# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_1_Cl
_audit_block_doi                 10.5517/ccdc.csd.cc26wsfb
_database_code_depnum_ccdc_archive 'CCDC 2052492'
loop_
_audit_author_name
_audit_author_address
'Li Zhu'
;Central China Normal University
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Cl Dy F2 N4 O2'
_chemical_formula_sum            'C30 H30 Cl Dy F2 N4 O2'
_chemical_formula_weight         714.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6403(5)
_cell_length_b                   18.2643(12)
_cell_length_c                   17.8656(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.179(2)
_cell_angle_gamma                90
_cell_volume                     2818.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.296
_cell_measurement_theta_min      2.608
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.441
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0834 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8046.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39684
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.505
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6734
_reflns_number_total             8601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+3.4433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C6(H6A,H6B), C17(H17A,H17B), C8(H8A,H8B), C7(H7A,H7B), C23(H23A,
 H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C3(H3), C22(H22), C4(H4), C30(H30), C20(H20), C26(H26),
 C11(H11), C15(H15), C27(H27), C14(H14)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.47946(2) 0.23192(2) 0.47941(2) 0.02897(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48940(12) 0.21957(7) 0.33137(6) 0.0588(3) Uani 1 1 d . . . . .
O1 O 0.3567(3) 0.33400(13) 0.49022(13) 0.0367(5) Uani 1 1 d . . . . .
O2 O 0.5907(3) 0.13083(13) 0.51410(14) 0.0383(5) Uani 1 1 d . . . . .
F1 F 1.0289(3) 0.33248(15) 0.32221(13) 0.0629(7) Uani 1 1 d . . . . .
F2 F -0.0685(3) 0.13089(17) 0.31629(15) 0.0727(8) Uani 1 1 d . . . . .
N3 N 0.3158(3) 0.21261(14) 0.59847(15) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.6353(3) 0.26992(15) 0.59864(14) 0.0288(5) Uani 1 1 d . . . . .
N1 N 0.7328(3) 0.30368(16) 0.45644(16) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.2229(3) 0.16458(15) 0.45693(16) 0.0347(6) Uani 1 1 d . . . . .
C5 C 0.7873(4) 0.34566(18) 0.51290(19) 0.0320(7) Uani 1 1 d . . . . .
C24 C 0.2334(4) 0.34567(18) 0.60776(19) 0.0316(7) Uani 1 1 d . . . . .
C9 C 0.7711(4) 0.21982(18) 0.6118(2) 0.0342(7) Uani 1 1 d . . . . .
H9A H 0.833864 0.220314 0.567398 0.041 Uiso 1 1 calc R U . . .
H9B H 0.833800 0.239476 0.652705 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1580(4) 0.13246(18) 0.5168(2) 0.0333(7) Uani 1 1 d . . . . .
C6 C 0.6974(4) 0.34387(18) 0.58417(19) 0.0352(7) Uani 1 1 d . . . . .
H6A H 0.764300 0.358570 0.625749 0.042 Uiso 1 1 calc R U . . .
H6B H 0.612476 0.378528 0.580514 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7323(4) 0.14182(19) 0.6297(2) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.2462(4) 0.13918(18) 0.5900(2) 0.0366(8) Uani 1 1 d . . . . .
H17A H 0.176809 0.130266 0.631034 0.044 Uiso 1 1 calc R U . . .
H17B H 0.327264 0.102444 0.592308 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4135(4) 0.2138(2) 0.66770(19) 0.0359(8) Uani 1 1 d . . . . .
H8A H 0.462517 0.166354 0.674097 0.043 Uiso 1 1 calc R U . . .
H8B H 0.347917 0.221934 0.710319 0.043 Uiso 1 1 calc R U . . .
C1 C 0.8137(4) 0.3005(2) 0.3933(2) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.777754 0.271630 0.353700 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3111(4) 0.37618(19) 0.54658(19) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.5377(4) 0.2725(2) 0.66677(18) 0.0353(7) Uani 1 1 d . . . . .
H7A H 0.488678 0.320146 0.669528 0.042 Uiso 1 1 calc R U . . .
H7B H 0.604106 0.266913 0.710848 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1862(4) 0.26664(19) 0.6042(2) 0.0342(7) Uani 1 1 d . . . . .
H23A H 0.128197 0.255308 0.648650 0.041 Uiso 1 1 calc R U . . .
H23B H 0.116900 0.260086 0.561311 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0166(4) 0.0968(2) 0.5112(2) 0.0413(8) Uani 1 1 d . . . . .
H19 H -0.024549 0.073950 0.552860 0.050 Uiso 1 1 calc R U . . .
C3 C 1.0036(4) 0.3845(2) 0.4415(2) 0.0418(9) Uani 1 1 d . . . . .
H3 H 1.093000 0.412139 0.435706 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1463(4) 0.1628(2) 0.3911(2) 0.0408(8) Uani 1 1 d . . . . .
H22 H 0.189744 0.184554 0.349395 0.049 Uiso 1 1 calc R U . . .
C4 C 0.9197(4) 0.38735(19) 0.5068(2) 0.0361(8) Uani 1 1 d . . . . .
H4 H 0.952460 0.417154 0.546258 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0048(4) 0.1293(2) 0.3842(2) 0.0452(9) Uani 1 1 d . . . . .
C30 C 0.1970(4) 0.3894(2) 0.6684(2) 0.0396(8) Uani 1 1 d . . . . .
H30 H 0.146501 0.368406 0.708580 0.048 Uiso 1 1 calc R U . . .
C2 C 0.9491(4) 0.3394(2) 0.3860(2) 0.0421(8) Uani 1 1 d . . . . .
C20 C -0.0626(4) 0.0955(2) 0.4433(2) 0.0462(9) Uani 1 1 d . . . . .
H20 H -0.158211 0.072486 0.438117 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3395(4) 0.4511(2) 0.5476(2) 0.0408(8) Uani 1 1 d . . . . .
H26 H 0.383250 0.473238 0.506197 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6474(4) 0.10035(19) 0.5770(2) 0.0367(8) Uani 1 1 d . . . . .
C11 C 0.7846(4) 0.1103(2) 0.6958(2) 0.0432(9) Uani 1 1 d . . . . .
H11 H 0.840395 0.138780 0.730000 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6207(5) 0.0265(2) 0.5934(2) 0.0477(9) Uani 1 1 d . . . . .
H15 H 0.566913 -0.002817 0.559231 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3035(5) 0.4932(2) 0.6094(3) 0.0492(10) Uani 1 1 d . . . . .
H27 H 0.327420 0.542858 0.609286 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2331(5) 0.4634(2) 0.6714(2) 0.0468(9) Uani 1 1 d . . . . .
C14 C 0.6741(5) -0.0030(2) 0.6605(3) 0.0555(11) Uani 1 1 d . . . . .
H14 H 0.653663 -0.051928 0.670567 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7565(5) 0.0374(2) 0.7129(3) 0.0526(10) Uani 1 1 d . . . . .
C29 C 0.1996(7) 0.5093(3) 0.7397(3) 0.0769(15) Uani 1 1 d . . . . .
H29A H 0.119545 0.544024 0.727591 0.115 Uiso 1 1 calc R U . . .
H29B H 0.291742 0.534834 0.755361 0.115 Uiso 1 1 calc R U . . .
H29C H 0.166178 0.478028 0.779428 0.115 Uiso 1 1 calc R U . . .
C13 C 0.8099(7) 0.0061(3) 0.7876(3) 0.0859(18) Uani 1 1 d . . . . .
H13A H 0.883354 -0.032402 0.779424 0.129 Uiso 1 1 calc R U . . .
H13B H 0.722404 -0.013280 0.813335 0.129 Uiso 1 1 calc R U . . .
