 C10 C16 121.2(10) . . ?
C9 C10 C16 120.1(10) . . ?
C10 C11 C12 120.4(11) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 120.6(11) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 118.8(11) . . ?
C14 C13 C17 123.8(10) . . ?
C12 C13 C17 117.4(10) . . ?
C9 C14 C13 119.9(10) . . ?
C9 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
O3 C15 N3 122.0(12) . . ?
O3 C15 C9 124.0(12) . . ?
N3 C15 C9 114.0(11) . . ?
N4 C16 O4 118.6(10) . . ?
N4 C16 C10 119.8(10) . . ?
O4 C16 C10 121.7(11) . . ?
N4 C16 Pb1 65.8(7) . 2 ?
O4 C16 Pb1 54.2(6) . 2 ?
C10 C16 Pb1 167.2(9) . 2 ?
C4 C17 C13 112.7(10) . . ?
C4 C17 C19 105.7(13) . . ?
C13 C17 C19 112.5(11) . . ?
C4 C17 C18 112.7(11) . . ?
C13 C17 C18 104.2(12) . . ?
C19 C17 C18 109.2(12) . . ?
F3 C18 F2 108.0(16) . . ?
F3 C18 F1 106.9(13) . . ?
F2 C18 F1 106.6(12) . . ?
F3 C18 C17 113.4(12) . . ?
F2 C18 C17 110.4(12) . . ?
F1 C18 C17 111.2(15) . . ?
F4 C19 F6 107.3(13) . . ?
F4 C19 F5 108.3(17) . . ?
F6 C19 F5 107.2(12) . . ?
F4 C19 C17 108.8(11) . . ?
F6 C19 C17 112.4(17) . . ?
F5 C19 C17 112.6(13) . . ?

_refine_diff_density_max         2.831
_refine_diff_density_min         -5.057
_refine_diff_density_rms         0.223

