# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_w201204_zn_f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2129046'
loop_
_audit_author_name
_audit_author_address
'Mo Kaili'
;Central China Normal University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H27 B F2 N4 O4 S Zn'
_chemical_formula_sum            'C35 H27 B F2 N4 O4 S Zn'
_chemical_formula_weight         713.84
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.994(10)
_cell_length_b                   6.118(3)
_cell_length_c                   31.752(12)
_cell_angle_alpha                90
_cell_angle_beta                 126.12(2)
_cell_angle_gamma                90
_cell_volume                     3294(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1611 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.8822.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14100
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                4149
_reflns_number_total             5701
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.034
_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)+(0.0360P)²+3.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
2. Restrained distances
 C36-H36
 1 with sigma of 0.02
 C33-C34 \\sim C34-C33A
 with sigma of 0.02
 O4-C33 \\sim O4A-C33A
 with sigma of 0.02
 O3-C33 \\sim O3A-C33A
 with sigma of 0.02
 C34-C33A \\sim C34-C33
 with sigma of 0.02
 Zn1-O3 \\sim Zn1-O3A
 with sigma of 0.02
3. Rigid bond restraints
 C33, C34
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 Zn1, O3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(O3A)=Sof(O4A)=Sof(C33A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C33)=FVAR(1)
 Fixed Sof: S2(0.5) H36(0.5) C35(0.5) H35(0.5) C36(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zn1 Zn 0.27785(2) -0.09876(6) -0.57619(2) 0.03486(13) Uani 1 1 d D U . . .
S1 S 0.000000 -0.16003(19) -0.750000 0.0464(3) Uani 1 2 d S T P . .
S2 S 0.49768(19) 0.4585(5) -0.52991(10) 0.0631(7) Uani 0.5 1 d . . P A -1
F1 F 0.41943(12) -0.9034(4) -0.25733(8) 0.0657(6) Uani 1 1 d . . . . .
F2 F 0.39708(12) -1.1881(4) -0.30992(8) 0.0635(6) Uani 1 1 d . . . . .
O1 O 0.13121(13) -0.2458(4) -0.64496(9) 0.0512(6) Uani 1 1 d . . . . .
O2 O 0.18348(13) 0.0841(4) -0.62431(8) 0.0448(6) Uani 1 1 d . . . . .
O3 O 0.3659(3) 0.0771(7) -0.55623(19) 0.0729(18) Uani 0.777(9) 1 d D U P A 1
O3A O 0.3533(7) 0.122(2) -0.5245(5) 0.044(4) Uani 0.223(9) 1 d D U P A 2
O4 O 0.3725(4) 0.2114(8) -0.4908(3) 0.118(2) Uani 0.777(9) 1 d D . P A 1
O4A O 0.3843(10) 0.125(3) -0.5791(6) 0.086(6) Uani 0.223(9) 1 d D U P A 2
N4 N 0.27358(15) -0.2761(4) -0.52346(10) 0.0383(7) Uani 1 1 d . . . . .
N2 N 0.30950(15) -0.8830(5) -0.34671(10) 0.0427(7) Uani 1 1 d . . . . .
N3 N 0.31121(15) -1.1347(5) -0.28494(10) 0.0412(7) Uani 1 1 d . . . . .
N1 N 0.28780(16) -1.7047(4) -0.12501(10) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.2081(2) -1.2059(6) -0.28203(13) 0.0421(9) Uani 1 1 d . . . . .
C2 C 0.19303(19) -0.9408(5) -0.35062(12) 0.0375(8) Uani 1 1 d . . . . .
C3 C 0.23240(19) -1.0864(5) -0.30874(13) 0.0393(8) Uani 1 1 d . . . . .
C4 C 0.23044(19) -0.8393(5) -0.36950(13) 0.0410(8) Uani 1 1 d . . . . .
C5 C 0.1290(2) -0.0491(6) -0.65417(13) 0.0402(8) Uani 1 1 d . . . . .
C6 C 0.3353(2) -1.2773(6) -0.24624(13) 0.0439(9) Uani 1 1 d . . . . .
C7 C 0.3314(2) -0.7678(6) -0.37186(13) 0.0477(9) Uani 1 1 d . . . . .
C8 C 0.0341(2) 0.2378(6) -0.72441(13) 0.0397(8) Uani 1 1 d . . . . .
H8 H 0.0571(18) 0.356(5) -0.7062(12) 0.039(9) Uiso 1 1 d . . . . .
C9 C 0.1086(2) -0.8961(6) -0.37610(14) 0.0431(8) Uani 1 1 d . . . . .
C10 C 0.05947(18) 0.0340(5) -0.70508(12) 0.0353(8) Uani 1 1 d . . . . .
C11 C 0.2265(2) -0.4483(6) -0.53754(14) 0.0437(9) Uani 1 1 d . . . . .
H11 H 0.1927(19) -0.482(5) -0.5753(13) 0.049(10) Uiso 1 1 d . . . . .
C12 C 0.2724(2) -1.3231(6) -0.24332(13) 0.0424(9) Uani 1 1 d . . . . .
C13 C 0.2782(2) -1.4599(5) -0.20298(13) 0.0413(8) Uani 1 1 d . . . . .
C14 C 0.2670(2) -0.6480(6) -0.41238(13) 0.0452(9) Uani 1 1 d . . . . .
C15 C 0.2575(2) -1.5050(6) -0.13750(15) 0.0485(10) Uani 1 1 d . . . . .
H15 H 0.2384(19) -1.450(5) -0.1202(13) 0.050(10) Uiso 1 1 d . . . . .
C16 C 0.2230(2) -0.5678(6) -0.50257(14) 0.0485(9) Uani 1 1 d . . . . .
H16 H 0.191(2) -0.689(6) -0.5148(13) 0.051(10) Uiso 1 1 d . . . . .
C17 C 0.2684(2) -0.5141(6) -0.45064(13) 0.0444(9) Uani 1 1 d . . . . .
C18 C 0.2038(2) -0.6886(6) -0.41085(13) 0.0443(9) Uani 1 1 d . . . . .
C19 C 0.2517(2) -1.3801(6) -0.17516(15) 0.0502(10) Uani 1 1 d . . . . .
H19 H 0.2271(19) -1.237(6) -0.1836(13) 0.054(10) Uiso 1 1 d . . . . .
C20 C 0.3147(2) -1.7810(6) -0.15107(15) 0.0497(10) Uani 1 1 d . . . . .
H20 H 0.3361(19) -1.923(6) -0.1427(13) 0.050(10) Uiso 1 1 d . . . . .
C21 C 0.1264(3) -0.5768(10) -0.4444(2) 0.0697(15) Uani 1 1 d . . . . .
H21A H 0.114(3) -0.500(9) -0.422(2) 0.12(2) Uiso 1 1 d . . . . .
H21B H 0.086(3) -0.665(9) -0.460(2) 0.12(2) Uiso 1 1 d . . . . .
H21C H 0.127(3) -0.481(8) -0.4616(18) 0.086(17) Uiso 1 1 d . . . . .