H13C H 0.857564 0.043940 0.817286 0.129 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cl1 2.6576(10) . ?
Dy1 O1 2.156(2) . ?
Dy1 O2 2.166(2) . ?
Dy1 N3 2.602(3) . ?
Dy1 N2 2.591(3) . ?
Dy1 N1 2.591(3) . ?
Dy1 N4 2.560(3) . ?
O1 C25 1.334(4) . ?
O2 C16 1.337(4) . ?
F1 C2 1.351(4) . ?
F2 C21 1.358(4) . ?
N3 C17 1.476(4) . ?
N3 C8 1.483(4) . ?
N3 C23 1.498(4) . ?
N2 C9 1.502(4) . ?
N2 C6 1.478(4) . ?
N2 C7 1.495(4) . ?
N1 C5 1.344(4) . ?
N1 C1 1.341(4) . ?
N4 C18 1.352(4) . ?
N4 C22 1.338(4) . ?
C5 C6 1.506(5) . ?
C5 C4 1.380(5) . ?
C24 C25 1.409(5) . ?
C24 C23 1.501(5) . ?
C24 C30 1.388(5) . ?
C9 C10 1.500(5) . ?
C18 C17 1.506(5) . ?
C18 C19 1.386(5) . ?
C10 C16 1.404(5) . ?
C10 C11 1.382(5) . ?
C8 C7 1.517(5) . ?
C1 C2 1.377(5) . ?
C25 C26 1.390(5) . ?
C19 C20 1.380(5) . ?
C3 C4 1.388(5) . ?
C3 C2 1.365(5) . ?
C22 C21 1.371(5) . ?
C21 C20 1.364(6) . ?
C30 C28 1.388(5) . ?
C26 C27 1.387(6) . ?
C16 C15 1.401(5) . ?
C11 C12 1.387(5) . ?
C15 C14 1.383(6) . ?
C27 C28 1.386(6) . ?
C28 C29 1.512(6) . ?
C14 C12 1.379(6) . ?
C12 C13 1.515(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Cl1 100.87(7) . . ?
O1 Dy1 O2 158.09(9) . . ?
O1 Dy1 N3 76.54(8) . . ?
O1 Dy1 N2 86.73(9) . . ?
O1 Dy1 N1 89.75(9) . . ?
O1 Dy1 N4 90.20(9) . . ?
O2 Dy1 Cl1 100.90(7) . . ?
O2 Dy1 N3 84.03(9) . . ?
O2 Dy1 N2 76.88(9) . . ?
O2 Dy1 N1 96.03(9) . . ?
O2 Dy1 N4 90.75(9) . . ?
N3 Dy1 Cl1 146.22(6) . . ?
N2 Dy1 Cl1 144.49(6) . . ?
N2 Dy1 N3 69.29(8) . . ?
N2 Dy1 N1 64.43(8) . . ?
N1 Dy1 Cl1 80.83(7) . . ?
N1 Dy1 N3 132.30(9) . . ?
N4 Dy1 Cl1 81.30(7) . . ?
N4 Dy1 N3 65.14(9) . . ?
N4 Dy1 N2 133.74(9) . . ?
N4 Dy1 N1 161.79(9) . . ?
C25 O1 Dy1 136.1(2) . . ?
C16 O2 Dy1 138.4(2) . . ?
C17 N3 Dy1 105.46(19) . . ?
C17 N3 C8 108.8(3) . . ?
C17 N3 C23 107.6(2) . . ?
C8 N3 Dy1 111.72(18) . . ?
C8 N3 C23 110.3(3) . . ?
C23 N3 Dy1 112.72(19) . . ?
C9 N2 Dy1 110.86(19) . . ?
C6 N2 Dy1 106.57(19) . . ?
C6 N2 C9 107.4(2) . . ?
C6 N2 C7 109.1(3) . . ?
C7 N2 Dy1 112.66(18) . . ?
C7 N2 C9 110.1(3) . . ?
C5 N1 Dy1 117.0(2) . . ?
C1 N1 Dy1 124.6(2) . . ?
C1 N1 C5 118.4(3) . . ?
C18 N4 Dy1 117.2(2) . . ?
C22 N4 Dy1 124.1(2) . . ?
C22 N4 C18 118.6(3) . . ?
N1 C5 C6 116.3(3) . . ?
N1 C5 C4 122.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
C25 C24 C23 118.7(3) . . ?
C30 C24 C25 119.8(3) . . ?
C30 C24 C23 121.4(3) . . ?
C10 C9 N2 115.8(3) . . ?
N4 C18 C17 116.2(3) . . ?
N4 C18 C19 121.7(3) . . ?
C19 C18 C17 122.1(3) . . ?
N2 C6 C5 111.3(3) . . ?
C16 C10 C9 119.0(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C16 120.4(3) . . ?
N3 C17 C18 111.1(3) . . ?
N3 C8 C7 113.1(3) . . ?
N1 C1 C2 121.0(3) . . ?
O1 C25 C24 120.7(3) . . ?
O1 C25 C26 121.6(3) . . ?
C26 C25 C24 117.8(3) . . ?
N2 C7 C8 113.4(3) . . ?
N3 C23 C24 115.7(3) . . ?
C20 C19 C18 119.4(4) . . ?
C2 C3 C4 117.0(3) . . ?
N4 C22 C21 120.9(3) . . ?
C5 C4 C3 119.6(3) . . ?
F2 C21 C22 118.0(4) . . ?
F2 C21 C20 120.2(3) . . ?
C20 C21 C22 121.8(4) . . ?
C28 C30 C24 122.4(4) . . ?
F1 C2 C1 118.7(3) . . ?
F1 C2 C3 119.6(3) . . ?
C3 C2 C1 121.6(3) . . ?
C21 C20 C19 117.4(3) . . ?
C27 C26 C25 120.9(4) . . ?
O2 C16 C10 121.1(3) . . ?
O2 C16 C15 121.2(3) . . ?
C15 C16 C10 117.7(3) . . ?
C10 C11 C12 122.2(4) . . ?
C14 C15 C16 120.2(4) . . ?
C28 C27 C26 121.9(4) . . ?
C30 C28 C29 121.5(4) . . ?
C27 C28 C30 117.0(4) . . ?
C27 C28 C29 121.5(4) . . ?
C12 C14 C15 122.6(4) . . ?
C11 C12 C13 120.4(4) . . ?
C14 C12 C11 117.0(4) . . ?
C14 C12 C13 122.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_YCl3
_database_code_depnum_ccdc_archive 'CCDC 2092267'
loop_
_audit_author_name
_audit_author_address
'Li Zhu'
;Central China Normal University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Cl F2 N4 O2 Y'
_chemical_formula_sum            'C30 H30 Cl F2 N4 O2 Y'
_chemical_formula_weight         640.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6179(13)
_cell_length_b                   18.254(3)
_cell_length_c                   17.868(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.093(2)
_cell_angle_gamma                90
_cell_volume                     2810.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.6361.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19332
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.595
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4085
_reflns_number_total             4955
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+0.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,H15B), C23(H23A,
 H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C17(H17), C20(H20),
 C21(H21), C25(H25), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.52008(3) 0.76786(2) 0.52013(2) 0.02564(9) Uani 1 1 d . . . . .
Cl1 Cl 0.51029(9) 0.78006(5) 0.66747(4) 0.0538(2) Uani 1 1 d . . . . .
F1 F -0.0297(2) 0.66809(11) 0.67773(9) 0.0588(5) Uani 1 1 d . . . . .
F2 F 1.0681(2) 0.86836(12) 0.68336(10) 0.0673(6) Uani 1 1 d . . . . .