####################################################################### 
# 
# 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 1874849'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Er2 F12 N8 O19'
_chemical_formula_weight         1489.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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                   8.6232(10)
_cell_length_b                   14.3867(16)
_cell_length_c                   20.811(2)
_cell_angle_alpha                82.007(4)
_cell_angle_beta                 78.332(4)
_cell_angle_gamma                89.992(4)
_cell_volume                     2502.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    258(2)
_cell_measurement_reflns_used    11387
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      258(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            44503
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11387
_reflns_number_gt                8956
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0661P)²+73.1525P] 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         11387
_refine_ls_number_parameters     705
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1943
_refine_ls_wR_factor_gt          0.1815
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
Er1 Er 1.83261(5) 0.45549(3) 0.14867(2) 0.01688(13) Uani 1 1 d . . . . .
Er2 Er 1.33290(5) -0.01489(3) 0.14854(2) 0.01682(13) Uani 1 1 d . . . . .
O1 O 1.1362(10) 0.0868(6) 0.1544(4) 0.0288(19) Uani 1 1 d . . . . .
O2 O 0.8093(11) 0.3676(5) 0.2559(4) 0.031(2) Uani 1 1 d . . . . .
O3 O 0.5693(10) -0.0752(5) 0.1695(5) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.7507(11) -0.4316(6) 0.2084(4) 0.033(2) Uani 1 1 d . . . . .
O5 O 1.3099(11) 0.0294(5) 0.2561(4) 0.0292(19) Uani 1 1 d . . . . .
O6 O 1.6372(10) 0.3490(5) 0.1540(4) 0.0294(19) Uani 1 1 d . . . . .
O7 O 1.2484(11) 0.8482(5) 0.2076(4) 0.032(2) Uani 1 1 d . . . . .
O8 O 1.0729(10) 0.5074(5) 0.1668(5) 0.031(2) Uani 1 1 d . . . . .
O9 O 1.9304(10) 0.3943(5) 0.0495(4) 0.0263(18) Uani 1 1 d . . . . .
O10 O 1.9474(11) 0.5776(5) 0.0574(4) 0.0282(18) Uani 1 1 d . . . . .
O11 O 1.4304(10) 0.0861(5) 0.0488(4) 0.0274(18) Uani 1 1 d . . . . .
O12 O 1.4498(10) -0.0996(6) 0.0580(4) 0.0280(18) Uani 1 1 d . . . . .
N1 N 1.0596(12) 0.2366(6) 0.1522(5) 0.024(2) Uani 1 1 d . . . . .
H1A H 1.119055 0.247612 0.113298 0.028 Uiso 1 1 calc R U . . .
N2 N 0.9783(13) 0.3112(6) 0.1759(5) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.5912(13) -0.2251(7) 0.1454(5) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.545013 -0.207506 0.112960 0.036 Uiso 1 1 calc R U . . .
N4 N 0.6322(13) -0.3161(7) 0.1522(6) 0.032(2) Uani 1 1 d . . . . .
N5 N 1.4794(12) 0.1170(6) 0.1768(5) 0.026(2) Uani 1 1 d . . . . .
N6 N 1.5599(11) 0.2008(6) 0.1520(5) 0.023(2) Uani 1 1 d . . . . .
H6A H 1.618084 0.204621 0.112900 0.028 Uiso 1 1 calc R U . . .
N7 N 1.1309(14) 0.7564(6) 0.1513(5) 0.032(2) Uani 1 1 d . . . . .
N8 N 1.0868(13) 0.6652(6) 0.1440(6) 0.031(2) Uani 1 1 d . . . . .
H8A H 1.038094 0.660272 0.112309 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7499(18) 0.0938(9) 0.3712(7) 0.039(3) Uani 1 1 d . . . . .
H1B H 0.684740 0.082430 0.413071 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7695(18) 0.1834(9) 0.3373(6) 0.037(3) Uani 1 1 d . . . . .
H2B H 0.715418 0.231987 0.356415 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8679(14) 0.2030(7) 0.2755(6) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.9512(14) 0.1288(7) 0.2480(6) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.9299(14) 0.0383(8) 0.2825(6) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.986220 -0.010117 0.264197 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8285(16) 0.0188(8) 0.3424(6) 0.030(3) Uani 1 1 d . . . . .
C7 C 1.0553(13) 0.1498(7) 0.1833(6) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.8872(14) 0.2964(7) 0.2360(6) 0.024(2) Uani 1 1 d . . . . .
C9 C 0.8401(17) -0.2474(8) 0.3395(7) 0.035(3) Uani 1 1 d . . . . .
H9A H 0.892037 -0.266917 0.373880 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8121(16) -0.3111(9) 0.2984(7) 0.035(3) Uani 1 1 d . . . . .
H10B H 0.843710 -0.372795 0.305674 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7367(14) -0.2820(8) 0.2467(6) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.6893(13) -0.1892(7) 0.2366(6) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.7142(15) -0.1264(8) 0.2794(7) 0.031(3) Uani 1 1 d . . . . .
H13A H 0.678069 -0.065500 0.273460 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7916(16) -0.1540(8) 0.3301(6) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.6121(14) -0.1592(8) 0.1817(7) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.7044(14) -0.3450(8) 0.2000(6) 0.028(3) Uani 1 1 d . . . . .
C17 C 0.8146(19) -0.0848(9) 0.3782(7) 0.038(3) Uani 1 1 d . . . . .
C18 C 0.667(3) -0.0993(11) 0.4354(8) 0.060(5) Uani 1 1 d . . . . .
C19 C 0.962(3) -0.1019(11) 0.4068(9) 0.059(5) Uani 1 1 d . . . . .
C20 C 1.2527(18) 0.2583(9) 0.3707(7) 0.040(3) Uani 1 1 d . . . . .
H20A H 1.189008 0.253616 0.412905 0.049 Uiso 1 1 calc R U . . .
C21 C 1.2694(18) 0.1803(9) 0.3375(6) 0.037(3) Uani 1 1 d . . . . .
H21A H 1.213498 0.124679 0.356516 0.045 Uiso 1 1 calc R U . . .
C22 C 1.3698(15) 0.1857(8) 0.2757(6) 0.028(3) Uani 1 1 d . . . . .
C23 C 1.4531(14) 0.2711(7) 0.2478(5) 0.022(2) Uani 1 1 d . . . . .
C24 C 1.4320(15) 0.3493(8) 0.2818(6) 0.028(3) Uani 1 1 d . . . . .
H24A H 1.487794 0.405128 0.263296 0.034 Uiso 1 1 calc R U . . .
C25 C 1.3310(17) 0.3441(8) 0.3414(6) 0.031(3) Uani 1 1 d . . . . .
C26 C 1.3832(14) 0.1102(8) 0.2378(6) 0.026(2) Uani 1 1 d . U . . .
C27 C 1.5573(13) 0.2768(8) 0.1822(5) 0.022(2) Uani 1 1 d . . . . .
C28 C 1.3371(19) 0.6121(9) 0.3375(7) 0.039(3) Uani 1 1 d . . . . .
H28A H 1.385506 0.617505 0.372946 0.047 Uiso 1 1 calc R U . . .
C29 C 1.3127(16) 0.6914(8) 0.2979(7) 0.034(3) Uani 1 1 d . . . . .
H29A H 1.345820 0.749587 0.305716 0.040 Uiso 1 1 calc R U . . .
C30 C 1.2356(14) 0.6848(8) 0.2441(6) 0.027(2) Uani 1 1 d . . . . .
C31 C 1.1890(14) 0.5941(8) 0.2349(7) 0.027(2) Uani 1 1 d . . . . .
C32 C 1.2169(15) 0.5148(8) 0.2767(6) 0.029(3) Uani 1 1 d . . . . .
H32A H 1.183868 0.455939 0.270083 0.035 Uiso 1 1 calc R U . . .
C33 C 1.2932(16) 0.5225(9) 0.3277(6) 0.032(3) Uani 1 1 d . . . . .
C34 C 1.2033(14) 0.7659(8) 0.1993(6) 0.026(2) Uani 1 1 d . . . . .
C35 C 1.1119(14) 0.5862(8) 0.1803(6) 0.027(2) Uani 1 1 d . . . . .
C36 C 1.315(2) 0.4337(9) 0.3769(7) 0.040(3) Uani 1 1 d . . . . .
C37 C 1.465(3) 0.4426(11) 0.4054(9) 0.062(6) Uani 1 1 d . . . . .
C38 C 1.167(4) 0.4275(13) 0.4329(10) 0.084(8) Uani 1 1 d . . . . .
C39 C 1.9951(12) 0.4482(7) -0.0020(5) 0.018(2) Uani 1 1 d . . . . .
C40 C 1.4936(12) 0.0536(7) -0.0027(5) 0.021(2) Uani 1 1 d . . . . .
F1 F 0.957(2) -0.1793(7) 0.4507(6) 0.099(5) Uani 1 1 d . . . . .
F2 F 1.001(2) -0.0312(7) 0.4358(7) 0.098(5) Uani 1 1 d . . . . .
F3 F 1.0895(15) -0.1141(7) 0.3592(6) 0.072(3) Uani 1 1 d . . . . .
F4 F 0.640(2) -0.1911(7) 0.4600(6) 0.109(6) Uani 1 1 d . . . . .
F5 F 0.5378(16) -0.0696(8) 0.4156(7) 0.086(4) Uani 1 1 d . . . . .
F6 F 0.679(2) -0.0555(7) 0.4876(5) 0.098(5) Uani 1 1 d . . . . .
F7 F 1.503(2) 0.3556(8) 0.4335(7) 0.105(5) Uani 1 1 d . . . . .
F8 F 1.454(2) 0.4995(8) 0.4495(7) 0.112(6) Uani 1 1 d . . . . .
F9 F 1.5888(16) 0.4698(8) 0.3580(7) 0.076(3) Uani 1 1 d . . . . .
F10 F 1.0387(17) 0.4024(9) 0.4142(7) 0.094(5) Uani 1 1 d . . . . .
F11 F 1.181(2) 0.3637(8) 0.4846(6) 0.125(7) Uani 1 1 d . . . . .
F12 F 1.143(2) 0.5101(8) 0.4556(7) 0.135(8) Uani 1 1 d . . . . .
OW1 O 1.6329(12) 0.5235(6) 0.0927(6) 0.046(3) Uani 1 1 d . . . . .
OW2 O 1.1349(11) -0.0598(6) 0.0905(6) 0.042(2) Uani 1 1 d . . . . .
OW3 O 0.3314(7) 0.3859(4) 0.1497(3) 0.0085(12) Uiso 1 1 d . . . . .
OW4 O 0.7962(18) 0.2192(10) 0.0294(7) 0.075(4) Uiso 1 1 d . . . . .
OW5 O 0.2940(18) 0.2700(10) 0.0287(8) 0.077(4) Uiso 1 1 d . . . . .
OW6 O 0.8338(7) -0.1436(4) 0.1494(3) 0.0100(12) Uiso 1 1 d . . . . .
OW7 O 0.839(2) 0.0192(14) 0.0845(10) 0.115(6) 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
Er1 O4 2.210(8) 1_665 ?
Er1 O6 2.253(8) . ?
Er1 O8 2.322(8) 1_655 ?
Er1 O9 2.355(8) . ?
Er1 O2 2.378(8) 1_655 ?
Er1 OW1 2.403(10) . ?
Er1 O10 2.446(8) . ?
Er1 N2 2.483(9) 1_655 ?
Er1 C8 2.820(10) 1_655 ?
Er2 O7 2.211(8) 1_545 ?
Er2 O1 2.236(7) . ?
Er2 O3 2.314(8) 1_655 ?
Er2 O11 2.362(8) . ?
Er2 O5 2.381(8) . ?
Er2 OW2 2.417(9) . ?
Er2 O12 2.434(8) . ?
Er2 N5 2.481(10) . ?
Er2 C26 2.851(11) . ?
O1 C7 1.285(13) . ?
O2 C8 1.296(13) . ?
O3 C15 1.271(13) . ?
O4 C16 1.307(13) . ?
O5 C26 1.293(12) . ?
O6 C27 1.251(13) . ?
O7 C34 1.291(13) . ?
O8 C35 1.267(14) . ?
O9 C39 1.261(13) . ?
O10 C39 1.266(13) 2_965 ?
O11 C40 1.252(13) . ?
O12 C40 1.249(14) 2_855 ?
N1 C7 1.322(13) . ?
N1 N2 1.377(12) . ?
N2 C8 1.324(15) . ?
N3 C15 1.325(16) . ?
N3 N4 1.352(13) . ?
N4 C16 1.299(17) . ?
N5 C26 1.359(15) . ?
N5 N6 1.372(12) . ?
N6 C27 1.334(14) . ?
N7 C34 1.301(16) . ?
N7 N8 1.404(13) . ?
N8 C35 1.318(16) . ?
C1 C2 1.374(18) . ?
C1 C6 1.413(18) . ?
C2 C3 1.383(17) . ?
C3 C4 1.410(15) . ?
C3 C8 1.465(15) . ?
C4 C5 1.389(15) . ?
C4 C7 1.452(16) . ?
C5 C6 1.365(17) . ?
C6 C17 1.563(16) . ?
C9 C10 1.39(2) . ?
C9 C14 1.406(16) . ?
C10 C11 1.384(18) . ?
C11 C12 1.396(14) . ?
C11 C16 1.484(18) . ?
C12 C13 1.399(18) . ?
C12 C15 1.451(17) . ?
C13 C14 1.374(19) . ?
C14 C17 1.545(18) . ?
C15 OW6 1.897(13) . ?
C17 C19 1.51(2) . ?
C17 C18 1.55(2) . ?
C18 F5 1.32(3) . ?
C18 F6 1.35(2) . ?
C18 F4 1.350(18) . ?
C19 F2 1.329(19) . ?
C19 F1 1.334(17) . ?
C19 F3 1.35(2) . ?
C20 C21 1.391(19) . ?
C20 C25 1.406(17) . ?
C21 C22 1.388(17) . ?
C22 C23 1.413(15) . ?
C22 C26 1.421(17) . ?
C23 C24 1.402(15) . ?
C23 C27 1.466(15) . ?
C24 C25 1.356(17) . ?
C25 C36 1.565(17) . ?
C28 C29 1.355(18) . ?
C28 C33 1.396(18) . ?
C29 C30 1.427(18) . ?
C30 C31 1.415(15) . ?
C30 C34 1.453(17) . ?
C31 C32 1.387(17) . ?
C31 C35 1.445(18) . ?
C32 C33 1.374(19) . ?
C33 C36 1.559(18) . ?
C36 C37 1.54(2) . ?
C36 C38 1.54(3) . ?
C37 F8 1.30(2) . ?
C37 F9 1.31(3) . ?
C37 F7 1.374(18) . ?
C38 F10 1.31(3) . ?
C38 F12 1.34(2) . ?
C38 F11 1.34(2) . ?
C39 C39 1.51(2) 2_965 ?
C40 C40 1.54(2) 2_855 ?