C22 C 0.3104(2) -1.6662(6) -0.18978(16) 0.0508(10) Uani 1 1 d . . . . .
H22 H 0.3287(19) -1.726(5) -0.2068(13) 0.050(10) Uiso 1 1 d . . . . .
C23 C 0.1290(3) -1.2106(8) -0.2930(2) 0.0544(11) Uani 1 1 d . . . . .
H23A H 0.1261(19) -1.338(6) -0.2750(13) 0.053(10) Uiso 1 1 d . . . . .
H23B H 0.122(2) -1.090(7) -0.2796(15) 0.066(14) Uiso 1 1 d . . . . .
H23C H 0.087(2) -1.216(7) -0.3286(16) 0.070(14) Uiso 1 1 d . . . . .
C24 C 0.4123(3) -0.7732(12) -0.3576(2) 0.0744(16) Uani 1 1 d . . . . .
H24A H 0.440(4) -0.871(10) -0.338(3) 0.14(3) Uiso 1 1 d . . . . .
H24B H 0.438(4) -0.653(10) -0.334(2) 0.13(2) Uiso 1 1 d . . . . .
H24C H 0.417(3) -0.729(8) -0.3822(19) 0.105(18) Uiso 1 1 d . . . . .
C25 C 0.4166(3) -1.3614(11) -0.2127(2) 0.0667(14) Uani 1 1 d . . . . .
H25A H 0.452(3) -1.277(7) -0.2088(17) 0.081(16) Uiso 1 1 d . . . . .
H25B H 0.428(2) -1.404(7) -0.1827(17) 0.075(15) Uiso 1 1 d . . . . .
H25C H 0.416(3) -1.480(10) -0.230(2) 0.13(3) Uiso 1 1 d . . . . .
H36 H 0.552(6) 0.757(15) -0.420(3) 0.151 Uiso 0.5 1 d D U P B -1
C26 C -0.0264(3) -0.9711(11) -0.4423(2) 0.0896(17) Uani 1 1 d . . . . .
H26 H -0.063(3) -1.050(8) -0.4735(19) 0.102(17) Uiso 1 1 d . . . . .
C27 C -0.0473(4) -0.8273(11) -0.4198(3) 0.0926(18) Uani 1 1 d . . . . .
H27 H -0.096(3) -0.805(9) -0.432(2) 0.112(19) Uiso 1 1 d . . . . .
C28 C 0.0076(3) -0.7147(9) -0.3766(3) 0.0828(16) Uani 1 1 d . . . . .
H28 H -0.002(3) -0.616(7) -0.3589(17) 0.089(16) Uiso 1 1 d . . . . .
C29 C 0.0861(3) -0.7480(7) -0.35473(19) 0.0624(12) Uani 1 1 d . . . . .
H29 H 0.124(2) -0.675(6) -0.3261(14) 0.048(11) Uiso 1 1 d . . . . .
C30 C 0.0516(2) -1.0064(8) -0.42035(17) 0.0651(12) Uani 1 1 d . . . . .
H30 H 0.068(2) -1.105(6) -0.4350(14) 0.056(11) Uiso 1 1 d . . . . .
C31 C 0.3158(3) -0.3356(8) -0.43650(17) 0.0755(15) Uani 1 1 d . . . . .
H31 H 0.348(3) -0.293(8) -0.4006(18) 0.105(16) Uiso 1 1 d . . . . .
C32 C 0.3174(3) -0.2233(7) -0.47316(16) 0.0696(13) Uani 1 1 d . . . . .
H32 H 0.346(2) -0.096(7) -0.4663(15) 0.070(12) Uiso 1 1 d . . . . .
C33 C 0.3936(4) 0.2039(12) -0.5191(3) 0.0492(18) Uani 0.777(9) 1 d D U P A 1
C33A C 0.3906(13) 0.190(4) -0.5410(7) 0.039(6) Uani 0.223(9) 1 d D . P A 2
C34 C 0.4517(2) 0.3593(6) -0.51162(17) 0.0648(12) Uani 1 1 d D U . . .
C35 C 0.4660(6) 0.4974(18) -0.4657(4) 0.084(4) Uani 0.5 1 d . . P A -1
H35 H 0.440297 0.477970 -0.450088 0.101 Uiso 0.5 1 calc R U P A -1
C36 C 0.5242(6) 0.657(2) -0.4513(4) 0.069(3) Uani 0.5 1 d D . P A -1
B1 B 0.3638(2) -1.0297(7) -0.29822(16) 0.0439(10) 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 O2 1.985(2) . ?
Zn1 O3 1.896(5) . ?
Zn1 O3A 1.991(12) . ?
Zn1 N4 2.041(3) . ?
Zn1 N1 2.067(3) 4_535 ?
S1 C10 1.704(3) . ?
S1 C10 1.704(3) 2_553 ?
S2 C34 1.515(5) . ?
F1 B1 1.363(5) . ?
F2 B1 1.368(5) . ?
O1 C5 1.233(4) . ?
O2 C5 1.262(4) . ?
O3 C33 1.233(7) . ?
O3A C33A 1.241(15) . ?
O4 C33 1.214(7) . ?
O4A C33A 1.206(16) . ?
N4 C11 1.329(4) . ?
N4 C32 1.330(5) . ?
N2 C4 1.391(4) . ?
N2 C7 1.333(4) . ?
N2 B1 1.551(5) . ?
N3 C3 1.386(4) . ?
N3 C6 1.340(4) . ?
N3 B1 1.536(5) . ?
N1 C15 1.325(4) . ?
N1 C20 1.331(4) . ?
C1 C3 1.423(4) . ?
C1 C12 1.375(5) . ?
C1 C23 1.483(5) . ?
C2 C3 1.396(4) . ?
C2 C4 1.384(4) . ?
C2 C9 1.477(5) . ?
C4 C18 1.422(4) . ?
C5 C10 1.490(4) . ?
C6 C12 1.405(4) . ?
C6 C25 1.473(6) . ?
C7 C14 1.403(5) . ?
C7 C24 1.479(6) . ?
C8 C8 1.396(7) 2_553 ?
C8 H8 0.87(3) . ?
C8 C10 1.352(4) . ?
C9 C29 1.372(5) . ?
C9 C30 1.371(5) . ?
C11 H11 0.99(3) . ?
C11 C16 1.367(5) . ?
C12 C13 1.474(5) . ?
C13 C19 1.382(5) . ?
C13 C22 1.375(5) . ?
C14 C17 1.479(5) . ?
C14 C18 1.379(5) . ?
C15 H15 0.92(3) . ?
C15 C19 1.362(5) . ?
C16 H16 0.92(4) . ?
C16 C17 1.372(5) . ?
C17 C31 1.363(5) . ?
C18 C21 1.484(6) . ?
C19 H19 0.97(3) . ?
C20 H20 0.94(3) . ?
C20 C22 1.373(5) . ?
C21 H21A 0.99(6) . ?
C21 H21B 0.88(6) . ?
C21 H21C 0.80(5) . ?