O1 O 0.4088(2) 0.86852(10) 0.48549(9) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.6425(2) 0.66569(10) 0.50923(9) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.2674(2) 0.69657(12) 0.54371(11) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.3643(2) 0.72997(11) 0.40140(11) 0.0260(4) Uani 1 1 d . . . . .
N3 N 0.6834(2) 0.78740(11) 0.40173(11) 0.0262(5) Uani 1 1 d . . . . .
N4 N 0.7759(2) 0.83495(12) 0.54284(11) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.1858(3) 0.69943(15) 0.60699(14) 0.0340(6) Uani 1 1 d . . . . .
H1 H 0.221647 0.728223 0.646634 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0514(3) 0.66082(16) 0.61406(14) 0.0363(6) Uani 1 1 d . . . . .
C3 C -0.0047(3) 0.61570(16) 0.55903(15) 0.0390(7) Uani 1 1 d . . . . .
H3 H -0.094759 0.588374 0.564951 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0797(3) 0.61278(14) 0.49374(14) 0.0326(6) Uani 1 1 d . . . . .
H4 H 0.046898 0.582829 0.454425 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2120(3) 0.65425(13) 0.48727(13) 0.0272(5) Uani 1 1 d . . . . .
C6 C 0.3022(3) 0.65604(14) 0.41595(14) 0.0305(6) Uani 1 1 d . . . . .
H6A H 0.387363 0.621388 0.419570 0.037 Uiso 1 1 calc R U . . .
H6B H 0.235140 0.641282 0.374425 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4615(3) 0.72715(15) 0.33345(13) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.394889 0.732443 0.289409 0.039 Uiso 1 1 calc R U . . .
H7B H 0.511018 0.679518 0.330876 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5856(3) 0.78618(15) 0.33234(13) 0.0325(6) Uani 1 1 d . . . . .
H8A H 0.651530 0.778126 0.289718 0.039 Uiso 1 1 calc R U . . .
H8B H 0.536121 0.833556 0.325961 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7532(3) 0.86129(14) 0.41040(14) 0.0334(6) Uani 1 1 d . . . . .
H9A H 0.671893 0.898023 0.408105 0.040 Uiso 1 1 calc R U . . .
H9B H 0.823241 0.870351 0.369566 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8406(3) 0.86766(13) 0.48365(14) 0.0294(6) Uani 1 1 d . . . . .
C11 C 0.9822(3) 0.90332(15) 0.48936(15) 0.0356(6) Uani 1 1 d . . . . .
H11 H 1.022886 0.926539 0.447772 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0627(3) 0.90438(16) 0.55669(17) 0.0430(7) Uani 1 1 d . . . . .
H12 H 1.158576 0.927391 0.561693 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9952(3) 0.87006(16) 0.61588(16) 0.0417(7) Uani 1 1 d . . . . .
C14 C 0.8535(3) 0.83644(15) 0.60842(14) 0.0367(6) Uani 1 1 d . . . . .
H14 H 0.810278 0.814132 0.649916 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2284(3) 0.78001(14) 0.38826(14) 0.0316(6) Uani 1 1 d . . . . .
H15A H 0.165917 0.760368 0.347236 0.038 Uiso 1 1 calc R U . . .
H15B H 0.165093 0.779291 0.432561 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2664(3) 0.85787(14) 0.37068(14) 0.0307(6) Uani 1 1 d . . . . .
C17 C 0.2136(3) 0.88932(16) 0.30431(15) 0.0392(7) Uani 1 1 d . . . . .
H17 H 0.157287 0.860818 0.270262 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2424(4) 0.96226(17) 0.28731(17) 0.0475(8) Uani 1 1 d . . . . .
C19 C 0.1880(5) 0.9946(2) 0.2133(2) 0.0825(13) Uani 1 1 d . . . . .
H19A H 0.136146 0.957546 0.184103 0.124 Uiso 1 1 calc R U . . .
H19B H 0.275782 1.012589 0.186632 0.124 Uiso 1 1 calc R U . . .
H19C H 0.117529 1.034234 0.222391 0.124 Uiso 1 1 calc R U . . .
C20 C 0.3244(4) 1.00330(16) 0.33978(18) 0.0506(8) Uani 1 1 d . . . . .
H20 H 0.344384 1.052380 0.329883 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3773(3) 0.97328(16) 0.40649(17) 0.0431(7) Uani 1 1 d . . . . .
H21 H 0.430464 1.002700 0.440858 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3524(3) 0.89987(15) 0.42317(14) 0.0339(6) Uani 1 1 d . . . . .
C23 C 0.8135(3) 0.73345(14) 0.39566(15) 0.0301(6) Uani 1 1 d . . . . .
H23A H 0.871388 0.744942 0.351128 0.036 Uiso 1 1 calc R U . . .
H23B H 0.883206 0.740051 0.438415 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7672(3) 0.65462(14) 0.39208(13) 0.0280(5) Uani 1 1 d . . . . .
C25 C 0.8041(3) 0.61089(15) 0.33107(14) 0.0358(6) Uani 1 1 d . . . . .
H25 H 0.854500 0.631995 0.290870 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7680(3) 0.53657(16) 0.32837(16) 0.0430(7) Uani 1 1 d . . . . .
C27 C 0.8019(5) 0.49140(19) 0.26009(18) 0.0718(11) Uani 1 1 d . . . . .
H27A H 0.838394 0.522764 0.221049 0.108 Uiso 1 1 calc R U . . .
H27B H 0.708938 0.466966 0.243335 0.108 Uiso 1 1 calc R U . . .
H27C H 0.880080 0.455653 0.272353 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6981(3) 0.50659(15) 0.39031(16) 0.0437(7) Uani 1 1 d . . . . .
H28 H 0.675452 0.456771 0.390555 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6607(3) 0.54856(15) 0.45195(15) 0.0367(6) Uani 1 1 d . . . . .
H29 H 0.616320 0.526330 0.493207 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6889(3) 0.62393(14) 0.45285(13) 0.0293(6) 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
Y1 Cl1 2.6451(8) . ?
Y1 O1 2.1578(18) . ?
Y1 O2 2.1535(18) . ?
Y1 N1 2.578(2) . ?
Y1 N2 2.5834(19) . ?
Y1 N3 2.588(2) . ?
Y1 N4 2.548(2) . ?
F1 C2 1.353(3) . ?
F2 C13 1.349(3) . ?
O1 C22 1.335(3) . ?
O2 C30 1.331(3) . ?
N1 C1 1.344(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.476(3) . ?
N2 C7 1.489(3) . ?
N2 C15 1.500(3) . ?
N3 C8 1.486(3) . ?
N3 C9 1.484(3) . ?
N3 C23 1.498(3) . ?
N4 C10 1.345(3) . ?
N4 C14 1.339(3) . ?
C1 C2 1.364(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.506(3) . ?
C7 C8 1.519(4) . ?
C9 C10 1.502(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.368(4) . ?
C13 C14 1.371(4) . ?
C15 C16 1.493(4) . ?
C16 C17 1.387(3) . ?
C16 C22 1.411(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.514(4) . ?
C18 C20 1.383(4) . ?
C20 C21 1.381(4) . ?
C21 C22 1.390(4) . ?
C23 C24 1.494(3) . ?
C24 C25 1.393(4) . ?
C24 C30 1.406(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.506(4) . ?
C26 C28 1.383(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.397(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 Y1 Cl1 101.03(5) . . ?
O1 Y1 N1 96.00(7) . . ?
O1 Y1 N2 76.77(6) . . ?
O1 Y1 N3 83.91(7) . . ?
O1 Y1 N4 90.85(7) . . ?
O2 Y1 Cl1 100.83(5) . . ?