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 Er1 O6 111.7(3) 1_665 . ?
O4 Er1 O8 79.9(3) 1_665 1_655 ?
O6 Er1 O8 155.1(3) . 1_655 ?
O4 Er1 O9 154.6(3) 1_665 . ?
O6 Er1 O9 80.8(3) . . ?
O8 Er1 O9 97.9(3) 1_655 . ?
O4 Er1 O2 81.5(3) 1_665 1_655 ?
O6 Er1 O2 76.4(3) . 1_655 ?
O8 Er1 O2 84.1(3) 1_655 1_655 ?
O9 Er1 O2 123.7(3) . 1_655 ?
O4 Er1 OW1 79.2(4) 1_665 . ?
O6 Er1 OW1 69.5(3) . . ?
O8 Er1 OW1 135.3(3) 1_655 . ?
O9 Er1 OW1 85.2(4) . . ?
O2 Er1 OW1 130.5(4) 1_655 . ?
O4 Er1 O10 88.0(3) 1_665 . ?
O6 Er1 O10 129.0(3) . . ?
O8 Er1 O10 71.3(3) 1_655 . ?
O9 Er1 O10 67.6(3) . . ?
O2 Er1 O10 154.6(3) 1_655 . ?
OW1 Er1 O10 69.0(3) . . ?
O4 Er1 N2 130.3(3) 1_665 1_655 ?
O6 Er1 N2 81.7(3) . 1_655 ?
O8 Er1 N2 74.4(3) 1_655 1_655 ?
O9 Er1 N2 71.9(3) . 1_655 ?
O2 Er1 N2 54.4(3) 1_655 1_655 ?
OW1 Er1 N2 145.8(3) . 1_655 ?
O10 Er1 N2 121.4(3) . 1_655 ?
O4 Er1 C8 107.9(3) 1_665 1_655 ?
O6 Er1 C8 72.7(3) . 1_655 ?
O8 Er1 C8 82.8(3) 1_655 1_655 ?
O9 Er1 C8 96.8(3) . 1_655 ?
O2 Er1 C8 27.2(3) 1_655 1_655 ?
OW1 Er1 C8 141.3(3) . 1_655 ?
O10 Er1 C8 146.8(3) . 1_655 ?
N2 Er1 C8 28.0(3) 1_655 1_655 ?
O7 Er2 O1 110.4(3) 1_545 . ?
O7 Er2 O3 79.5(3) 1_545 1_655 ?
O1 Er2 O3 155.3(3) . 1_655 ?
O7 Er2 O11 154.0(3) 1_545 . ?
O1 Er2 O11 81.5(3) . . ?
O3 Er2 O11 99.4(3) 1_655 . ?
O7 Er2 O5 81.7(3) 1_545 . ?
O1 Er2 O5 76.6(3) . . ?
O3 Er2 O5 82.8(3) 1_655 . ?
O11 Er2 O5 124.1(3) . . ?
O7 Er2 OW2 79.1(3) 1_545 . ?
O1 Er2 OW2 69.2(3) . . ?
O3 Er2 OW2 135.5(3) 1_655 . ?
O11 Er2 OW2 84.1(3) . . ?
O5 Er2 OW2 131.4(3) . . ?
O7 Er2 O12 88.0(3) 1_545 . ?
O1 Er2 O12 129.4(3) . . ?
O3 Er2 O12 71.8(3) 1_655 . ?
O11 Er2 O12 67.3(3) . . ?
O5 Er2 O12 154.0(3) . . ?
OW2 Er2 O12 68.9(3) . . ?
O7 Er2 N5 130.3(3) 1_545 . ?
O1 Er2 N5 82.9(3) . . ?
O3 Er2 N5 74.0(3) 1_655 . ?
O11 Er2 N5 72.7(3) . . ?
O5 Er2 N5 54.1(3) . . ?
OW2 Er2 N5 146.1(3) . . ?
O12 Er2 N5 121.0(3) . . ?
O7 Er2 C26 108.0(3) 1_545 . ?
O1 Er2 C26 72.6(4) . . ?
O3 Er2 C26 82.8(3) 1_655 . ?
O11 Er2 C26 97.6(3) . . ?
O5 Er2 C26 26.7(3) . . ?
OW2 Er2 C26 141.1(3) . . ?
O12 Er2 C26 147.1(3) . . ?
N5 Er2 C26 28.5(3) . . ?
C7 O1 Er2 150.3(8) . . ?
C8 O2 Er1 95.8(7) . 1_455 ?
C15 O3 Er2 131.4(8) . 1_455 ?
C16 O4 Er1 139.2(8) . 1_445 ?
C26 O5 Er2 97.3(7) . . ?
C27 O6 Er1 150.8(8) . . ?
C34 O7 Er2 139.7(8) . 1_565 ?
C35 O8 Er1 129.8(8) . 1_455 ?
C39 O9 Er1 120.2(7) . . ?
C39 O10 Er1 117.4(7) 2_965 . ?
C40 O11 Er2 120.8(7) . . ?
C40 O12 Er2 118.6(7) 2_855 . ?
C7 N1 N2 126.4(10) . . ?
C8 N2 N1 118.0(9) . . ?
C8 N2 Er1 90.3(6) . 1_455 ?
N1 N2 Er1 146.2(8) . 1_455 ?
C15 N3 N4 129.1(11) . . ?
C16 N4 N3 117.3(10) . . ?
C26 N5 N6 117.7(9) . . ?
C26 N5 Er2 91.1(6) . . ?
N6 N5 Er2 144.6(7) . . ?
C27 N6 N5 126.8(9) . . ?
C34 N7 N8 117.8(10) . . ?
C35 N8 N7 127.0(11) . . ?
C2 C1 C6 120.2(13) . . ?
C1 C2 C3 121.4(12) . . ?
C2 C3 C4 118.4(10) . . ?
C2 C3 C8 123.6(11) . . ?
C4 C3 C8 117.9(10) . . ?
C5 C4 C3 119.7(11) . . ?
C5 C4 C7 122.0(10) . . ?
C3 C4 C7 118.3(10) . . ?
C6 C5 C4 121.7(11) . . ?
C5 C6 C1 118.5(11) . . ?
C5 C6 C17 118.0(11) . . ?
C1 C6 C17 123.3(11) . . ?
O1 C7 N1 119.5(10) . . ?
O1 C7 C4 122.7(9) . . ?
N1 C7 C4 117.7(9) . . ?
O2 C8 N2 116.2(10) . . ?
O2 C8 C3 122.1(10) . . ?
N2 C8 C3 121.6(10) . . ?
O2 C8 Er1 57.0(5) . 1_455 ?
N2 C8 Er1 61.7(6) . 1_455 ?
C3 C8 Er1 161.0(9) . 1_455 ?
C10 C9 C14 121.3(13) . . ?
C11 C10 C9 119.5(11) . . ?
C10 C11 C12 119.7(12) . . ?
C10 C11 C16 122.9(11) . . ?
C12 C11 C16 117.4(11) . . ?
C11 C12 C13 120.3(11) . . ?
C11 C12 C15 119.1(11) . . ?
C13 C12 C15 120.5(10) . . ?
C14 C13 C12 120.5(11) . . ?
C13 C14 C9 118.7(12) . . ?
C13 C14 C17 120.0(11) . . ?
C9 C14 C17 121.3(12) . . ?
O3 C15 N3 123.0(12) . . ?
O3 C15 C12 121.7(11) . . ?
N3 C15 C12 115.4(10) . . ?
O3 C15 OW6 100.3(8) . . ?
N3 C15 OW6 95.8(8) . . ?
C12 C15 OW6 72.3(7) . . ?
N4 C16 O4 120.4(11) . . ?
N4 C16 C11 121.6(10) . . ?
O4 C16 C11 117.9(11) . . ?
C19 C17 C14 113.5(12) . . ?
C19 C17 C18 108.8(15) . . ?
C14 C17 C18 106.0(12) . . ?
C19 C17 C6 106.8(12) . . ?
C14 C17 C6 110.9(11) . . ?
C18 C17 C6 110.9(12) . . ?
F5 C18 F6 106.7(16) . . ?
F5 C18 F4 106.3(17) . . ?
F6 C18 F4 105.8(14) . . ?
F5 C18 C17 111.8(15) . . ?
F6 C18 C17 114.2(16) . . ?
F4 C18 C17 111.5(15) . . ?
F2 C19 F1 106.4(13) . . ?
F2 C19 F3 105.8(17) . . ?
F1 C19 F3 103.1(16) . . ?
F2 C19 C17 113.5(15) . . ?
F1 C19 C17 115.6(16) . . ?
F3 C19 C17 111.4(13) . . ?
C21 C20 C25 120.8(12) . . ?
C22 C21 C20 119.9(11) . . ?
C21 C22 C23 118.9(11) . . ?
C21 C22 C26 122.1(11) . . ?
C23 C22 C26 118.8(10) . . ?
C24 C23 C22 120.1(10) . . ?
C24 C23 C27 121.1(10) . . ?
C22 C23 C27 118.7(10) . . ?
C25 C24 C23 120.6(11) . . ?
C24 C25 C20 119.6(11) . . ?
C24 C25 C36 117.7(11) . . ?
C20 C25 C36 122.5(11) . . ?
O5 C26 N5 113.0(10) . . ?
O5 C26 C22 125.5(11) . . ?
N5 C26 C22 121.5(9) . . ?
O5 C26 Er2 55.9(6) . . ?
N5 C26 Er2 60.5(6) . . ?
C22 C26 Er2 163.0(9) . . ?
O6 C27 N6 120.3(10) . . ?
O6 C27 C23 123.3(10) . . ?
N6 C27 C23 116.4(9) . . ?
C29 C28 C33 123.2(13) . . ?
C28 C29 C30 119.3(12) . . ?
C31 C30 C29 117.4(11) . . ?
C31 C30 C34 119.3(11) . . ?
C29 C30 C34 123.3(10) . . ?
C32 C31 C30 121.3(12) . . ?
C32 C31 C35 120.7(11) . . ?
C30 C31 C35 118.0(11) . . ?
C33 C32 C31 120.5(11) . . ?
C32 C33 C28 118.4(12) . . ?
C32 C33 C36 120.0(11) . . ?
C28 C33 C36 121.4(12) . . ?
O7 C34 N7 120.2(11) . . ?
O7 C34 C30 118.7(11) . . ?
N7 C34 C30 121.0(10) . . ?
O8 C35 N8 121.2(12) . . ?
O8 C35 C31 122.0(11) . . ?
N8 C35 C31 116.8(10) . . ?
C37 C36 C38 109.9(17) . . ?
C37 C36 C33 111.8(12) . . ?
C38 C36 C33 105.0(13) . . ?
C37 C36 C25 107.5(12) . . ?
C38 C36 C25 111.9(13) . . ?
C33 C36 C25 110.8(11) . . ?
F8 C37 F9 108.1(18) . . ?
F8 C37 F7 108.3(13) . . ?
F9 C37 F7 104.6(18) . . ?
F8 C37 C36 114.7(18) . . ?
F9 C37 C36 111.1(13) . . ?
F7 C37 C36 109.4(15) . . ?
F10 C38 F12 109(2) . . ?
F10 C38 F11 106(2) . . ?
F12 C38 F11 107.1(17) . . ?
F10 C38 C36 112.7(17) . . ?
F12 C38 C36 110.6(18) . . ?
F11 C38 C36 112(2) . . ?
O9 C39 O10 125.2(10) . 2_965 ?
O9 C39 C39 117.9(11) . 2_965 ?
O10 C39 C39 116.9(11) 2_965 2_965 ?
O12 C40 O11 126.7(10) 2_855 . ?
O12 C40 C40 116.5(11) 2_855 2_855 ?
O11 C40 C40 116.8(12) . 2_855 ?