C22 H22 0.90(3) . ?
C23 H23A 0.99(4) . ?
C23 H23B 0.91(4) . ?
C23 H23C 0.94(4) . ?
C24 H24A 0.81(6) . ?
C24 H24B 0.96(6) . ?
C24 H24C 0.88(5) . ?
C25 H25A 0.85(5) . ?
C25 H25B 0.87(4) . ?
C25 H25C 0.90(6) . ?
C26 H26 0.95(5) . ?
C26 C27 1.358(8) . ?
C26 C30 1.366(6) . ?
C27 H27 0.87(5) . ?
C27 C28 1.349(8) . ?
C28 H28 0.93(5) . ?
C28 C29 1.375(6) . ?
C29 H29 0.90(3) . ?
C30 H30 0.94(4) . ?
C31 H31 0.96(5) . ?
C31 C32 1.369(6) . ?
C32 H32 0.93(4) . ?
C33 C34 1.452(7) . ?
C33A C34 1.478(15) . ?
C34 C35 1.554(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.412(13) . ?
C36 H36 1.01(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
O2 Zn1 O3A 101.5(4) . . ?
O2 Zn1 N4 115.10(11) . . ?
O2 Zn1 N1 104.29(11) . 4_535 ?
O3 Zn1 O2 105.76(16) . . ?
O3 Zn1 N4 122.21(17) . . ?
O3 Zn1 N1 94.08(18) . 4_535 ?
O3A Zn1 N4 94.8(4) . . ?
N4 Zn1 N1 112.25(11) . 4_535 ?
C10 S1 C10 91.7(2) . 2_553 ?
C5 O2 Zn1 105.4(2) . . ?
C33 O3 Zn1 119.6(4) . . ?
C33A O3A Zn1 105.7(11) . . ?
C11 N4 Zn1 121.9(2) . . ?
C11 N4 C32 116.6(3) . . ?
C32 N4 Zn1 121.5(3) . . ?
C4 N2 B1 125.5(3) . . ?
C7 N2 C4 108.3(3) . . ?
C7 N2 B1 126.1(3) . . ?
C3 N3 B1 125.5(3) . . ?
C6 N3 C3 108.8(3) . . ?
C6 N3 B1 125.5(3) . . ?
C15 N1 Zn1 121.2(2) . 4_536 ?
C15 N1 C20 116.2(3) . . ?
C20 N1 Zn1 121.9(2) . 4_536 ?
C3 C1 C23 127.9(3) . . ?
C12 C1 C3 107.0(3) . . ?
C12 C1 C23 125.1(3) . . ?
C3 C2 C9 119.0(3) . . ?
C4 C2 C3 122.0(3) . . ?
C4 C2 C9 118.9(3) . . ?
N3 C3 C1 107.3(3) . . ?
N3 C3 C2 120.1(3) . . ?
C2 C3 C1 132.6(3) . . ?
N2 C4 C18 107.7(3) . . ?
C2 C4 N2 119.7(3) . . ?
C2 C4 C18 132.6(3) . . ?
O1 C5 O2 124.1(3) . . ?
O1 C5 C10 117.8(3) . . ?
O2 C5 C10 118.0(3) . . ?
N3 C6 C12 109.2(3) . . ?
N3 C6 C25 122.7(3) . . ?
C12 C6 C25 128.0(3) . . ?
N2 C7 C14 109.9(3) . . ?
N2 C7 C24 123.0(4) . . ?
C14 C7 C24 127.1(4) . . ?
C8 C8 H8 124(2) 2_553 . ?
C10 C8 C8 112.80(19) . 2_553 ?
C10 C8 H8 123(2) . . ?
C29 C9 C2 120.2(4) . . ?
C30 C9 C2 120.7(3) . . ?
C30 C9 C29 119.0(4) . . ?
C5 C10 S1 115.9(2) . . ?
C8 C10 S1 111.4(2) . . ?
C8 C10 C5 132.7(3) . . ?
N4 C11 H11 116(2) . . ?
N4 C11 C16 122.4(3) . . ?
C16 C11 H11 122(2) . . ?
C1 C12 C6 107.6(3) . . ?
C1 C12 C13 127.4(3) . . ?
C6 C12 C13 124.9(3) . . ?
C19 C13 C12 119.8(3) . . ?
C22 C13 C12 124.0(3) . . ?
C22 C13 C19 116.2(3) . . ?
C7 C14 C17 124.7(3) . . ?
C18 C14 C7 107.4(3) . . ?
C18 C14 C17 127.8(3) . . ?
N1 C15 H15 118(2) . . ?
N1 C15 C19 124.0(4) . . ?
C19 C15 H15 118(2) . . ?
C11 C16 H16 118(2) . . ?
C11 C16 C17 121.1(4) . . ?
C17 C16 H16 121(2) . . ?
C16 C17 C14 121.2(3) . . ?
C31 C17 C14 122.5(3) . . ?
C31 C17 C16 116.3(3) . . ?
C4 C18 C21 129.0(4) . . ?
C14 C18 C4 106.7(3) . . ?
C14 C18 C21 124.1(4) . . ?
C13 C19 H19 120(2) . . ?
C15 C19 C13 120.1(3) . . ?
C15 C19 H19 120(2) . . ?
N1 C20 H20 117(2) . . ?
N1 C20 C22 123.3(3) . . ?
C22 C20 H20 119(2) . . ?
C18 C21 H21A 110(3) . . ?
C18 C21 H21B 115(4) . . ?
C18 C21 H21C 112(3) . . ?
H21A C21 H21B 97(4) . . ?
H21A C21 H21C 104(4) . . ?
H21B C21 H21C 117(5) . . ?
C13 C22 H22 120(2) . . ?
C20 C22 C13 120.2(4) . . ?
C20 C22 H22 120(2) . . ?
C1 C23 H23A 108.7(19) . . ?
C1 C23 H23B 110(3) . . ?
C1 C23 H23C 115(2) . . ?
H23A C23 H23B 107(3) . . ?
H23A C23 H23C 109(3) . . ?
H23B C23 H23C 107(4) . . ?
C7 C24 H24A 115(5) . . ?
C7 C24 H24B 103(4) . . ?
C7 C24 H24C 115(3) . . ?
H24A C24 H24B 98(5) . . ?
H24A C24 H24C 121(6) . . ?
H24B C24 H24C 99(4) . . ?
C6 C25 H25A 115(3) . . ?
C6 C25 H25B 111(3) . . ?
C6 C25 H25C 104(4) . . ?
H25A C25 H25B 111(4) . . ?
H25A C25 H25C 107(5) . . ?
H25B C25 H25C 108(4) . . ?
C27 C26 H26 124(3) . . ?
C27 C26 C30 119.7(5) . . ?
C30 C26 H26 117(3) . . ?
C26 C27 H27 122(4) . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 117(4) . . ?
C27 C28 H28 126(3) . . ?
C27 C28 C29 119.3(5) . . ?
C29 C28 H28 115(3) . . ?
C9 C29 C28 120.5(5) . . ?