O2 Y1 O1 158.02(7) . . ?
O2 Y1 N1 89.69(7) . . ?
O2 Y1 N2 86.66(6) . . ?
O2 Y1 N3 76.71(6) . . ?
O2 Y1 N4 90.38(7) . . ?
N1 Y1 Cl1 80.61(5) . . ?
N1 Y1 N2 64.64(6) . . ?
N1 Y1 N3 132.64(6) . . ?
N2 Y1 Cl1 144.49(5) . . ?
N2 Y1 N3 69.38(6) . . ?
N3 Y1 Cl1 146.12(5) . . ?
N4 Y1 Cl1 81.08(5) . . ?
N4 Y1 N1 161.37(6) . . ?
N4 Y1 N2 133.96(7) . . ?
N4 Y1 N3 65.25(6) . . ?
C22 O1 Y1 139.19(16) . . ?
C30 O2 Y1 136.00(15) . . ?
C1 N1 Y1 125.08(17) . . ?
C1 N1 C5 117.9(2) . . ?
C5 N1 Y1 117.02(16) . . ?
C6 N2 Y1 106.52(14) . . ?
C6 N2 C7 108.86(19) . . ?
C6 N2 C15 107.45(19) . . ?
C7 N2 Y1 112.78(14) . . ?
C7 N2 C15 110.07(19) . . ?
C15 N2 Y1 110.94(14) . . ?
C8 N3 Y1 111.78(14) . . ?
C8 N3 C23 110.08(19) . . ?
C9 N3 Y1 105.40(14) . . ?
C9 N3 C8 108.84(19) . . ?
C9 N3 C23 107.64(19) . . ?
C23 N3 Y1 112.84(14) . . ?
C10 N4 Y1 117.31(16) . . ?
C14 N4 Y1 124.45(17) . . ?
C14 N4 C10 118.1(2) . . ?
N1 C1 C2 121.1(2) . . ?
F1 C2 C1 118.7(2) . . ?
F1 C2 C3 118.9(2) . . ?
C3 C2 C1 122.4(3) . . ?
C2 C3 C4 116.4(3) . . ?
C5 C4 C3 119.9(2) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 121.7(2) . . ?
N2 C6 C5 111.3(2) . . ?
N2 C7 C8 113.2(2) . . ?
N3 C8 C7 112.8(2) . . ?
N3 C9 C10 110.9(2) . . ?
N4 C10 C9 116.2(2) . . ?
N4 C10 C11 121.9(2) . . ?
C11 C10 C9 121.8(2) . . ?
C12 C11 C10 119.9(3) . . ?
C13 C12 C11 117.0(3) . . ?
F2 C13 C12 120.3(3) . . ?
F2 C13 C14 118.4(3) . . ?
C12 C13 C14 121.4(3) . . ?
N4 C14 C13 121.6(3) . . ?
C16 C15 N2 116.0(2) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 C22 120.2(3) . . ?
C22 C16 C15 119.5(2) . . ?
C16 C17 C18 121.8(3) . . ?
C17 C18 C19 120.7(3) . . ?
C20 C18 C17 117.5(3) . . ?
C20 C18 C19 121.7(3) . . ?
C21 C20 C18 121.7(3) . . ?
C20 C21 C22 121.2(3) . . ?
O1 C22 C16 120.0(2) . . ?
O1 C22 C21 122.5(2) . . ?
C21 C22 C16 117.6(2) . . ?
C24 C23 N3 115.9(2) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 C30 119.8(2) . . ?
C30 C24 C23 118.9(2) . . ?
C26 C25 C24 122.1(3) . . ?
C25 C26 C27 121.0(3) . . ?
C28 C26 C25 117.3(3) . . ?
C28 C26 C27 121.7(3) . . ?
C26 C28 C29 121.9(3) . . ?
C28 C29 C30 120.7(3) . . ?
O2 C30 C24 120.8(2) . . ?
O2 C30 C29 121.2(2) . . ?
C29 C30 C24 118.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_audit_block_doi                 10.5517/ccdc.csd.cc26wsgc
_database_code_depnum_ccdc_archive 'CCDC 2052493'
loop_
_audit_author_name
_audit_author_address
'Li Zhu'
;Central China Normal University
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-05-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Br Dy F2 N4 O2'
_chemical_formula_sum            'C30 H30 Br Dy F2 N4 O2'
_chemical_formula_weight         758.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.6384(3)
_cell_length_b                   18.2435(7)
_cell_length_c                   17.9368(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.3200(10)
_cell_angle_gamma                90
_cell_volume                     2825.99(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    296.25
_cell_measurement_theta_max      30.206
_cell_measurement_theta_min      2.505
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7313.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31473
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         2.505
_diffrn_ambient_temperature      296.25
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6398
_reflns_number_total             8666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+5.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C23(H23A,H23B), C16(H16A,H16B), C15(H15A,H15B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C4(H4), C26(H26), C22(H22), C29(H29), C9(H9), C20(H20),
 C3(H3), C13(H13), C27(H27), C12(H12)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.52168(2) 0.23284(2) 0.51823(2) 0.02572(6) Uani 1 1 d . . . . .
Br1 Br 0.51567(6) 0.22210(4) 0.67592(3) 0.05023(16) Uani 1 1 d . . . . .
O1 O 0.6425(4) 0.33568(18) 0.50805(17) 0.0354(7) Uani 1 1 d . . . . .
F1 F -0.0303(4) 0.3321(2) 0.67491(16) 0.0596(9) Uani 1 1 d . . . . .
O2 O 0.4120(4) 0.13133(18) 0.48490(16) 0.0348(7) Uani 1 1 d . . . . .
N1 N 0.2651(4) 0.3027(2) 0.54181(19) 0.0324(8) Uani 1 1 d . . . . .
N2 N 0.3642(4) 0.2702(2) 0.40024(18) 0.0272(7) Uani 1 1 d . . . . .
N3 N 0.6841(4) 0.2144(2) 0.39962(18) 0.0275(8) Uani 1 1 d . . . . .
F2 F 1.0738(4) 0.1288(2) 0.67908(18) 0.0700(11) Uani 1 1 d . . . . .
N4 N 0.7796(4) 0.1654(2) 0.5397(2) 0.0330(8) Uani 1 1 d . . . . .
C5 C 0.2111(5) 0.3452(3) 0.4855(2) 0.0298(9) Uani 1 1 d . . . . .
C24 C 0.7637(5) 0.3481(3) 0.3915(2) 0.0299(9) Uani 1 1 d . . . . .
C6 C 0.3002(5) 0.3442(3) 0.4146(2) 0.0321(10) Uani 1 1 d . . . . .
H6A H 0.232519 0.358498 0.373222 0.039 Uiso 1 1 calc R U . . .
H6B H 0.384192 0.379366 0.418220 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2300(5) 0.2192(3) 0.3871(2) 0.0314(10) Uani 1 1 d . . . . .
H7A H 0.166789 0.219707 0.431138 0.038 Uiso 1 1 calc R U . . .
H7B H 0.167133 0.238205 0.346036 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6879(5) 0.3773(3) 0.4524(2) 0.0289(9) Uani 1 1 d . . . . .
C23 C 0.8127(5) 0.2688(3) 0.3942(2) 0.0315(9) Uani 1 1 d . . . . .
H23A H 0.870234 0.258160 0.349620 0.038 Uiso 1 1 calc R U . . .
H23B H 0.882781 0.262144 0.436657 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5845(5) 0.2159(3) 0.3306(2) 0.0339(10) Uani 1 1 d . . . . .
H16A H 0.535969 0.168360 0.324018 0.041 Uiso 1 1 calc R U . . .