_refine_diff_density_max         5.121
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.311

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1874873'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H10 F6 Mg N4 O5'
_chemical_formula_weight         512.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.5990(16)
_cell_length_b                   7.4499(3)
_cell_length_c                   14.2144(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.811(3)
_cell_angle_gamma                90
_cell_volume                     3793.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8087
_cell_measurement_theta_min      2.7926
_cell_measurement_theta_max      27.4683

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            40928
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4360
_reflns_number_gt                3013
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+7.7097P] 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         4360
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Mg1 Mg 0.19431(2) 0.20156(11) 0.19582(6) 0.0183(2) Uani 1 1 d . . . . .
O1 O 0.20343(5) 0.4539(2) 0.14948(12) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.16471(5) 0.7029(2) -0.21013(12) 0.0247(4) Uani 1 1 d . . . . .
O3 O 0.20034(5) 0.9637(2) 0.27583(13) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.14780(5) 0.8424(2) 0.59496(12) 0.0270(4) Uani 1 1 d . . . . .
N1 N 0.21700(6) 0.5163(3) 0.00681(16) 0.0270(5) Uani 1 1 d . . . . .
N2 N 0.20496(6) 0.5808(3) -0.08569(16) 0.0295(5) Uani 1 1 d . . . . .
H2A H 0.221065 0.577365 -0.122018 0.035 Uiso 1 1 calc R U . . .
N3 N 0.20570(6) 0.9467(3) 0.43709(15) 0.0247(5) Uani 1 1 d . . . . .
H3A H 0.228798 0.975276 0.442389 0.030 Uiso 1 1 calc R U . . .
N4 N 0.19357(6) 0.9209(3) 0.52190(15) 0.0260(5) Uani 1 1 d . . . . .
F1 F 0.05692(5) 1.0045(2) 0.09051(13) 0.0419(5) Uani 1 1 d . . . . .
F2 F 0.02207(5) 0.8863(3) 0.17756(13) 0.0510(5) Uani 1 1 d . . . . .
F3 F 0.01511(5) 0.8111(3) 0.02990(12) 0.0421(5) Uani 1 1 d . . . . .
F4 F 0.07339(5) 0.3980(2) 0.18440(13) 0.0450(5) Uani 1 1 d . . . . .
F5 F 0.02038(5) 0.5254(3) 0.17709(14) 0.0515(5) Uani 1 1 d . . . . .
F6 F 0.03865(5) 0.4583(2) 0.04826(12) 0.0401(4) Uani 1 1 d . . . . .
C1 C 0.10983(7) 0.7321(3) -0.09305(17) 0.0211(5) Uani 1 1 d . . . . .
H1B H 0.102507 0.772555 -0.155984 0.025 Uiso 1 1 calc R U . . .
C2 C 0.08611(7) 0.7486(4) -0.03029(18) 0.0223(6) Uani 1 1 d . . . . .
H2B H 0.063002 0.803291 -0.050755 0.027 Uiso 1 1 calc R U . . .
C3 C 0.09615(7) 0.6844(3) 0.06436(17) 0.0178(5) Uani 1 1 d . . . . .
C4 C 0.13008(7) 0.5971(3) 0.09235(17) 0.0176(5) Uani 1 1 d . . . . .
H4B H 0.136251 0.545162 0.153019 0.021 Uiso 1 1 calc R U . . .
C5 C 0.15513(7) 0.5864(3) 0.03037(17) 0.0164(5) Uani 1 1 d . . . . .
C6 C 0.14481(7) 0.6548(3) -0.06250(17) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.19285(7) 0.5149(3) 0.06302(17) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.17171(7) 0.6473(3) -0.12553(18) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.09872(7) 0.7608(4) 0.41282(18) 0.0229(6) Uani 1 1 d . . . . .
H9A H 0.088692 0.741020 0.466981 0.027 Uiso 1 1 calc R U . . .
C10 C 0.07842(7) 0.7167(4) 0.32318(18) 0.0238(6) Uani 1 1 d . . . . .
H10A H 0.055234 0.662103 0.317791 0.029 Uiso 1 1 calc R U . . .
C11 C 0.09216(7) 0.7527(3) 0.23945(17) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.12603(7) 0.8382(3) 0.24883(17) 0.0186(5) Uani 1 1 d . . . . .
H12A H 0.134532 0.873332 0.194307 0.022 Uiso 1 1 calc R U . . .
C13 C 0.14767(7) 0.8724(3) 0.33988(17) 0.0176(5) Uani 1 1 d . . . . .
C14 C 0.13423(7) 0.8350(3) 0.42260(17) 0.0179(5) Uani 1 1 d . . . . .
C15 C 0.18575(7) 0.9325(3) 0.34853(18) 0.0190(5) Uani 1 1 d . . . . .
C16 C 0.15867(7) 0.8694(3) 0.51626(18) 0.0205(5) Uani 1 1 d . . . . .
C17 C 0.07027(7) 0.7037(3) 0.13763(17) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.04083(8) 0.8520(4) 0.1085(2) 0.0297(6) Uani 1 1 d . . . . .
C19 C 0.05023(8) 0.5202(4) 0.1374(2) 0.0298(6) Uani 1 1 d . . . . .
OW1 O 0.25029(6) 0.2118(3) 0.25406(18) 0.0490(7) 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
Mg1 O2 2.0149(19) 6_566 ?
Mg1 O4 2.0152(19) 6_565 ?
Mg1 O1 2.0420(18) . ?
Mg1 OW1 2.048(2) . ?
Mg1 O3 2.0925(19) 1_545 ?
Mg1 N4 2.630(2) 6_565 ?
Mg1 C16 2.671(3) 6_565 ?
O1 C7 1.293(3) . ?
O2 C8 1.248(3) . ?
O3 C15 1.278(3) . ?
O4 C16 1.278(3) . ?
N1 C7 1.307(3) . ?
N1 N2 1.384(3) . ?
N2 C8 1.328(3) . ?
N3 C15 1.324(3) . ?
N3 N4 1.381(3) . ?
N4 C16 1.320(3) . ?
F1 C18 1.328(3) . ?
F2 C18 1.333(3) . ?
F3 C18 1.341(3) . ?
F4 C19 1.328(3) . ?
F5 C19 1.329(3) . ?
F6 C19 1.333(3) . ?
C1 C2 1.372(4) . ?
C1 C6 1.390(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.386(3) . ?
C3 C17 1.551(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.393(3) . ?
C5 C7 1.464(3) . ?
C6 C8 1.462(3) . ?
C9 C10 1.377(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.409(3) . ?
C11 C12 1.376(3) . ?
C11 C17 1.548(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.392(3) . ?
C13 C15 1.445(3) . ?
C14 C16 1.466(3) . ?
C17 C18 1.540(4) . ?
C17 C19 1.551(4) . ?