C9 C29 H29 119(2) . . ?
C28 C29 H29 121(2) . . ?
C9 C30 H30 118(2) . . ?
C26 C30 C9 120.3(5) . . ?
C26 C30 H30 122(2) . . ?
C17 C31 H31 119(3) . . ?
C17 C31 C32 120.1(4) . . ?
C32 C31 H31 121(3) . . ?
N4 C32 C31 123.5(4) . . ?
N4 C32 H32 112(2) . . ?
C31 C32 H32 124(2) . . ?
O3 C33 C34 116.5(6) . . ?
O4 C33 O3 124.0(6) . . ?
O4 C33 C34 119.4(6) . . ?
O3A C33A C34 119.8(13) . . ?
O4A C33A O3A 126.2(17) . . ?
O4A C33A C34 113.9(14) . . ?
S2 C34 C35 109.2(4) . . ?
C33 C34 S2 149.6(5) . . ?
C33 C34 C35 100.9(6) . . ?
C34 C35 H35 125.3 . . ?
C36 C35 C34 109.3(9) . . ?
C36 C35 H35 125.3 . . ?
C35 C36 H36 128(7) . . ?
F1 B1 F2 111.8(3) . . ?
F1 B1 N2 109.5(3) . . ?
F1 B1 N3 109.1(3) . . ?
F2 B1 N2 109.5(3) . . ?
F2 B1 N3 110.0(3) . . ?
N3 B1 N2 106.7(3) . . ?

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
Zn1 O2 C5 O1 17.1(4) . . . . ?
Zn1 O2 C5 C10 -159.4(2) . . . . ?
Zn1 O3 C33 O4 6.8(10) . . . . ?
Zn1 O3 C33 C34 -169.8(4) . . . . ?
Zn1 O3A C33A O4A -3(3) . . . . ?
Zn1 O3A C33A C34 179.4(16) . . . . ?
Zn1 N4 C11 C16 -179.8(3) . . . . ?
Zn1 N4 C32 C31 179.1(4) . . . . ?
Zn1 N1 C15 C19 -169.8(3) 4_536 . . . ?
Zn1 N1 C20 C22 169.3(3) 4_536 . . . ?
S2 C34 C35 C36 -6.6(9) . . . . ?
O1 C5 C10 S1 -12.0(4) . . . . ?
O1 C5 C10 C8 170.5(4) . . . . ?
O2 Zn1 O3 C33 86.0(5) . . . . ?
O2 C5 C10 S1 164.7(2) . . . . ?
O2 C5 C10 C8 -12.8(6) . . . . ?
O3 C33 C34 S2 4.3(13) . . . . ?
O3 C33 C34 C35 175.4(7) . . . . ?
O4 C33 C34 S2 -172.4(6) . . . . ?
O4 C33 C34 C35 -1.3(9) . . . . ?
N4 Zn1 O3 C33 -48.4(6) . . . . ?
N4 C11 C16 C17 0.3(6) . . . . ?
N2 C4 C18 C14 0.9(4) . . . . ?
N2 C4 C18 C21 -174.5(5) . . . . ?
N2 C7 C14 C17 -175.5(3) . . . . ?
N2 C7 C14 C18 1.5(4) . . . . ?
N3 C6 C12 C1 0.7(4) . . . . ?
N3 C6 C12 C13 -175.1(3) . . . . ?
N1 Zn1 O3 C33 -167.9(5) 4_535 . . . ?
N1 C15 C19 C13 0.0(6) . . . . ?
N1 C20 C22 C13 0.9(6) . . . . ?
C1 C12 C13 C19 -47.2(6) . . . . ?
C1 C12 C13 C22 134.1(4) . . . . ?
C2 C4 C18 C14 -178.5(4) . . . . ?
C2 C4 C18 C21 6.1(7) . . . . ?
C2 C9 C29 C28 -176.3(4) . . . . ?
C2 C9 C30 C26 177.0(4) . . . . ?
C3 N3 C6 C12 -1.0(4) . . . . ?
C3 N3 C6 C25 -179.5(4) . . . . ?
C3 N3 B1 F1 111.8(4) . . . . ?
C3 N3 B1 F2 -125.2(3) . . . . ?
C3 N3 B1 N2 -6.4(5) . . . . ?
C3 C1 C12 C6 -0.2(4) . . . . ?
C3 C1 C12 C13 175.5(3) . . . . ?
C3 C2 C4 N2 0.4(5) . . . . ?
C3 C2 C4 C18 179.7(4) . . . . ?
C3 C2 C9 C29 81.6(4) . . . . ?
C3 C2 C9 C30 -96.4(4) . . . . ?
C4 N2 C7 C14 -1.0(4) . . . . ?
C4 N2 C7 C24 179.5(5) . . . . ?
C4 N2 B1 F1 -111.6(4) . . . . ?
C4 N2 B1 F2 125.4(3) . . . . ?
C4 N2 B1 N3 6.3(5) . . . . ?
C4 C2 C3 N3 -0.5(5) . . . . ?
C4 C2 C3 C1 178.6(4) . . . . ?
C4 C2 C9 C29 -99.3(4) . . . . ?
C4 C2 C9 C30 82.7(5) . . . . ?
C6 N3 C3 C1 0.8(4) . . . . ?
C6 N3 C3 C2 -179.9(3) . . . . ?
C6 N3 B1 F1 -63.6(5) . . . . ?
C6 N3 B1 F2 59.5(5) . . . . ?
C6 N3 B1 N2 178.2(3) . . . . ?
C6 C12 C13 C19 127.8(4) . . . . ?
C6 C12 C13 C22 -50.9(6) . . . . ?
C7 N2 C4 C2 179.6(3) . . . . ?
C7 N2 C4 C18 0.1(4) . . . . ?
C7 N2 B1 F1 64.3(5) . . . . ?
C7 N2 B1 F2 -58.7(5) . . . . ?
C7 N2 B1 N3 -177.8(3) . . . . ?
C7 C14 C17 C16 114.6(4) . . . . ?
C7 C14 C17 C31 -63.4(6) . . . . ?
C7 C14 C18 C4 -1.4(4) . . . . ?
C7 C14 C18 C21 174.3(4) . . . . ?
C8 C8 C10 S1 0.7(5) 2_553 . . . ?
C8 C8 C10 C5 178.2(4) 2_553 . . . ?
C9 C2 C3 N3 178.6(3) . . . . ?
C9 C2 C3 C1 -2.3(6) . . . . ?
C9 C2 C4 N2 -178.6(3) . . . . ?
C9 C2 C4 C18 0.7(6) . . . . ?
C10 S1 C10 C5 -178.2(3) 2_553 . . . ?
C10 S1 C10 C8 -0.24(19) 2_553 . . . ?
C11 N4 C32 C31 -0.2(7) . . . . ?
C11 C16 C17 C14 -177.6(3) . . . . ?
C11 C16 C17 C31 0.6(6) . . . . ?
C12 C1 C3 N3 -0.3(4) . . . . ?