H16B H 0.649294 0.224580 0.288071 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4601(5) 0.2740(3) 0.3322(2) 0.0328(10) Uani 1 1 d . . . . .
H15A H 0.508339 0.321924 0.329781 0.039 Uiso 1 1 calc R U . . .
H15B H 0.393100 0.268547 0.288401 0.039 Uiso 1 1 calc R U . . .
C1 C 0.1839(5) 0.2994(3) 0.6044(3) 0.0374(11) Uani 1 1 d . . . . .
H1 H 0.218554 0.269604 0.643367 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3561(5) 0.0999(3) 0.4221(2) 0.0326(10) Uani 1 1 d . . . . .
C18 C 0.8427(5) 0.1336(2) 0.4804(2) 0.0311(9) Uani 1 1 d . . . . .
C8 C 0.2701(5) 0.1416(3) 0.3702(2) 0.0315(10) Uani 1 1 d . . . . .
C19 C 0.9831(5) 0.0973(3) 0.4853(3) 0.0380(10) Uani 1 1 d . . . . .
H19 H 1.022702 0.074827 0.443236 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0789(5) 0.3876(3) 0.4920(3) 0.0346(10) Uani 1 1 d . . . . .
H4 H 0.046812 0.417790 0.452891 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6593(5) 0.4531(3) 0.4527(3) 0.0370(11) Uani 1 1 d . . . . .
H26 H 0.616424 0.474977 0.494246 0.044 Uiso 1 1 calc R U . . .
C22 C 0.8590(6) 0.1626(3) 0.6057(3) 0.0397(11) Uani 1 1 d . . . . .
H22 H 0.817502 0.184703 0.647456 0.048 Uiso 1 1 calc R U . . .
C2 C 0.0496(5) 0.3395(3) 0.6120(2) 0.0390(11) Uani 1 1 d . . . . .
C29 C 0.7997(5) 0.3926(3) 0.3312(3) 0.0373(11) Uani 1 1 d . . . . .
H29 H 0.849357 0.371803 0.290891 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7543(5) 0.1405(3) 0.4077(3) 0.0346(10) Uani 1 1 d . . . . .
H17A H 0.823620 0.131796 0.366856 0.041 Uiso 1 1 calc R U . . .
H17B H 0.673427 0.103637 0.405300 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2165(6) 0.1095(3) 0.3038(3) 0.0403(11) Uani 1 1 d . . . . .
H9 H 0.160297 0.137901 0.269721 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0649(6) 0.0942(3) 0.5525(3) 0.0494(14) Uani 1 1 d . . . . .
H20 H 1.159935 0.070470 0.557071 0.059 Uiso 1 1 calc R U . . .
C3 C -0.0044(6) 0.3850(3) 0.5560(3) 0.0403(12) Uani 1 1 d . . . . .
H3 H -0.093696 0.412817 0.561331 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3822(6) 0.0264(3) 0.4061(3) 0.0434(12) Uani 1 1 d . . . . .
H13 H 0.436486 -0.002658 0.440336 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6949(6) 0.4957(3) 0.3911(3) 0.0450(12) Uani 1 1 d . . . . .
H27 H 0.671173 0.545389 0.391508 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7646(6) 0.4662(3) 0.3291(3) 0.0461(13) Uani 1 1 d . . . . .
C21 C 0.9980(6) 0.1280(3) 0.6120(3) 0.0439(12) Uani 1 1 d . . . . .
C10 C 0.2449(6) 0.0362(3) 0.2872(3) 0.0478(13) Uani 1 1 d . . . . .
C12 C 0.3283(7) -0.0039(3) 0.3398(3) 0.0515(14) Uani 1 1 d . . . . .
H12 H 0.348880 -0.052955 0.330259 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7978(9) 0.5121(4) 0.2618(3) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.878140 0.546667 0.274062 0.106 Uiso 1 1 calc R U . . .
H30B H 0.705681 0.537878 0.246378 0.106 Uiso 1 1 calc R U . . .
H30C H 0.830724 0.480936 0.222077 0.106 Uiso 1 1 calc R U . . .
C11 C 0.1926(9) 0.0041(4) 0.2139(4) 0.075(2) Uani 1 1 d . . . . .
H11A H 0.131079 0.039471 0.186831 0.112 Uiso 1 1 calc R U . . .
H11B H 0.131850 -0.038973 0.222518 0.112 Uiso 1 1 calc R U . . .
H11C H 0.281367 -0.008627 0.185399 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Br1 2.8369(5) . ?
Dy1 O1 2.157(3) . ?
Dy1 O2 2.158(3) . ?
Dy1 N1 2.600(4) . ?
Dy1 N2 2.581(3) . ?
Dy1 N3 2.597(3) . ?
Dy1 N4 2.566(4) . ?
O1 C25 1.321(5) . ?
F1 C2 1.344(5) . ?
O2 C14 1.343(5) . ?
N1 C5 1.348(5) . ?
N1 C1 1.338(6) . ?
N2 C6 1.483(6) . ?
N2 C7 1.501(5) . ?
N2 C15 1.493(5) . ?
N3 C23 1.496(6) . ?
N3 C16 1.491(5) . ?
N3 C17 1.484(6) . ?
F2 C21 1.357(5) . ?
N4 C18 1.339(6) . ?
N4 C22 1.355(5) . ?
C5 C6 1.501(6) . ?
C5 C4 1.386(6) . ?
C24 C25 1.393(6) . ?
C24 C23 1.506(6) . ?
C24 C29 1.393(6) . ?
C7 C8 1.489(7) . ?
C25 C26 1.405(7) . ?
C16 C15 1.510(7) . ?
C1 C2 1.381(7) . ?
C14 C8 1.402(6) . ?
C14 C13 1.391(7) . ?
C18 C19 1.383(6) . ?
C18 C17 1.501(6) . ?
C8 C9 1.396(6) . ?
C19 C20 1.384(7) . ?
C4 C3 1.369(7) . ?
C26 C27 1.390(7) . ?
C22 C21 1.359(7) . ?
C2 C3 1.376(7) . ?
C29 C28 1.378(8) . ?
C9 C10 1.393(8) . ?
C20 C21 1.372(8) . ?
C13 C12 1.381(7) . ?
C27 C28 1.385(8) . ?
C28 C30 1.501(7) . ?
C10 C12 1.383(8) . ?
C10 C11 1.500(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Br1 99.47(8) . . ?
O1 Dy1 O2 158.93(12) . . ?
O1 Dy1 N1 90.17(13) . . ?
O1 Dy1 N2 87.00(12) . . ?
O1 Dy1 N3 76.82(12) . . ?
O1 Dy1 N4 90.56(13) . . ?
O2 Dy1 Br1 101.47(8) . . ?
O2 Dy1 N1 95.46(13) . . ?
O2 Dy1 N2 77.28(11) . . ?
O2 Dy1 N3 84.48(12) . . ?
O2 Dy1 N4 90.26(12) . . ?
N1 Dy1 Br1 80.59(8) . . ?
N2 Dy1 Br1 144.52(8) . . ?
N2 Dy1 N1 64.44(11) . . ?
N2 Dy1 N3 69.33(10) . . ?
N3 Dy1 Br1 146.14(7) . . ?
N3 Dy1 N1 132.48(11) . . ?
N4 Dy1 Br1 81.55(8) . . ?
N4 Dy1 N1 162.00(11) . . ?
N4 Dy1 N2 133.56(11) . . ?
N4 Dy1 N3 65.00(11) . . ?
C25 O1 Dy1 135.8(3) . . ?
C14 O2 Dy1 138.2(3) . . ?
C5 N1 Dy1 116.2(3) . . ?
C1 N1 Dy1 125.4(3) . . ?
C1 N1 C5 118.4(4) . . ?