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 Mg1 O4 92.23(8) 6_566 6_565 ?
O2 Mg1 O1 91.98(8) 6_566 . ?
O4 Mg1 O1 95.17(8) 6_565 . ?
O2 Mg1 OW1 110.35(10) 6_566 . ?
O4 Mg1 OW1 157.38(10) 6_565 . ?
O1 Mg1 OW1 83.11(8) . . ?
O2 Mg1 O3 87.12(8) 6_566 1_545 ?
O4 Mg1 O3 103.23(8) 6_565 1_545 ?
O1 Mg1 O3 161.59(8) . 1_545 ?
OW1 Mg1 O3 79.99(8) . 1_545 ?
O2 Mg1 N4 147.43(8) 6_566 6_565 ?
O4 Mg1 N4 55.27(7) 6_565 6_565 ?
O1 Mg1 N4 89.25(7) . 6_565 ?
OW1 Mg1 N4 102.11(10) . 6_565 ?
O3 Mg1 N4 101.35(8) 1_545 6_565 ?
O2 Mg1 C16 118.71(8) 6_566 6_565 ?
O4 Mg1 C16 27.34(8) 6_565 6_565 ?
O1 Mg1 C16 87.37(8) . 6_565 ?
OW1 Mg1 C16 130.25(10) . 6_565 ?
O3 Mg1 C16 109.16(8) 1_545 6_565 ?
N4 Mg1 C16 28.83(7) 6_565 6_565 ?
C7 O1 Mg1 126.37(16) . . ?
C8 O2 Mg1 136.42(17) . 6_565 ?
C15 O3 Mg1 125.36(16) . 1_565 ?
C16 O4 Mg1 106.23(16) . 6_566 ?
C7 N1 N2 117.4(2) . . ?
C8 N2 N1 128.3(2) . . ?
C15 N3 N4 127.3(2) . . ?
C16 N4 N3 117.9(2) . . ?
C16 N4 Mg1 77.29(15) . 6_566 ?
N3 N4 Mg1 157.79(17) . 6_566 ?
C2 C1 C6 119.9(2) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 C17 119.0(2) . . ?
C2 C3 C17 122.4(2) . . ?
C3 C4 C5 120.7(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 C7 119.3(2) . . ?
C4 C5 C7 121.2(2) . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 C8 121.2(2) . . ?
C5 C6 C8 118.7(2) . . ?
O1 C7 N1 118.4(2) . . ?
O1 C7 C5 120.6(2) . . ?
N1 C7 C5 121.0(2) . . ?
O2 C8 N2 121.6(2) . . ?
O2 C8 C6 123.2(2) . . ?
N2 C8 C6 115.2(2) . . ?
C10 C9 C14 120.2(2) . . ?
C9 C10 C11 121.2(2) . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C17 118.9(2) . . ?
C10 C11 C17 122.6(2) . . ?
C11 C12 C13 120.2(2) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 C15 119.4(2) . . ?
C12 C13 C15 119.3(2) . . ?
C13 C14 C9 118.6(2) . . ?
C13 C14 C16 118.5(2) . . ?
C9 C14 C16 122.9(2) . . ?
O3 C15 N3 120.9(2) . . ?
O3 C15 C13 122.9(2) . . ?
N3 C15 C13 116.1(2) . . ?
O4 C16 N4 117.6(2) . . ?
O4 C16 C14 121.7(2) . . ?
N4 C16 C14 120.6(2) . . ?
O4 C16 Mg1 46.42(12) . 6_566 ?
N4 C16 Mg1 73.87(14) . 6_566 ?
C14 C16 Mg1 157.04(18) . 6_566 ?
C18 C17 C11 106.4(2) . . ?
C18 C17 C19 109.1(2) . . ?
C11 C17 C19 111.4(2) . . ?
C18 C17 C3 112.1(2) . . ?
C11 C17 C3 112.3(2) . . ?
C19 C17 C3 105.7(2) . . ?
F1 C18 F2 107.1(2) . . ?
F1 C18 F3 107.3(2) . . ?
F2 C18 F3 106.1(2) . . ?
F1 C18 C17 110.6(2) . . ?
F2 C18 C17 112.2(2) . . ?
F3 C18 C17 113.2(2) . . ?
F4 C19 F5 107.5(2) . . ?
F4 C19 F6 106.7(2) . . ?
F5 C19 F6 106.5(2) . . ?
F4 C19 C17 110.5(2) . . ?
F5 C19 C17 113.8(2) . . ?
F6 C19 C17 111.4(2) . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1886064'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H10 F6 Fe N4 O5'
_chemical_formula_weight         544.16

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.5822(12)
_cell_length_b                   7.4122(2)
_cell_length_c                   14.3145(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.916(2)
_cell_angle_gamma                90
_cell_volume                     3797.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9562
_cell_measurement_theta_min      2.8064
_cell_measurement_theta_max      28.2314

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.898
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            40057
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.806
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4717
_reflns_number_gt                3412
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+9.0183P] 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         4717
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Fe1 Fe 0.30572(2) -0.79339(6) -0.69527(3) 0.01829(11) Uani 1 1 d . . . . .
N1 N 0.30630(7) -0.9167(4) -0.52326(16) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.29392(7) -0.9452(3) -0.43937(17) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.28330(7) -0.5269(4) -0.00478(17) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.29631(7) -0.5866(4) 0.08797(18) 0.0281(6) Uani 1 1 d . . . . .
O1 O 0.35229(6) -0.8342(3) -0.59422(13) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.29898(5) -0.9623(3) -0.27935(13) 0.0214(4) Uani 1 1 d . . . . .
O3 O 0.29567(5) -0.4705(3) -0.14897(13) 0.0210(4) Uani 1 1 d . . . . .
O4 O 0.33832(5) -0.7008(3) 0.21175(13) 0.0254(4) Uani 1 1 d . . . . .
C1 C 0.37378(7) -0.8399(4) -0.25043(18) 0.0188(6) Uani 1 1 d . . . . .
H1B H 0.365276 -0.876874 -0.196588 0.023 Uiso 1 1 calc R U . . .
C2 C 0.40765(7) -0.7543(4) -0.24017(18) 0.0192(6) Uani 1 1 d . . . . .
C3 C 0.42177(8) -0.7170(4) -0.32298(19) 0.0238(6) Uani 1 1 d . . . . .
H3B H 0.445119 -0.663383 -0.316973 0.029 Uiso 1 1 calc R U . . .
C4 C 0.40135(8) -0.7591(4) -0.41256(19) 0.0225(6) Uani 1 1 d . . . . .
H4B H 0.411391 -0.737744 -0.466151 0.027 Uiso 1 1 calc R U . . .
C5 C 0.36578(7) -0.8336(4) -0.42304(18) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.35203(7) -0.8719(4) -0.34107(18) 0.0175(5) Uani 1 1 d . . . . .
C7 C 0.34111(8) -0.8649(4) -0.51593(18) 0.0196(6) Uani 1 1 d . . . . .
C8 C 0.31382(7) -0.9321(4) -0.35089(19) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.36984(7) -0.6032(4) -0.09272(18) 0.0182(5) Uani 1 1 d . . . . .
H9A H 0.363139 -0.552517 -0.153265 0.022 Uiso 1 1 calc R U . . .
C10 C 0.40420(7) -0.6884(4) -0.06555(18) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.41502(8) -0.7502(4) 0.02902(19) 0.0210(6) Uani 1 1 d . . . . .
H11A H 0.438360 -0.803400 0.048926 0.025 Uiso 1 1 calc R U . . .
C12 C 0.39170(8) -0.7334(4) 0.09260(18) 0.0204(6) Uani 1 1 d . . . . .
H12A H 0.399510 -0.772512 0.155291 0.024 Uiso 1 1 calc R U . . .
C13 C 0.35653(8) -0.6582(4) 0.06304(18) 0.0181(5) Uani 1 1 d . . . . .
C14 C 0.34523(7) -0.5929(4) -0.03018(18) 0.0164(5) Uani 1 1 d . . . . .
C15 C 0.30710(7) -0.5256(4) -0.06171(19) 0.0176(5) Uani 1 1 d . . . . .
C16 C 0.33016(8) -0.6492(4) 0.12641(19) 0.0197(6) Uani 1 1 d . . . . .
C17 C 0.42985(7) -0.7062(4) -0.13869(18) 0.0193(5) Uani 1 1 d . . . . .
C18 C 0.44961(9) -0.5215(5) -0.1382(2) 0.0301(7) Uani 1 1 d . . . . .
C19 C 0.45941(8) -0.8550(5) -0.1104(2) 0.0305(7) Uani 1 1 d . . . . .
F1 F 0.42642(6) -0.3985(3) -0.18461(14) 0.0442(5) Uani 1 1 d . . . . .
F2 F 0.47959(6) -0.5264(3) -0.17799(15) 0.0502(6) Uani 1 1 d . . . . .
F3 F 0.46145(5) -0.4602(3) -0.04953(13) 0.0403(5) Uani 1 1 d . . . . .
F4 F 0.44350(6) -1.0087(3) -0.09186(14) 0.0421(5) Uani 1 1 d . . . . .
F5 F 0.47772(6) -0.8908(3) -0.17976(14) 0.0501(6) Uani 1 1 d . . . . .
F6 F 0.48549(5) -0.8140(3) -0.03319(13) 0.0405(5) Uani 1 1 d . . . . .
OW1 O 0.25020(6) -0.7732(3) -0.7616(2) 0.0475(7) Uani 1 1 d . . . . .
H01 H 0.2704(10) -0.970(5) -0.449(2) 0.035(10) Uiso 1 1 d . . . . .
H00 H 0.2805(10) -0.587(5) 0.122(2) 0.038(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
Fe1 O1 2.017(2) . ?
Fe1 OW1 2.062(2) . ?
Fe1 O4 2.0784(19) 1_554 ?
Fe1 O3 2.1213(19) 6_545 ?
Fe1 O2 2.1600(19) 6_535 ?
N1 C7 1.313(4) . ?
N1 N2 1.384(3) . ?
N2 C8 1.328(3) . ?
N3 C15 1.310(3) . ?
N3 N4 1.387(3) . ?
N4 C16 1.331(4) . ?
O1 C7 1.290(3) . ?
O2 C8 1.274(3) . ?
O3 C15 1.299(3) . ?
O4 C16 1.256(3) . ?
C1 C2 1.373(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.415(4) . ?
C2 C17 1.552(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.398(4) . ?
C5 C7 1.463(4) . ?
C6 C8 1.446(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.397(4) . ?
C10 C11 1.407(4) . ?
C10 C17 1.549(3) . ?
C11 C12 1.376(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.399(4) . ?
C13 C16 1.456(4) . ?
C14 C15 1.462(4) . ?
C17 C19 1.539(4) . ?
C17 C18 1.548(4) . ?
C18 F1 1.326(4) . ?
C18 F3 1.334(3) . ?
C18 F2 1.337(3) . ?
C19 F4 1.331(4) . ?
C19 F5 1.334(3) . ?
C19 F6 1.337(4) . ?