C12 C1 C3 C2 -179.5(4) . . . . ?
C12 C13 C19 C15 -179.4(4) . . . . ?
C12 C13 C22 C20 178.9(4) . . . . ?
C14 C17 C31 C32 176.9(4) . . . . ?
C15 N1 C20 C22 -1.6(6) . . . . ?
C16 C17 C31 C32 -1.2(7) . . . . ?
C17 C14 C18 C4 175.5(4) . . . . ?
C17 C14 C18 C21 -8.8(7) . . . . ?
C17 C31 C32 N4 1.1(8) . . . . ?
C18 C14 C17 C16 -61.8(6) . . . . ?
C18 C14 C17 C31 120.1(5) . . . . ?
C19 C13 C22 C20 0.2(6) . . . . ?
C20 N1 C15 C19 1.1(6) . . . . ?
C22 C13 C19 C15 -0.6(6) . . . . ?
C23 C1 C3 N3 -179.5(4) . . . . ?
C23 C1 C3 C2 1.3(7) . . . . ?
C23 C1 C12 C6 178.9(4) . . . . ?
C23 C1 C12 C13 -5.4(6) . . . . ?
C24 C7 C14 C17 4.0(7) . . . . ?
C24 C7 C14 C18 -179.0(5) . . . . ?
C25 C6 C12 C1 179.2(5) . . . . ?
C25 C6 C12 C13 3.4(7) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C27 C26 C30 C9 -0.4(8) . . . . ?
C27 C28 C29 C9 -0.8(8) . . . . ?
C29 C9 C30 C26 -1.0(7) . . . . ?
C30 C9 C29 C28 1.6(6) . . . . ?
C30 C26 C27 C28 1.3(9) . . . . ?
C32 N4 C11 C16 -0.5(6) . . . . ?
C33 C34 C35 C36 178.1(8) . . . . ?
B1 N2 C4 C2 -3.9(5) . . . . ?
B1 N2 C4 C18 176.6(3) . . . . ?
B1 N2 C7 C14 -177.5(3) . . . . ?
B1 N2 C7 C24 3.0(6) . . . . ?
B1 N3 C3 C1 -175.2(3) . . . . ?
B1 N3 C3 C2 4.1(5) . . . . ?
B1 N3 C6 C12 175.1(3) . . . . ?
B1 N3 C6 C25 -3.5(6) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2171025'
loop_
_audit_author_name
_audit_author_address
'Shaodan Wang'
;Central China Normal University
China
;
_audit_update_record             
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cd-fen
_chemical_formula_moiety         'C35 H27 B Cd F2 N4 O4 S, 2(H2 O)'
_chemical_formula_sum            'C35 H31 B Cd F2 N4 O6 S'
_chemical_formula_weight         796.91
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.1316(13)
_cell_length_b                   11.5642(10)
_cell_length_c                   19.1555(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.8630(10)
_cell_angle_gamma                90
_cell_volume                     3520.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.696
_cell_measurement_theta_min      2.526
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35162
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8711
_reflns_number_total             10207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.033
_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)+(0.0398P)²+0.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.98360(2) 0.53634(2) 0.38141(2) 0.02698(4) Uani 1 1 d . . . . .
S1 S 0.91630(3) 0.75772(4) 0.63871(2) 0.03435(9) Uani 1 1 d . . . . .
F1 F 0.40647(7) 0.18466(10) 0.32766(9) 0.0601(4) Uani 1 1 d . . . . .
F2 F 0.44323(9) 0.07109(13) 0.24217(7) 0.0600(3) Uani 1 1 d . . . . .
O1 O 0.94743(9) 0.68340(12) 0.44684(7) 0.0428(3) Uani 1 1 d . . . . .
O2 O 0.92733(8) 0.56914(11) 0.53620(7) 0.0362(3) Uani 1 1 d . . . . .
O3 O 0.92260(8) 0.86923(12) 0.77730(6) 0.0400(3) Uani 1 1 d . . . . .
O4 O 0.99999(10) 1.02029(11) 0.75961(7) 0.0438(3) Uani 1 1 d . . . . .
N1 N 0.88171(8) 0.39590(12) 0.37783(7) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.54415(9) 0.09791(13) 0.34851(9) 0.0373(3) Uani 1 1 d . . . . .
N3 N 0.41646(9) -0.02069(13) 0.34849(9) 0.0359(3) Uani 1 1 d . . . . .
N4 N 0.10583(9) -0.35741(13) 0.37641(9) 0.0374(3) Uani 1 1 d . . . . .
C1 C 0.96020(11) 0.93023(15) 0.73805(9) 0.0336(3) Uani 1 1 d . . . . .
C2 C 0.95915(11) 0.88981(15) 0.66429(9) 0.0341(3) Uani 1 1 d . . . . .
C3 C 0.99644(16) 0.93960(17) 0.61248(10) 0.0471(5) Uani 1 1 d . . . . .
H3 H 1.023777 1.010696 0.617195 0.057 Uiso 1 1 calc R U . . .
C4 C 0.98832(15) 0.86977(16) 0.55103(10) 0.0462(5) Uani 1 1 d . . . . .
H4 H 1.008705 0.890859 0.510277 0.055 Uiso 1 1 calc R U . . .
C5 C 0.94744(11) 0.76827(14) 0.55788(8) 0.0322(3) Uani 1 1 d . . . . .
C6 C 0.93946(10) 0.66653(14) 0.51016(8) 0.0295(3) Uani 1 1 d . . . . .
C7 C 0.83286(13) 0.3950(2) 0.42680(11) 0.0523(6) Uani 1 1 d . . . . .
H7 H 0.842903 0.449265 0.463107 0.063 Uiso 1 1 calc R U . . .
C8 C 0.76766(14) 0.3173(2) 0.42657(12) 0.0589(7) Uani 1 1 d . . . . .
H8 H 0.735082 0.320118 0.462162 0.071 Uiso 1 1 calc R U . . .
C9 C 0.75106(11) 0.23628(16) 0.37395(10) 0.0366(4) Uani 1 1 d . . . . .
C10 C 0.80410(13) 0.23403(19) 0.32428(12) 0.0496(5) Uani 1 1 d . . . . .
H10 H 0.797177 0.178093 0.288875 0.059 Uiso 1 1 calc R U . . .
C11 C 0.86739(12) 0.31539(18) 0.32765(11) 0.0431(4) Uani 1 1 d . . . . .
H11 H 0.901573 0.313774 0.293189 0.052 Uiso 1 1 calc R U . . .
C12 C 0.67837(11) 0.15692(16) 0.37087(10) 0.0388(4) Uani 1 1 d . . . . .
C13 C 0.59554(11) 0.18599(16) 0.33937(11) 0.0417(4) Uani 1 1 d . . . . .
C14 C 0.56650(15) 0.2937(2) 0.30013(16) 0.0699(8) Uani 1 1 d . . . . .
H14A H 0.543292 0.274853 0.251927 0.105 Uiso 1 1 calc R U . . .
H14B H 0.613264 0.345304 0.300987 0.105 Uiso 1 1 calc R U . . .