C6 N2 Dy1 106.8(2) . . ?
C6 N2 C7 107.6(3) . . ?
C6 N2 C15 108.4(3) . . ?
C7 N2 Dy1 110.8(2) . . ?
C15 N2 Dy1 113.0(2) . . ?
C15 N2 C7 110.0(3) . . ?
C23 N3 Dy1 112.6(2) . . ?
C16 N3 Dy1 111.4(2) . . ?
C16 N3 C23 110.4(3) . . ?
C17 N3 Dy1 105.4(3) . . ?
C17 N3 C23 107.9(3) . . ?
C17 N3 C16 109.0(3) . . ?
C18 N4 Dy1 117.2(3) . . ?
C18 N4 C22 118.0(4) . . ?
C22 N4 Dy1 124.7(3) . . ?
N1 C5 C6 116.9(4) . . ?
N1 C5 C4 121.9(4) . . ?
C4 C5 C6 121.2(4) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C29 120.2(4) . . ?
C29 C24 C23 121.1(4) . . ?
N2 C6 C5 111.0(4) . . ?
C8 C7 N2 116.1(4) . . ?
O1 C25 C24 121.7(4) . . ?
O1 C25 C26 120.5(4) . . ?
C24 C25 C26 117.7(4) . . ?
N3 C23 C24 115.5(4) . . ?
N3 C16 C15 113.3(4) . . ?
N2 C15 C16 113.1(4) . . ?
N1 C1 C2 121.1(4) . . ?
O2 C14 C8 120.0(4) . . ?
O2 C14 C13 121.8(4) . . ?
C13 C14 C8 118.1(4) . . ?
N4 C18 C19 122.1(4) . . ?
N4 C18 C17 116.4(4) . . ?
C19 C18 C17 121.5(4) . . ?
C14 C8 C7 120.1(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 C14 119.9(5) . . ?
C18 C19 C20 120.2(5) . . ?
C3 C4 C5 120.1(4) . . ?
C27 C26 C25 120.3(5) . . ?
N4 C22 C21 121.2(5) . . ?
F1 C2 C1 118.6(4) . . ?
F1 C2 C3 120.1(4) . . ?
C3 C2 C1 121.3(4) . . ?
C28 C29 C24 122.5(5) . . ?
N3 C17 C18 111.1(4) . . ?
C10 C9 C8 121.9(5) . . ?
C21 C20 C19 116.3(5) . . ?
C4 C3 C2 117.1(4) . . ?
C12 C13 C14 120.7(5) . . ?
C28 C27 C26 122.0(5) . . ?
C29 C28 C27 117.1(5) . . ?
C29 C28 C30 121.3(5) . . ?
C27 C28 C30 121.6(6) . . ?
F2 C21 C22 118.5(5) . . ?
F2 C21 C20 119.4(5) . . ?
C22 C21 C20 122.1(5) . . ?
C9 C10 C11 120.8(6) . . ?
C12 C10 C9 116.9(5) . . ?
C12 C10 C11 122.2(6) . . ?
C13 C12 C10 122.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_t                   
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From Dy1             3.19 eA-3
RESPONSE: Generated because of significant electron density outside the 
dysprosium atom locations. These artifacts are caused by systematic errors in the 
data due to the pseudo-symmetric relationship between heavy atoms.
;
# end Validation Reply Form.
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2092268'
loop_
_audit_author_name
_audit_author_address
'Li Zhu'
;Central China Normal University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Br F2 N4 O2 Y'
_chemical_formula_sum            'C30 H30 Br F2 N4 O2 Y'
_chemical_formula_weight         685.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.623(6)
_cell_length_b                   18.225(13)
_cell_length_c                   17.923(13)
_cell_angle_alpha                90
_cell_angle_beta                 89.931(2)
_cell_angle_gamma                90
_cell_volume                     2816(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.5843.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2408
_diffrn_reflns_av_unetI/netI     0.2802
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.117
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2910
_reflns_number_total             4949
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.1062
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2635
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.712(4)
 0.288(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C3)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C25(H25A,
 H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C20(H20), C21(H21),
 C23(H23), C27(H27), C28(H28), C30(H30)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.9852(2) 0.27781(10) 0.67426(10) 0.0573(6) Uani 1 1 d . . . . .
C1 C 0.6406(16) 0.3370(8) 0.6042(9) 0.040(4) Uani 1 1 d . . . . .
H1 H 0.682108 0.314667 0.646376 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5003(18) 0.3722(8) 0.6089(9) 0.048(4) Uani 1 1 d . . . . .
C3 C 0.4400(16) 0.4036(9) 0.5522(10) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.344942 0.427373 0.556244 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5177(19) 0.4019(7) 0.4848(9) 0.046(4) Uani 1 1 d . . . . .
H4 H 0.475235 0.424688 0.443096 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6575(16) 0.3667(7) 0.4796(9) 0.035(4) Uani 1 1 d . . . . .
C6 C 0.7467(15) 0.3582(7) 0.4054(11) 0.039(4) Uani 1 1 d . . . . .
H6A H 0.675325 0.364937 0.364198 0.047 Uiso 1 1 calc R U . . .
H6B H 0.825181 0.396177 0.402139 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9152(16) 0.2863(7) 0.3282(9) 0.033(4) Uani 1 1 d . . . . .
H7A H 0.847665 0.276481 0.286136 0.039 Uiso 1 1 calc R U . . .
H7B H 0.961257 0.334279 0.320965 0.039 Uiso 1 1 calc R U . . .
C8 C 1.0406(19) 0.2298(8) 0.3304(8) 0.043(4) Uani 1 1 d . . . . .
H8A H 0.993818 0.181619 0.325240 0.052 Uiso 1 1 calc R U . . .
H8B H 1.108544 0.237199 0.287919 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6872(14) 0.2326(7) 0.3928(9) 0.032(3) Uani 1 1 d . . . . .
H9A H 0.628713 0.243320 0.347937 0.039 Uiso 1 1 calc R U . . .
H9B H 0.618635 0.240094 0.435065 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7358(16) 0.1517(7) 0.3910(9) 0.035(4) Uani 1 1 d . . . . .
C11 C 0.8078(17) 0.1224(7) 0.4507(9) 0.035(4) Uani 1 1 d . . . . .
C12 C 0.842(2) 0.0461(8) 0.4524(10) 0.046(4) Uani 1 1 d . . . . .
H12 H 0.887069 0.024385 0.493985 0.055 Uiso 1 1 calc R U . . .
C13 C 0.805(2) 0.0057(9) 0.3899(11) 0.055(5) Uani 1 1 d . . . . .
H13 H 0.829322 -0.043968 0.390596 0.066 Uiso 1 1 calc R U . . .
C14 C 0.739(2) 0.0315(8) 0.3296(10) 0.051(5) Uani 1 1 d . . . . .
C15 C 0.7005(18) 0.1048(9) 0.3302(9) 0.043(4) Uani 1 1 d . . . . .
H15 H 0.649462 0.124318 0.289112 0.052 Uiso 1 1 calc R U . . .
C16 C 0.704(3) -0.0137(10) 0.2621(12) 0.080(7) Uani 1 1 d . . . . .
H16A H 0.798538 -0.035309 0.243828 0.120 Uiso 1 1 calc R U . . .
H16B H 0.660093 0.016928 0.224087 0.120 Uiso 1 1 calc R U . . .
H16C H 0.632172 -0.051797 0.274963 0.120 Uiso 1 1 calc R U . . .
C17 C 1.2736(15) 0.2826(6) 0.3869(9) 0.028(3) Uani 1 1 d . . . . .
H17A H 1.337443 0.282199 0.431410 0.033 Uiso 1 1 calc R U . . .