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 Fe1 OW1 161.21(10) . . ?
O1 Fe1 O4 89.85(8) . 1_554 ?
OW1 Fe1 O4 108.80(10) . 1_554 ?
O1 Fe1 O3 95.13(8) . 6_545 ?
OW1 Fe1 O3 81.91(8) . 6_545 ?
O4 Fe1 O3 93.16(8) 1_554 6_545 ?
O1 Fe1 O2 104.84(8) . 6_535 ?
OW1 Fe1 O2 79.40(8) . 6_535 ?
O4 Fe1 O2 86.24(8) 1_554 6_535 ?
O3 Fe1 O2 160.01(7) 6_545 6_535 ?
C7 N1 N2 117.4(2) . . ?
C8 N2 N1 127.1(2) . . ?
C15 N3 N4 117.2(2) . . ?
C16 N4 N3 127.8(2) . . ?
C7 O1 Fe1 106.09(17) . . ?
C8 O2 Fe1 125.21(17) . 6_536 ?
C15 O3 Fe1 123.27(17) . 6_546 ?
C16 O4 Fe1 132.15(18) . 1_556 ?
C2 C1 C6 120.5(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 C17 119.5(2) . . ?
C3 C2 C17 121.9(2) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 C7 123.2(2) . . ?
C6 C5 C7 118.0(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 C8 119.8(2) . . ?
C5 C6 C8 119.3(2) . . ?
O1 C7 N1 117.3(2) . . ?
O1 C7 C5 121.0(2) . . ?
N1 C7 C5 121.7(2) . . ?
O2 C8 N2 120.9(2) . . ?
O2 C8 C6 122.7(2) . . ?
N2 C8 C6 116.4(2) . . ?
C10 C9 C14 120.8(2) . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 C17 119.3(2) . . ?
C11 C10 C17 122.2(2) . . ?
C12 C11 C10 121.2(2) . . ?
C11 C12 C13 119.9(2) . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 C16 121.4(2) . . ?
C14 C13 C16 118.4(2) . . ?
C9 C14 C13 119.3(2) . . ?
C9 C14 C15 121.4(2) . . ?
C13 C14 C15 119.2(2) . . ?
O3 C15 N3 118.5(2) . . ?
O3 C15 C14 120.1(2) . . ?
N3 C15 C14 121.3(2) . . ?
O4 C16 N4 121.5(3) . . ?
O4 C16 C13 122.5(3) . . ?
N4 C16 C13 116.0(2) . . ?
C19 C17 C18 109.3(2) . . ?
C19 C17 C10 112.0(2) . . ?
C18 C17 C10 105.6(2) . . ?
C19 C17 C2 106.6(2) . . ?
C18 C17 C2 111.2(2) . . ?
C10 C17 C2 112.3(2) . . ?
F1 C18 F3 106.9(3) . . ?
F1 C18 F2 107.6(3) . . ?
F3 C18 F2 106.3(2) . . ?
F1 C18 C17 110.8(2) . . ?
F3 C18 C17 111.4(2) . . ?
F2 C18 C17 113.4(3) . . ?
F4 C19 F5 106.6(3) . . ?
F4 C19 F6 107.2(3) . . ?
F5 C19 F6 106.1(2) . . ?
F4 C19 C17 110.7(2) . . ?
F5 C19 C17 112.4(2) . . ?
F6 C19 C17 113.4(3) . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.434
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1902063'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H10 Cd F6 N4 O5'
_chemical_formula_weight         600.72

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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.1261(10)
_cell_length_b                   7.4323(2)
_cell_length_c                   14.6837(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.086(2)
_cell_angle_gamma                90
_cell_volume                     3869.00(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.8273
_cell_measurement_theta_max      28.2289

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            41657
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.800
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4788
_reflns_number_gt                3904
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0288P)²+8.7701P] 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         4788
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Cd1 Cd -0.19255(2) 0.18865(3) -0.18664(2) 0.01859(7) Uani 1 1 d . . . . .
N1 N -0.21714(7) 0.5081(4) 0.00093(17) 0.0251(6) Uani 1 1 d . . . . .
N2 N -0.20356(7) 0.5635(4) 0.09167(18) 0.0267(6) Uani 1 1 d . . . . .
N3 N -0.18660(7) 0.9175(3) -0.52273(16) 0.0215(5) Uani 1 1 d . . . . .
N4 N -0.20161(7) 0.9466(3) -0.44403(16) 0.0217(5) Uani 1 1 d . . . . .
H4A H -0.224939 0.978094 -0.452884 0.026 Uiso 1 1 calc R U . . .
O1 O -0.20581(6) 0.4682(3) -0.14280(13) 0.0203(4) Uani 1 1 d . . . . .
O2 O -0.16120(6) 0.6811(3) 0.21054(14) 0.0276(5) Uani 1 1 d . . . . .
O3 O -0.13771(6) 0.8338(3) -0.58476(13) 0.0256(5) Uani 1 1 d . . . . .
O4 O -0.20142(5) 0.9579(3) -0.29025(13) 0.0213(4) Uani 1 1 d . . . . .
C1 C -0.10888(8) 0.7320(4) 0.08882(19) 0.0206(6) Uani 1 1 d . . . . .
H1B H -0.100826 0.769581 0.149815 0.025 Uiso 1 1 calc R U . . .
C2 C -0.08556(8) 0.7521(4) 0.0258(2) 0.0220(6) Uani 1 1 d . . . . .
H2B H -0.062138 0.806389 0.044378 0.026 Uiso 1 1 calc R U . . .
C3 C -0.09651(8) 0.6917(4) -0.06669(18) 0.0182(5) Uani 1 1 d . . . . .
C4 C -0.13133(8) 0.6081(4) -0.09240(19) 0.0176(6) Uani 1 1 d . . . . .
H4B H -0.138395 0.560771 -0.151825 0.021 Uiso 1 1 calc R U . . .
C5 C -0.15599(8) 0.5945(4) -0.02939(18) 0.0163(5) Uani 1 1 d . . . . .
C6 C -0.14452(8) 0.6555(4) 0.06186(18) 0.0165(5) Uani 1 1 d . . . . .
C7 C -0.19422(8) 0.5205(4) -0.05759(19) 0.0173(6) Uani 1 1 d . . . . .
C8 C -0.17004(8) 0.6350(4) 0.1270(2) 0.0192(6) Uani 1 1 d . . . . .
C9 C -0.12528(8) 0.8370(4) -0.25140(19) 0.0180(6) Uani 1 1 d . . . . .
H9A H -0.135481 0.872834 -0.200774 0.022 Uiso 1 1 calc R U . . .
C10 C -0.09056(8) 0.7507(4) -0.23738(19) 0.0188(6) Uani 1 1 d . . . . .
C11 C -0.07450(8) 0.7124(4) -0.3156(2) 0.0243(6) Uani 1 1 d . . . . .
H11A H -0.050972 0.657342 -0.307121 0.029 Uiso 1 1 calc R U . . .
C12 C -0.09280(8) 0.7546(4) -0.4041(2) 0.0229(6) Uani 1 1 d . . . . .
H12A H -0.081212 0.732288 -0.454249 0.027 Uiso 1 1 calc R U . . .
C13 C -0.12884(8) 0.8312(4) -0.41858(19) 0.0180(6) Uani 1 1 d . . . . .
C14 C -0.14494(8) 0.8700(4) -0.34169(18) 0.0159(5) Uani 1 1 d . . . . .
C15 C -0.15110(8) 0.8642(4) -0.51172(19) 0.0197(6) Uani 1 1 d . . . . .
C16 C -0.18380(8) 0.9311(4) -0.35595(19) 0.0170(5) Uani 1 1 d . . . . .
C17 C -0.06974(8) 0.7055(4) -0.13738(19) 0.0193(6) Uani 1 1 d . . . . .
C18 C -0.05004(9) 0.5200(5) -0.1349(2) 0.0280(7) Uani 1 1 d . . . . .
C19 C -0.03948(9) 0.8539(5) -0.1094(2) 0.0277(7) Uani 1 1 d . . . . .
F1 F -0.01886(6) 0.5216(3) -0.17178(15) 0.0447(6) Uani 1 1 d . . . . .
F2 F -0.03942(6) 0.4593(3) -0.04813(13) 0.0384(5) Uani 1 1 d . . . . .
F3 F -0.07322(6) 0.3976(3) -0.18093(15) 0.0421(5) Uani 1 1 d . . . . .
F4 F -0.05558(6) 1.0077(3) -0.09276(15) 0.0393(5) Uani 1 1 d . . . . .
F5 F -0.02021(6) 0.8864(3) -0.17688(14) 0.0453(6) Uani 1 1 d . . . . .
F6 F -0.01373(5) 0.8112(3) -0.03428(13) 0.0389(5) Uani 1 1 d . . . . .
OW1 O -0.25623(6) 0.1591(3) -0.22040(17) 0.0354(6) Uani 1 1 d . . . . .
H00 H -0.2169(9) 0.539(4) 0.131(2) 0.022(9) 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
Cd1 O3 2.248(2) 6_566 ?
Cd1 O1 2.253(2) . ?
Cd1 OW1 2.269(2) . ?
Cd1 O2 2.271(2) 6_565 ?
Cd1 O4 2.274(2) 1_545 ?
Cd1 N3 2.503(2) 6_566 ?
Cd1 C15 2.741(3) 6_566 ?
N1 C7 1.306(4) . ?
N1 N2 1.391(3) . ?
N2 C8 1.333(4) . ?
N2 H00 0.84(3) . ?
N3 C15 1.322(4) . ?
N3 N4 1.385(3) . ?
N4 C16 1.334(3) . ?
N4 H4A 0.8600 . ?
O1 C7 1.300(3) . ?
O2 C8 1.254(3) . ?
O3 C15 1.279(3) . ?
O4 C16 1.270(3) . ?
C1 C2 1.374(4) . ?
C1 C6 1.393(4) . ?
C1 H1B 0.9300 . ?
C2 C3 1.413(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.388(4) . ?
C3 C17 1.552(4) . ?
C4 C5 1.406(4) . ?
C4 H4B 0.9300 . ?
C5 C6 1.400(4) . ?
C5 C7 1.470(4) . ?
C6 C8 1.459(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.400(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.412(4) . ?
C10 C17 1.553(4) . ?
C11 C12 1.376(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C15 1.468(4) . ?
C14 C16 1.452(4) . ?
C17 C18 1.549(4) . ?
C17 C19 1.552(4) . ?
C18 F3 1.329(4) . ?
C18 F2 1.337(4) . ?
C18 F1 1.340(4) . ?
C19 F4 1.326(4) . ?
C19 F6 1.338(4) . ?
C19 F5 1.338(4) . ?