H14C H 0.524213 0.330316 0.322154 0.105 Uiso 1 1 calc R U . . .
C15 C 0.67843(11) 0.04693(16) 0.39869(11) 0.0378(4) Uani 1 1 d . . . . .
C16 C 0.75508(12) -0.0154(2) 0.43465(15) 0.0580(6) Uani 1 1 d . . . . .
H16A H 0.803985 0.030970 0.432705 0.087 Uiso 1 1 calc R U . . .
H16B H 0.760053 -0.087748 0.411123 0.087 Uiso 1 1 calc R U . . .
H16C H 0.750453 -0.029528 0.483215 0.087 Uiso 1 1 calc R U . . .
C17 C 0.59231(10) 0.00998(16) 0.38540(10) 0.0353(4) Uani 1 1 d . . . . .
C18 C 0.55408(10) -0.09060(16) 0.40433(10) 0.0353(4) Uani 1 1 d . . . . .
C19 C 0.60694(10) -0.18660(16) 0.43875(11) 0.0393(4) Uani 1 1 d . . . . .
C20 C 0.63150(14) -0.1918(2) 0.51134(13) 0.0553(5) Uani 1 1 d . . . . .
H20 H 0.615478 -0.133689 0.539853 0.066 Uiso 1 1 calc R U . . .
C21 C 0.68010(17) -0.2837(3) 0.54181(15) 0.0710(7) Uani 1 1 d . . . . .
H21 H 0.696082 -0.287566 0.590761 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7044(2) -0.3681(3) 0.49994(18) 0.0863(10) Uani 1 1 d . . . . .
H22 H 0.737358 -0.429293 0.520338 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6802(2) -0.3630(3) 0.42780(19) 0.0956(11) Uani 1 1 d . . . . .
H23 H 0.696981 -0.420630 0.399308 0.115 Uiso 1 1 calc R U . . .
C24 C 0.63109(18) -0.2724(2) 0.39743(14) 0.0669(7) Uani 1 1 d . . . . .
H24 H 0.614314 -0.269685 0.348528 0.080 Uiso 1 1 calc R U . . .
C25 C 0.46597(10) -0.10386(16) 0.38842(10) 0.0372(4) Uani 1 1 d . . . . .
C26 C 0.41256(11) -0.19318(17) 0.40518(12) 0.0452(5) Uani 1 1 d . . . . .
C27 C 0.43601(15) -0.2963(2) 0.45216(17) 0.0795(10) Uani 1 1 d . . . . .
H27A H 0.460303 -0.354743 0.426341 0.119 Uiso 1 1 calc R U . . .
H27B H 0.386600 -0.326482 0.467355 0.119 Uiso 1 1 calc R U . . .
H27C H 0.476122 -0.273481 0.492800 0.119 Uiso 1 1 calc R U . . .
C28 C 0.33049(10) -0.16123(17) 0.37418(11) 0.0416(4) Uani 1 1 d . . . . .
C29 C 0.33512(10) -0.05459(16) 0.33954(11) 0.0394(4) Uani 1 1 d . . . . .
C30 C 0.26653(12) 0.0129(2) 0.29641(16) 0.0579(6) Uani 1 1 d . . . . .
H30A H 0.250482 0.075473 0.324254 0.087 Uiso 1 1 calc R U . . .
H30B H 0.218914 -0.036442 0.281662 0.087 Uiso 1 1 calc R U . . .
H30C H 0.285826 0.043479 0.255429 0.087 Uiso 1 1 calc R U . . .
C31 C 0.25268(11) -0.22835(17) 0.37513(11) 0.0406(4) Uani 1 1 d . . . . .
C32 C 0.25027(11) -0.34698(17) 0.36312(12) 0.0442(5) Uani 1 1 d . . . . .
H32 H 0.297958 -0.385537 0.354186 0.053 Uiso 1 1 calc R U . . .
C33 C 0.17635(11) -0.40747(16) 0.36454(11) 0.0405(4) Uani 1 1 d . . . . .
H33 H 0.176063 -0.486877 0.356825 0.049 Uiso 1 1 calc R U . . .
C34 C 0.10743(12) -0.24302(17) 0.38691(12) 0.0464(5) Uani 1 1 d . . . . .
H34 H 0.058429 -0.206516 0.394626 0.056 Uiso 1 1 calc R U . . .
C35 C 0.17861(12) -0.17672(18) 0.38678(12) 0.0483(5) Uani 1 1 d . . . . .
H35 H 0.176900 -0.097433 0.394519 0.058 Uiso 1 1 calc R U . . .
B1 B 0.45045(12) 0.08656(18) 0.31429(12) 0.0381(4) Uani 1 1 d . . . . .
O5 O 1.13543(17) 1.13319(19) 0.70663(15) 0.0937(7) Uani 1 1 d G . . . .
H5A H 1.103321 1.110625 0.734769 0.141 Uiso 1 1 d G U . . .
H5B H 1.127562 1.205851 0.703366 0.141 Uiso 1 1 d G U . . .
O6 O 0.3015(3) -0.5933(5) 0.2754(3) 0.1850(17) Uani 1 1 d G . . . .
H6A H 0.258949 -0.586150 0.242729 0.277 Uiso 1 1 d G U . . .
H6B H 0.327638 -0.651752 0.263158 0.277 Uiso 1 1 d G 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
Cd1 O1 2.2480(13) . ?
Cd1 O2 2.2948(13) 3_766 ?
Cd1 O3 2.3379(13) 4_575 ?
Cd1 O4 2.4806(14) 4_575 ?
Cd1 N1 2.3032(13) . ?
Cd1 N4 2.3391(13) 1_665 ?
S1 C2 1.7132(18) . ?
S1 C5 1.7119(16) . ?
F1 B1 1.385(3) . ?
F2 B1 1.378(3) . ?
O1 C6 1.257(2) . ?
O2 C6 1.261(2) . ?
O3 C1 1.260(2) . ?
O4 C1 1.255(2) . ?
N1 C7 1.325(2) . ?
N1 C11 1.330(2) . ?
N2 C13 1.344(2) . ?
N2 C17 1.396(2) . ?
N2 B1 1.547(2) . ?
N3 C25 1.392(2) . ?
N3 C29 1.352(2) . ?
N3 B1 1.546(2) . ?
N4 C33 1.330(2) . ?
N4 C34 1.338(2) . ?
C1 C2 1.486(2) . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(3) . ?
C5 C6 1.482(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C9 C10 1.384(3) . ?
C9 C12 1.482(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(3) . ?
C12 C15 1.379(3) . ?
C13 C14 1.488(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.494(3) . ?
C15 C17 1.434(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.393(2) . ?
C18 C19 1.484(3) . ?
C18 C25 1.410(2) . ?
C19 C20 1.380(3) . ?
C19 C24 1.367(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.417(2) . ?
C26 C27 1.503(3) . ?
C26 C28 1.404(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.408(3) . ?
C28 C31 1.479(2) . ?
C29 C30 1.484(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.391(3) . ?