H17B H 1.336136 0.263815 0.346097 0.033 Uiso 1 1 calc R U . . .
C18 C 1.2302(17) 0.3597(8) 0.3699(9) 0.037(4) Uani 1 1 d . . . . .
C19 C 1.1437(16) 0.3990(7) 0.4227(8) 0.029(3) Uani 1 1 d . . . . .
C20 C 1.1191(17) 0.4726(7) 0.4056(10) 0.044(4) Uani 1 1 d . . . . .
H20 H 1.065681 0.502085 0.439239 0.053 Uiso 1 1 calc R U . . .
C21 C 1.173(2) 0.5029(8) 0.3393(11) 0.049(5) Uani 1 1 d . . . . .
H21 H 1.151735 0.551987 0.329141 0.058 Uiso 1 1 calc R U . . .
C22 C 1.254(2) 0.4632(8) 0.2891(11) 0.050(5) Uani 1 1 d . . . . .
C23 C 1.2805(17) 0.3925(8) 0.3042(9) 0.038(4) Uani 1 1 d . . . . .
H23 H 1.334627 0.364387 0.269608 0.045 Uiso 1 1 calc R U . . .
C24 C 1.309(3) 0.4964(11) 0.2162(12) 0.085(7) Uani 1 1 d . . . . .
H24A H 1.254263 0.541252 0.206914 0.127 Uiso 1 1 calc R U . . .
H24B H 1.290518 0.462540 0.176223 0.127 Uiso 1 1 calc R U . . .
H24C H 1.418461 0.506446 0.219377 0.127 Uiso 1 1 calc R U . . .
C25 C 1.2010(18) 0.1572(7) 0.4149(10) 0.041(4) Uani 1 1 d . . . . .
H25A H 1.117132 0.121841 0.418290 0.049 Uiso 1 1 calc R U . . .
H25B H 1.267268 0.142699 0.373725 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2912(16) 0.1549(7) 0.4843(9) 0.037(4) Uani 1 1 d . . . . .
C27 C 1.4236(16) 0.1129(7) 0.4904(9) 0.039(4) Uani 1 1 d . . . . .
H27 H 1.456800 0.083057 0.451478 0.046 Uiso 1 1 calc R U . . .
C28 C 1.5060(16) 0.1169(8) 0.5573(9) 0.044(3) Uani 1 1 d . . . . .
H28 H 1.595513 0.089407 0.564710 0.053 Uiso 1 1 calc R U . . .
C29 C 1.4499(15) 0.1630(8) 0.6122(8) 0.038(4) Uani 1 1 d . . . . .
C30 C 1.3190(16) 0.2003(8) 0.6018(9) 0.038(4) Uani 1 1 d . . . . .
H30 H 1.284637 0.230812 0.640004 0.046 Uiso 1 1 calc R U . . .
F1 F 0.4258(13) 0.3715(6) 0.6776(6) 0.075(3) Uani 1 1 d . . . . .
F2 F 1.5319(11) 0.1688(6) 0.6739(5) 0.065(3) Uani 1 1 d . . . . .
N1 N 0.7189(14) 0.3343(6) 0.5390(7) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.8208(12) 0.2868(5) 0.3984(7) 0.028(3) Uani 1 1 d . . . . .
N3 N 1.1350(12) 0.2307(6) 0.3990(7) 0.033(3) Uani 1 1 d . . . . .
N4 N 1.2372(13) 0.1966(6) 0.5419(7) 0.032(3) Uani 1 1 d . . . . .
O1 O 0.8600(12) 0.1643(5) 0.5062(5) 0.041(3) Uani 1 1 d . . . . .
O2 O 1.0912(11) 0.3688(5) 0.4843(6) 0.038(2) Uani 1 1 d . . . . .
Y1 Y 0.97947(16) 0.26656(7) 0.51735(8) 0.0307(5) 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
Br2 Y1 2.820(3) . ?
C1 C2 1.37(2) . ?
C1 N1 1.350(19) . ?
C2 C3 1.28(2) . ?
C2 F1 1.388(19) . ?
C3 C4 1.38(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.54(2) . ?
C5 N1 1.327(19) . ?
C6 N2 1.454(15) . ?
C7 C8 1.49(2) . ?
C7 N2 1.50(2) . ?
C8 N3 1.475(18) . ?
C9 C10 1.533(18) . ?
C9 N2 1.521(16) . ?
C10 C11 1.35(2) . ?
C10 C15 1.42(2) . ?
C11 C12 1.422(19) . ?
C11 O1 1.333(16) . ?
C12 C13 1.38(2) . ?
C13 C14 1.31(2) . ?
C14 C15 1.38(2) . ?
C14 C16 1.49(2) . ?
C17 C18 1.485(18) . ?
C17 N3 1.541(17) . ?
C18 C19 1.40(2) . ?
C18 C23 1.39(2) . ?
C19 C20 1.392(18) . ?
C19 O2 1.313(17) . ?
C20 C21 1.39(2) . ?
C21 C22 1.35(3) . ?
C22 C23 1.34(2) . ?
C22 C24 1.52(3) . ?
C25 C26 1.47(2) . ?
C25 N3 1.483(17) . ?
C26 C27 1.379(19) . ?
C26 N4 1.364(19) . ?
C27 C28 1.40(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.331(19) . ?
C29 F2 1.318(15) . ?
C30 N4 1.286(18) . ?
N1 Y1 2.593(12) . ?
N2 Y1 2.562(11) . ?
N3 Y1 2.592(12) . ?
N4 Y1 2.600(11) . ?
O1 Y1 2.139(9) . ?
O2 Y1 2.179(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.6(16) . . ?
C1 C2 F1 117.2(15) . . ?
C3 C2 C1 121.4(17) . . ?
C3 C2 F1 121.4(15) . . ?
C2 C3 C4 119.2(14) . . ?
C5 C4 C3 119.7(15) . . ?
C4 C5 C6 122.9(14) . . ?
N1 C5 C4 120.4(15) . . ?
N1 C5 C6 116.6(11) . . ?
N2 C6 C5 112.5(12) . . ?
C8 C7 N2 112.1(11) . . ?
N3 C8 C7 114.5(11) . . ?
N2 C9 C10 114.8(10) . . ?
C11 C10 C9 119.4(13) . . ?
C11 C10 C15 118.0(13) . . ?
C15 C10 C9 122.5(14) . . ?
C10 C11 C12 120.0(13) . . ?
O1 C11 C10 121.5(13) . . ?
O1 C11 C12 118.3(13) . . ?
C13 C12 C11 117.2(15) . . ?
C14 C13 C12 125.5(16) . . ?
C13 C14 C15 116.5(14) . . ?
C13 C14 C16 123.9(16) . . ?
C15 C14 C16 119.6(17) . . ?
C14 C15 C10 122.7(15) . . ?
C18 C17 N3 114.5(11) . . ?
C19 C18 C17 118.6(13) . . ?
C23 C18 C17 120.2(14) . . ?
C23 C18 C19 121.1(13) . . ?
C20 C19 C18 115.1(14) . . ?
O2 C19 C18 122.4(12) . . ?
O2 C19 C20 122.5(14) . . ?
C21 C20 C19 121.5(15) . . ?
C22 C21 C20 121.9(15) . . ?
C21 C22 C24 121.6(15) . . ?
C23 C22 C21 118.1(17) . . ?
C23 C22 C24 120.3(17) . . ?
C22 C23 C18 122.3(16) . . ?
C26 C25 N3 113.1(12) . . ?
C27 C26 C25 121.5(15) . . ?
N4 C26 C25 116.4(13) . . ?
N4 C26 C27 122.0(14) . . ?
C26 C27 C28 117.5(14) . . ?