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 Cd1 O1 94.98(7) 6_566 . ?
O3 Cd1 OW1 149.91(8) 6_566 . ?
O1 Cd1 OW1 83.65(8) . . ?
O3 Cd1 O2 89.18(8) 6_566 6_565 ?
O1 Cd1 O2 87.56(8) . 6_565 ?
OW1 Cd1 O2 120.69(9) . 6_565 ?
O3 Cd1 O4 112.46(7) 6_566 1_545 ?
O1 Cd1 O4 151.17(7) . 1_545 ?
OW1 Cd1 O4 76.96(7) . 1_545 ?
O2 Cd1 O4 84.31(8) 6_565 1_545 ?
O3 Cd1 N3 55.57(8) 6_566 6_566 ?
O1 Cd1 N3 89.98(8) . 6_566 ?
OW1 Cd1 N3 94.34(8) . 6_566 ?
O2 Cd1 N3 144.31(8) 6_565 6_566 ?
O4 Cd1 N3 112.38(8) 1_545 6_566 ?
O3 Cd1 C15 27.49(8) 6_566 6_566 ?
O1 Cd1 C15 88.41(8) . 6_566 ?
OW1 Cd1 C15 122.62(9) . 6_566 ?
O2 Cd1 C15 115.57(8) 6_565 6_566 ?
O4 Cd1 C15 120.00(8) 1_545 6_566 ?
N3 Cd1 C15 28.74(8) 6_566 6_566 ?
C7 N1 N2 117.2(2) . . ?
C8 N2 N1 128.2(3) . . ?
C8 N2 H00 115(2) . . ?
N1 N2 H00 117(2) . . ?
C15 N3 N4 118.1(2) . . ?
C15 N3 Cd1 85.71(16) . 6_565 ?
N4 N3 Cd1 151.26(18) . 6_565 ?
C16 N4 N3 127.0(2) . . ?
C16 N4 H4A 116.5 . . ?
N3 N4 H4A 116.5 . . ?
C7 O1 Cd1 120.26(17) . . ?
C8 O2 Cd1 134.5(2) . 6_566 ?
C15 O3 Cd1 98.30(18) . 6_565 ?
C16 O4 Cd1 126.89(18) . 1_565 ?
C2 C1 C6 120.4(3) . . ?
C2 C1 H1B 119.8 . . ?
C6 C1 H1B 119.8 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2B 119.4 . . ?
C3 C2 H2B 119.4 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C17 119.7(2) . . ?
C2 C3 C17 121.8(2) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4B 119.7 . . ?
C5 C4 H4B 119.7 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 C7 118.7(2) . . ?
C4 C5 C7 121.4(2) . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C8 121.5(2) . . ?
C5 C6 C8 119.1(3) . . ?
O1 C7 N1 119.0(3) . . ?
O1 C7 C5 119.6(2) . . ?
N1 C7 C5 121.4(2) . . ?
O2 C8 N2 122.1(3) . . ?
O2 C8 C6 122.6(3) . . ?
N2 C8 C6 115.3(3) . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 H9A 120.0 . . ?
C14 C9 H9A 120.0 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C17 120.0(2) . . ?
C11 C10 C17 121.7(3) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 C15 118.7(3) . . ?
C12 C13 C15 122.5(3) . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 C16 119.3(2) . . ?
C9 C14 C16 119.5(2) . . ?
O3 C15 N3 117.7(3) . . ?
O3 C15 C13 121.6(3) . . ?
N3 C15 C13 120.6(3) . . ?
O3 C15 Cd1 54.22(14) . 6_565 ?
N3 C15 Cd1 65.55(15) . 6_565 ?
C13 C15 Cd1 162.1(2) . 6_565 ?
O4 C16 N4 120.3(3) . . ?
O4 C16 C14 123.5(2) . . ?
N4 C16 C14 116.1(2) . . ?
C18 C17 C19 109.2(2) . . ?
C18 C17 C3 105.6(2) . . ?
C19 C17 C3 111.6(2) . . ?
C18 C17 C10 110.6(2) . . ?
C19 C17 C10 106.5(2) . . ?
C3 C17 C10 113.3(2) . . ?
F3 C18 F2 106.9(3) . . ?
F3 C18 F1 107.3(3) . . ?
F2 C18 F1 106.2(2) . . ?
F3 C18 C17 110.8(2) . . ?
F2 C18 C17 111.7(3) . . ?
F1 C18 C17 113.6(3) . . ?
F4 C19 F6 108.2(3) . . ?
F4 C19 F5 106.9(3) . . ?
F6 C19 F5 106.0(2) . . ?
F4 C19 C17 110.5(2) . . ?
F6 C19 C17 113.1(3) . . ?
F5 C19 C17 111.9(3) . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1886065'
loop_
_audit_author_name
_audit_author_address
'keke wan'
;JiLin University
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H10 F6 N4 O5 Zn'
_chemical_formula_weight         553.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.737(7)
_cell_length_b                   7.4036(15)
_cell_length_c                   14.345(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.32(3)
_cell_angle_gamma                90
_cell_volume                     3811.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13122
_cell_measurement_theta_min      3.105
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.392
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            17580
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4330
_reflns_number_gt                3677
_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       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0196P)²+195.3755P] 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         4330
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2349
_refine_ls_wR_factor_gt          0.2313
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
Zn1 Zn 0.19328(2) 0.27438(13) 0.19996(6) 0.0191(2) Uani 1 1 d . . . . .
O1 O 0.16024(15) 0.1936(8) 0.2885(4) 0.0250(12) Uani 1 1 d . . . . .
O2 O 0.20392(15) -0.0177(8) 0.6529(4) 0.0228(12) Uani 1 1 d . . . . .
O3 O 0.20089(15) 0.4737(8) 0.7744(4) 0.0220(11) Uani 1 1 d . . . . .
O4 O 0.15189(16) 0.3292(9) 1.0926(4) 0.0263(13) Uani 1 1 d . . . . .
N1 N 0.20301(19) 0.0887(11) 0.4153(5) 0.0294(16) Uani 1 1 d . . . . .
N2 N 0.21570(18) 0.0325(11) 0.5087(5) 0.0271(16) Uani 1 1 d . . . . .
N3 N 0.20811(19) 0.4481(10) 0.9347(5) 0.0259(15) Uani 1 1 d . . . . .
N4 N 0.19720(19) 0.4140(11) 1.0200(4) 0.0259(15) Uani 1 1 d . . . . .
C1 C 0.1294(2) 0.1077(11) 0.5940(5) 0.0197(15) Uani 1 1 d . . . . .
H1B H 0.136024 0.058027 0.654831 0.024 Uiso 1 1 calc R U . . .
C2 C 0.0954(2) 0.1918(11) 0.5655(5) 0.0194(15) Uani 1 1 d . . . . .
C3 C 0.0843(2) 0.2508(12) 0.4716(6) 0.0240(16) Uani 1 1 d . . . . .
H3B H 0.060958 0.303457 0.451517 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1073(2) 0.2324(11) 0.4077(5) 0.0218(15) Uani 1 1 d . . . . .
H4B H 0.099299 0.269001 0.344651 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1426(2) 0.1586(11) 0.4386(5) 0.0185(15) Uani 1 1 d . . . . .
C6 C 0.1542(2) 0.0966(11) 0.5312(5) 0.0192(15) Uani 1 1 d . . . . .
C7 C 0.1686(2) 0.1472(11) 0.3755(5) 0.0198(15) Uani 1 1 d . . . . .
C8 C 0.1925(2) 0.0329(10) 0.5651(5) 0.0196(15) Uani 1 1 d . . . . .
C9 C 0.1265(2) 0.3474(11) 0.7494(5) 0.0208(15) Uani 1 1 d . . . . .
H9A H 0.134311 0.385472 0.695101 0.025 Uiso 1 1 calc R U . . .
C10 C 0.0928(2) 0.2621(11) 0.7403(5) 0.0218(15) Uani 1 1 d . . . . .
C11 C 0.0798(2) 0.2222(12) 0.8245(6) 0.0255(17) Uani 1 1 d . . . . .
H11A H 0.056529 0.169393 0.819367 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1013(2) 0.2605(12) 0.9144(5) 0.0226(16) Uani 1 1 d . . . . .
H12A H 0.092104 0.236324 0.968756 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1371(2) 0.3361(11) 0.9228(5) 0.0210(15) Uani 1 1 d . . . . .
C14 C 0.1493(2) 0.3781(11) 0.8397(5) 0.0209(15) Uani 1 1 d . . . . .
C15 C 0.1874(2) 0.4373(10) 0.8476(5) 0.0206(15) Uani 1 1 d . . . . .
C16 C 0.1629(2) 0.3626(11) 1.0149(5) 0.0220(16) Uani 1 1 d . . . . .
C17 C 0.0703(2) 0.2115(11) 0.6411(5) 0.0200(15) Uani 1 1 d . . . . .
C18 C 0.0408(2) 0.3618(15) 0.6112(6) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.0502(2) 0.0256(14) 0.6404(6) 0.032(2) Uani 1 1 d . . . . .
F1 F 0.05644(17) 0.5134(8) 0.5924(4) 0.0440(14) Uani 1 1 d . . . . .
F2 F 0.02282(17) 0.3978(11) 0.6811(4) 0.0552(19) Uani 1 1 d . . . . .
F3 F 0.01424(15) 0.3173(10) 0.5345(4) 0.0454(15) Uani 1 1 d . . . . .
F4 F 0.07369(18) -0.0962(9) 0.6861(4) 0.0472(15) Uani 1 1 d . . . . .
F5 F 0.02080(17) 0.0321(10) 0.6806(4) 0.0541(18) Uani 1 1 d . . . . .
F6 F 0.03770(16) -0.0352(9) 0.5520(4) 0.0445(15) Uani 1 1 d . . . . .
OW1 O 0.24792(16) 0.2500(9) 0.2716(4) 0.0319(14) 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
Zn1 O4 1.962(6) 1_554 ?
Zn1 O1 2.026(5) . ?
Zn1 OW1 2.059(6) . ?
Zn1 O2 2.081(6) 6 ?
Zn1 O3 2.138(6) 6_565 ?
O1 C7 1.267(9) . ?
O2 C8 1.295(9) . ?
O3 C15 1.281(9) . ?
O4 C16 1.288(9) . ?
N1 C7 1.344(10) . ?
N1 N2 1.385(9) . ?
N2 C8 1.296(10) . ?
N3 C15 1.319(10) . ?
N3 N4 1.390(9) . ?
N4 C16 1.304(11) . ?
C1 C2 1.377(11) . ?
C1 C6 1.413(10) . ?
C2 C3 1.392(10) . ?
C2 C17 1.572(9) . ?
C3 C4 1.380(11) . ?
C4 C5 1.389(11) . ?
C5 C6 1.385(10) . ?
C5 C7 1.451(10) . ?
C6 C8 1.465(10) . ?
C9 C10 1.371(11) . ?
C9 C14 1.403(10) . ?
C10 C11 1.421(10) . ?
C10 C17 1.530(10) . ?
C11 C12 1.390(11) . ?
C12 C13 1.411(11) . ?
C13 C14 1.394(11) . ?
C13 C16 1.465(10) . ?
C14 C15 1.450(11) . ?
C17 C18 1.550(12) . ?
C17 C19 1.561(12) . ?
C18 F1 1.316(12) . ?
C18 F2 1.339(10) . ?
C18 F3 1.346(10) . ?
C19 F4 1.322(12) . ?
C19 F5 1.329(10) . ?
C19 F6 1.332(10) . ?