C31 C35 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.381(2) . ?
C35 H35 0.9300 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8505 . ?
O6 H6A 0.8503 . ?
O6 H6B 0.8509 . ?

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 Cd1 O2 102.15(5) . 3_766 ?
O1 Cd1 O3 90.61(5) . 4_575 ?
O1 Cd1 O4 143.48(5) . 4_575 ?
O1 Cd1 N1 107.34(5) . . ?
O1 Cd1 N4 85.78(5) . 1_665 ?
O2 Cd1 O3 163.21(5) 3_766 4_575 ?
O2 Cd1 O4 110.57(5) 3_766 4_575 ?
O2 Cd1 N1 90.30(5) 3_766 . ?
O2 Cd1 N4 82.79(5) 3_766 1_665 ?
O3 Cd1 O4 54.41(5) 4_575 4_575 ?
O3 Cd1 N4 87.38(5) 4_575 1_665 ?
N1 Cd1 O3 96.32(5) . 4_575 ?
N1 Cd1 O4 88.65(5) . 4_575 ?
N1 Cd1 N4 166.26(5) . 1_665 ?
N4 Cd1 O4 82.75(5) 1_665 4_575 ?
C5 S1 C2 91.64(8) . . ?
C6 O1 Cd1 119.99(12) . . ?
C6 O2 Cd1 128.73(11) . 3_766 ?
C1 O3 Cd1 94.14(11) . 4_576 ?
C1 O4 Cd1 87.68(10) . 4_576 ?
C7 N1 Cd1 119.50(12) . . ?
C7 N1 C11 117.11(14) . . ?
C11 N1 Cd1 123.37(11) . . ?
C13 N2 C17 108.41(14) . . ?
C13 N2 B1 126.10(16) . . ?
C17 N2 B1 124.85(14) . . ?
C25 N3 B1 125.11(14) . . ?
C29 N3 C25 108.80(14) . . ?
C29 N3 B1 125.85(15) . . ?
C33 N4 Cd1 122.00(12) . 1_445 ?
C33 N4 C34 117.45(15) . . ?
C34 N4 Cd1 120.53(12) . 1_445 ?
O3 C1 Cd1 58.51(9) . 4_576 ?
O3 C1 C2 117.59(16) . . ?
O4 C1 Cd1 65.02(9) . 4_576 ?
O4 C1 O3 122.65(16) . . ?
O4 C1 C2 119.72(16) . . ?
C2 C1 Cd1 167.61(12) . 4_576 ?
C1 C2 S1 119.40(13) . . ?
C3 C2 S1 111.88(13) . . ?
C3 C2 C1 128.37(17) . . ?
C2 C3 H3 124.1 . . ?
C2 C3 C4 111.87(17) . . ?
C4 C3 H3 124.1 . . ?
C3 C4 H4 123.6 . . ?
C5 C4 C3 112.86(16) . . ?
C5 C4 H4 123.6 . . ?
C4 C5 S1 111.72(13) . . ?
C4 C5 C6 128.05(15) . . ?
C6 C5 S1 119.56(12) . . ?
O1 C6 O2 124.69(15) . . ?
O1 C6 C5 117.37(15) . . ?
O2 C6 C5 117.92(14) . . ?
N1 C7 H7 118.4 . . ?
N1 C7 C8 123.18(18) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.00(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 116.94(15) . . ?
C8 C9 C12 120.45(17) . . ?
C10 C9 C12 122.61(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.59(18) . . ?
C11 C10 H10 120.2 . . ?
N1 C11 C10 123.10(17) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C9 123.70(17) . . ?
C15 C12 C9 127.42(17) . . ?
C15 C12 C13 108.86(15) . . ?
N2 C13 C12 108.92(16) . . ?
N2 C13 C14 123.52(17) . . ?
C12 C13 C14 127.53(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 C16 124.68(16) . . ?
C12 C15 C17 105.65(16) . . ?
C17 C15 C16 129.66(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C15 108.12(15) . . ?
C18 C17 N2 120.47(15) . . ?
C18 C17 C15 131.39(17) . . ?
C17 C18 C19 119.60(15) . . ?
C17 C18 C25 120.61(16) . . ?
C25 C18 C19 119.73(15) . . ?
C20 C19 C18 121.6(2) . . ?
C24 C19 C18 118.99(19) . . ?
C24 C19 C20 119.4(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.5(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N3 C25 C18 120.38(15) . . ?
N3 C25 C26 108.31(14) . . ?
C18 C25 C26 131.30(17) . . ?
C25 C26 C27 127.86(17) . . ?
C28 C26 C25 106.16(16) . . ?
C28 C26 C27 125.75(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 107.90(14) . . ?
C26 C28 C31 126.69(17) . . ?
C29 C28 C31 125.38(16) . . ?
N3 C29 C28 108.83(15) . . ?
N3 C29 C30 122.19(16) . . ?
C28 C29 C30 128.92(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 121.04(17) . . ?
C35 C31 C28 122.17(18) . . ?
C35 C31 C32 116.79(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.61(18) . . ?
C33 C32 H32 120.2 . . ?
N4 C33 C32 123.18(18) . . ?
N4 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N4 C34 H34 118.5 . . ?
N4 C34 C35 122.92(18) . . ?
C35 C34 H34 118.5 . . ?
C31 C35 H35 120.0 . . ?
C34 C35 C31 120.04(19) . . ?
C34 C35 H35 120.0 . . ?
F1 B1 N2 110.28(16) . . ?
F1 B1 N3 110.41(16) . . ?
F2 B1 F1 109.49(17) . . ?
F2 B1 N2 110.15(16) . . ?
F2 B1 N3 110.21(16) . . ?
N3 B1 N2 106.27(15) . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O4 0.85 2.09 2.875(3) 153.4 . yes
O6 H6A O5 0.85 2.07 2.813(6) 146.2 4_465 yes

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
Cd1 O1 C6 O2 -20.5(2) . . . . ?
Cd1 O1 C6 C5 157.63(12) . . . . ?
Cd1 O2 C6 O1 111.46(17) 3_766 . . . ?
Cd1 O2 C6 C5 -66.65(19) 3_766 . . . ?
Cd1 O3 C1 O4 -11.22(19) 4_576 . . . ?
Cd1 O3 C1 C2 166.47(13) 4_576 . . . ?
Cd1 O4 C1 O3 10.55(18) 4_576 . . . ?
Cd1 O4 C1 C2 -167.10(14) 4_576 . . . ?
Cd1 N1 C7 C8 176.8(2) . . . . ?
Cd1 N1 C11 C10 -177.49(17) . . . . ?
Cd1 N4 C33 C32 -178.29(15) 1_445 . . . ?
Cd1 N4 C34 C35 177.88(17) 1_445 . . . ?
Cd1 C1 C2 S1 62.4(7) 4_576 . . . ?
Cd1 C1 C2 C3 -110.3(6) 4_576 . . . ?
S1 C2 C3 C4 1.1(3) . . . . ?