C29 C28 C27 117.7(13) . . ?
C30 C29 C28 120.5(13) . . ?
F2 C29 C28 117.3(12) . . ?
F2 C29 C30 122.2(14) . . ?
N4 C30 C29 123.7(14) . . ?
C1 N1 Y1 125.4(10) . . ?
C5 N1 C1 118.6(13) . . ?
C5 N1 Y1 116.0(10) . . ?
C6 N2 C7 108.5(10) . . ?
C6 N2 C9 104.7(10) . . ?
C6 N2 Y1 107.0(9) . . ?
C7 N2 C9 110.5(11) . . ?
C7 N2 Y1 114.1(7) . . ?
C9 N2 Y1 111.5(8) . . ?
C8 N3 C17 108.5(11) . . ?
C8 N3 C25 111.3(11) . . ?
C8 N3 Y1 113.5(8) . . ?
C17 N3 Y1 111.2(8) . . ?
C25 N3 C17 106.5(9) . . ?
C25 N3 Y1 105.6(9) . . ?
C26 N4 Y1 115.8(9) . . ?
C30 N4 C26 118.3(12) . . ?
C30 N4 Y1 125.8(9) . . ?
C11 O1 Y1 137.1(9) . . ?
C19 O2 Y1 137.7(8) . . ?
N1 Y1 Br2 80.3(3) . . ?
N1 Y1 N4 161.6(4) . . ?
N2 Y1 Br2 146.1(3) . . ?
N2 Y1 N1 65.9(4) . . ?
N2 Y1 N3 68.4(4) . . ?
N2 Y1 N4 132.0(4) . . ?
N3 Y1 Br2 145.6(2) . . ?
N3 Y1 N1 133.6(4) . . ?
N3 Y1 N4 64.8(4) . . ?
N4 Y1 Br2 81.4(3) . . ?
O1 Y1 Br2 99.5(3) . . ?
O1 Y1 N1 90.7(4) . . ?
O1 Y1 N2 77.9(3) . . ?
O1 Y1 N3 87.3(4) . . ?
O1 Y1 N4 90.0(4) . . ?
O1 Y1 O2 158.8(4) . . ?
O2 Y1 Br2 101.6(3) . . ?
O2 Y1 N1 90.9(3) . . ?
O2 Y1 N2 83.5(3) . . ?
O2 Y1 N3 76.4(4) . . ?
O2 Y1 N4 95.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0(2) . . . . ?
C2 C1 N1 C5 0(2) . . . . ?
C2 C1 N1 Y1 -177.5(10) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 176.1(13) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C4 C5 C6 N2 -141.2(13) . . . . ?
C4 C5 N1 C1 0(2) . . . . ?
C4 C5 N1 Y1 178.0(10) . . . . ?
C5 C6 N2 C7 -175.1(11) . . . . ?
C5 C6 N2 C9 66.8(15) . . . . ?
C5 C6 N2 Y1 -51.6(12) . . . . ?
C6 C5 N1 C1 -176.4(12) . . . . ?
C6 C5 N1 Y1 1.4(15) . . . . ?
C7 C8 N3 C17 -90.2(14) . . . . ?
C7 C8 N3 C25 152.9(13) . . . . ?
C7 C8 N3 Y1 34.0(15) . . . . ?
C8 C7 N2 C6 157.7(12) . . . . ?
C8 C7 N2 C9 -88.0(13) . . . . ?
C8 C7 N2 Y1 38.5(13) . . . . ?
C9 C10 C11 C12 174.7(13) . . . . ?
C9 C10 C11 O1 -11(2) . . . . ?
C9 C10 C15 C14 -177.5(14) . . . . ?
C10 C9 N2 C6 -175.5(13) . . . . ?
C10 C9 N2 C7 67.9(15) . . . . ?
C10 C9 N2 Y1 -60.1(14) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 O1 Y1 -42(2) . . . . ?
C11 C10 C15 C14 -1(2) . . . . ?
C11 C12 C13 C14 -1(3) . . . . ?
C12 C11 O1 Y1 132.3(13) . . . . ?
C12 C13 C14 C15 -1(3) . . . . ?
C12 C13 C14 C16 178.4(19) . . . . ?
C13 C14 C15 C10 3(2) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C15 C10 C11 O1 172.5(13) . . . . ?
C16 C14 C15 C10 -177.2(16) . . . . ?
C17 C18 C19 C20 174.7(12) . . . . ?
C17 C18 C19 O2 -5(2) . . . . ?
C17 C18 C23 C22 -175.1(15) . . . . ?
C18 C17 N3 C8 60.0(16) . . . . ?
C18 C17 N3 C25 179.9(13) . . . . ?
C18 C17 N3 Y1 -65.6(14) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C18 C19 O2 Y1 -43(2) . . . . ?
C19 C18 C23 C22 2(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C19 O2 Y1 137.5(12) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C20 C21 C22 C24 178.9(18) . . . . ?
C21 C22 C23 C18 -1(2) . . . . ?
C23 C18 C19 C20 -3(2) . . . . ?
C23 C18 C19 O2 178.1(13) . . . . ?
C24 C22 C23 C18 -179.2(18) . . . . ?
C25 C26 C27 C28 177.0(13) . . . . ?
C25 C26 N4 C30 -175.0(13) . . . . ?
C25 C26 N4 Y1 2.4(16) . . . . ?
C26 C25 N3 C8 -177.9(13) . . . . ?
C26 C25 N3 C17 64.0(16) . . . . ?
C26 C25 N3 Y1 -54.3(13) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C26 N4 C30 5(2) . . . . ?
C27 C26 N4 Y1 -177.7(10) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C28 C29 F2 -177.2(13) . . . . ?
C28 C29 C30 N4 0(2) . . . . ?
C29 C30 N4 C26 -3(2) . . . . ?
C29 C30 N4 Y1 179.5(11) . . . . ?
F1 C2 C3 C4 -179.2(13) . . . . ?
F2 C29 C30 N4 179.2(14) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N1 C1 C2 F1 179.1(12) . . . . ?
N1 C5 C6 N2 35.3(18) . . . . ?
N2 C7 C8 N3 -48.8(16) . . . . ?
N2 C9 C10 C11 63.8(18) . . . . ?
N2 C9 C10 C15 -119.8(15) . . . . ?
N3 C17 C18 C19 60.6(18) . . . . ?
N3 C17 C18 C23 -122.1(15) . . . . ?
N3 C25 C26 C27 -143.4(14) . . . . ?
N3 C25 C26 N4 36.5(18) . . . . ?
N4 C26 C27 C28 -3(2) . . . . ?
O1 C11 C12 C13 -171.5(15) . . . . ?
O2 C19 C20 C21 -178.4(13) . . . . ?
# start Validation Reply Form 
_vrf_RINTA01_t                   
; 
PROBLEM: The value of Rint is greater than 0.18 
RESPONSE: This alert has been resulted by the quality which 
is a twin sample with the twin law of [-1 0 0 0 -1 0 0 0 1]. The ratio 
of the major and minor components is 0.712(4):0.288(4). 
;
_vrf_PLAT020_t                   
; 
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.241 Report 
RESPONSE: This alert has been resulted by the quality which 
is a twin sample with the twin law of [-1 0 0 0 -1 0 0 0 1]. The ratio 
of the major and minor components is 0.712(4):0.288(4). 
;
_vrf_PLAT341_t                   
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02196 Ang. 
RESPONSE: This alert has been resulted by the quality which 
is a twin sample with the twin law of [-1 0 0 0 -1 0 0 0 1]. The ratio 
of the major and minor components is 0.712(4):0.288(4). 
;
# end Validation Reply Form 


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.712(4)
2 0.288(4)