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 Zn1 O1 94.9(2) 1_554 . ?
O4 Zn1 OW1 156.9(3) 1_554 . ?
O1 Zn1 OW1 108.2(2) . . ?
O4 Zn1 O2 95.9(2) 1_554 6 ?
O1 Zn1 O2 96.5(2) . 6 ?
OW1 Zn1 O2 81.4(2) . 6 ?
O4 Zn1 O3 102.0(2) 1_554 6_565 ?
O1 Zn1 O3 88.6(2) . 6_565 ?
OW1 Zn1 O3 79.5(2) . 6_565 ?
O2 Zn1 O3 160.9(2) 6 6_565 ?
C7 O1 Zn1 130.3(5) . . ?
C8 O2 Zn1 122.3(5) . 6_556 ?
C15 O3 Zn1 124.1(5) . 6_566 ?
C16 O4 Zn1 112.7(5) . 1_556 ?
C7 N1 N2 126.9(7) . . ?
C8 N2 N1 118.2(6) . . ?
C15 N3 N4 127.4(7) . . ?
C16 N4 N3 117.4(6) . . ?
C2 C1 C6 120.3(7) . . ?
C1 C2 C3 119.2(7) . . ?
C1 C2 C17 117.7(6) . . ?
C3 C2 C17 123.1(7) . . ?
C4 C3 C2 121.2(7) . . ?
C3 C4 C5 119.3(7) . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 C7 118.2(7) . . ?
C4 C5 C7 121.1(7) . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 C8 120.0(7) . . ?
C1 C6 C8 120.7(6) . . ?
O1 C7 N1 120.9(7) . . ?
O1 C7 C5 123.1(7) . . ?
N1 C7 C5 116.0(7) . . ?
O2 C8 N2 119.1(7) . . ?
O2 C8 C6 120.4(7) . . ?
N2 C8 C6 120.5(7) . . ?
C10 C9 C14 120.8(7) . . ?
C9 C10 C11 118.2(7) . . ?
C9 C10 C17 119.9(6) . . ?
C11 C10 C17 121.9(7) . . ?
C12 C11 C10 121.4(7) . . ?
C11 C12 C13 119.5(7) . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 C16 118.5(7) . . ?
C12 C13 C16 122.8(7) . . ?
C13 C14 C9 121.0(7) . . ?
C13 C14 C15 118.8(7) . . ?
C9 C14 C15 119.8(7) . . ?
O3 C15 N3 121.3(7) . . ?
O3 C15 C14 122.4(7) . . ?
N3 C15 C14 116.3(7) . . ?
O4 C16 N4 119.0(7) . . ?
O4 C16 C13 119.5(7) . . ?
N4 C16 C13 121.4(7) . . ?
C10 C17 C18 106.8(7) . . ?
C10 C17 C19 112.5(6) . . ?
C18 C17 C19 109.2(7) . . ?
C10 C17 C2 112.6(6) . . ?
C18 C17 C2 110.7(6) . . ?
C19 C17 C2 105.1(6) . . ?
F1 C18 F2 106.9(8) . . ?
F1 C18 F3 108.3(8) . . ?
F2 C18 F3 105.9(7) . . ?
F1 C18 C17 111.0(7) . . ?
F2 C18 C17 111.3(7) . . ?
F3 C18 C17 113.1(8) . . ?
F4 C19 F5 108.3(8) . . ?
F4 C19 F6 107.4(8) . . ?
F5 C19 F6 106.2(7) . . ?
F4 C19 C17 109.8(7) . . ?
F5 C19 C17 113.1(8) . . ?
F6 C19 C17 111.8(7) . . ?

_refine_diff_density_max         2.619
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.185