S1 C5 C6 O1 166.64(13) . . . . ?
S1 C5 C6 O2 -15.1(2) . . . . ?
O3 C1 C2 S1 -6.0(2) . . . . ?
O3 C1 C2 C3 -178.7(2) . . . . ?
O4 C1 C2 S1 171.74(14) . . . . ?
O4 C1 C2 C3 -1.0(3) . . . . ?
N1 C7 C8 C9 0.0(4) . . . . ?
N2 C17 C18 C19 175.46(18) . . . . ?
N2 C17 C18 C25 -1.9(3) . . . . ?
N3 C25 C26 C27 -174.5(3) . . . . ?
N3 C25 C26 C28 0.1(2) . . . . ?
N4 C34 C35 C31 0.3(4) . . . . ?
C1 C2 C3 C4 174.26(19) . . . . ?
C2 S1 C5 C4 -0.54(16) . . . . ?
C2 S1 C5 C6 170.81(14) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 S1 1.3(3) . . . . ?
C3 C4 C5 C6 -169.16(19) . . . . ?
C4 C5 C6 O1 -23.6(3) . . . . ?
C4 C5 C6 O2 154.7(2) . . . . ?
C5 S1 C2 C1 -174.18(15) . . . . ?
C5 S1 C2 C3 -0.35(17) . . . . ?
C7 N1 C11 C10 1.0(3) . . . . ?
C7 C8 C9 C10 2.5(4) . . . . ?
C7 C8 C9 C12 -176.5(2) . . . . ?
C8 C9 C10 C11 -3.2(3) . . . . ?
C8 C9 C12 C13 83.8(3) . . . . ?
C8 C9 C12 C15 -94.4(3) . . . . ?
C9 C10 C11 N1 1.5(4) . . . . ?
C9 C12 C13 N2 -176.97(18) . . . . ?
C9 C12 C13 C14 4.6(4) . . . . ?
C9 C12 C15 C16 -3.4(3) . . . . ?
C9 C12 C15 C17 176.56(19) . . . . ?
C10 C9 C12 C13 -95.2(3) . . . . ?
C10 C9 C12 C15 86.7(3) . . . . ?
C11 N1 C7 C8 -1.8(4) . . . . ?
C12 C9 C10 C11 175.8(2) . . . . ?
C12 C15 C17 N2 1.5(2) . . . . ?
C12 C15 C17 C18 -176.6(2) . . . . ?
C13 N2 C17 C15 -0.7(2) . . . . ?
C13 N2 C17 C18 177.71(18) . . . . ?
C13 N2 B1 F1 -53.2(3) . . . . ?
C13 N2 B1 F2 67.8(3) . . . . ?
C13 N2 B1 N3 -172.87(18) . . . . ?
C13 C12 C15 C16 178.2(2) . . . . ?
C13 C12 C15 C17 -1.8(2) . . . . ?
C15 C12 C13 N2 1.5(2) . . . . ?
C15 C12 C13 C14 -177.0(2) . . . . ?
C15 C17 C18 C19 -6.6(3) . . . . ?
C15 C17 C18 C25 176.0(2) . . . . ?
C16 C15 C17 N2 -178.5(2) . . . . ?
C16 C15 C17 C18 3.4(4) . . . . ?
C17 N2 C13 C12 -0.5(2) . . . . ?
C17 N2 C13 C14 178.1(2) . . . . ?
C17 N2 B1 F1 137.03(18) . . . . ?
C17 N2 B1 F2 -102.0(2) . . . . ?
C17 N2 B1 N3 17.4(3) . . . . ?
C17 C18 C19 C20 88.1(2) . . . . ?
C17 C18 C19 C24 -92.5(2) . . . . ?
C17 C18 C25 N3 5.2(3) . . . . ?
C17 C18 C25 C26 -176.0(2) . . . . ?
C18 C19 C20 C21 179.2(2) . . . . ?
C18 C19 C24 C23 -179.9(3) . . . . ?
C18 C25 C26 C27 6.6(4) . . . . ?
C18 C25 C26 C28 -178.7(2) . . . . ?
C19 C18 C25 N3 -172.11(18) . . . . ?
C19 C18 C25 C26 6.6(3) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C19 0.7(5) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C25 N3 C29 C28 0.3(2) . . . . ?
C25 N3 C29 C30 -177.2(2) . . . . ?
C25 N3 B1 F1 -133.48(19) . . . . ?
C25 N3 B1 F2 105.4(2) . . . . ?
C25 N3 B1 N2 -13.9(3) . . . . ?
C25 C18 C19 C20 -94.5(2) . . . . ?
C25 C18 C19 C24 84.9(3) . . . . ?
C25 C26 C28 C29 0.0(3) . . . . ?
C25 C26 C28 C31 178.1(2) . . . . ?
C26 C28 C29 N3 -0.2(3) . . . . ?
C26 C28 C29 C30 177.1(2) . . . . ?
C26 C28 C31 C32 -43.3(3) . . . . ?
C26 C28 C31 C35 137.7(2) . . . . ?
C27 C26 C28 C29 174.8(3) . . . . ?
C27 C26 C28 C31 -7.1(4) . . . . ?
C28 C31 C32 C33 179.84(19) . . . . ?
C28 C31 C35 C34 179.7(2) . . . . ?
C29 N3 C25 C18 178.75(19) . . . . ?
C29 N3 C25 C26 -0.3(2) . . . . ?
C29 N3 B1 F1 52.7(3) . . . . ?
C29 N3 B1 F2 -68.3(3) . . . . ?
C29 N3 B1 N2 172.33(18) . . . . ?
C29 C28 C31 C32 134.5(2) . . . . ?
C29 C28 C31 C35 -44.5(3) . . . . ?
C31 C28 C29 N3 -178.3(2) . . . . ?
C31 C28 C29 C30 -1.0(4) . . . . ?
C31 C32 C33 N4 0.6(3) . . . . ?
C32 C31 C35 C34 0.7(3) . . . . ?
C33 N4 C34 C35 -0.9(3) . . . . ?
C34 N4 C33 C32 0.4(3) . . . . ?
C35 C31 C32 C33 -1.1(3) . . . . ?
B1 N2 C13 C12 -171.63(19) . . . . ?
B1 N2 C13 C14 6.9(3) . . . . ?
B1 N2 C17 C15 170.64(18) . . . . ?
B1 N2 C17 C18 -11.0(3) . . . . ?
B1 N3 C25 C18 4.1(3) . . . . ?
B1 N3 C25 C26 -174.94(19) . . . . ?
B1 N3 C29 C28 174.91(19) . . . . ?
B1 N3 C29 C30 -2.6(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 8 electrons were 
found in a volume of 116Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 8 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.483 0.042 0.900 29.3 1.9 '0.2 H2O'
2 0.483 0.458 0.400 29.3 1.9 '0.2 H2O'
3 0.517 0.542 0.600 29.3 1.9 '0.2 H2O'
4 0.517 0.958 0.100 29.3 1.9 '0.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 1
_olex2_submission_special_instructions 'No special instructions were received'
