# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_mo_fx_20201225_0m
_database_code_depnum_ccdc_archive 'CCDC 2119848'
loop_
_audit_author_name
_audit_author_address
'Xing Feng'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 N4 O4 S, 1.5(C2 H6 O), 0.5(H2 O)'
_chemical_formula_sum            'C49 H48 N4 O6 S'
_chemical_formula_weight         820.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   10.964(5)
_cell_length_b                   22.254(9)
_cell_length_c                   18.198(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.095(14)
_cell_angle_gamma                90
_cell_volume                     4384(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8691.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53610
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.483
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      230.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7580
_reflns_number_total             13175
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      1.083
_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)+(0.1572P)²+0.8557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2773
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C50-C47
 1.46 with sigma of 0.01
 C49-C48
 1.46 with sigma of 0.01
 C50-O5
 2.6 with sigma of 0.01
 O5-C47
 1.46 with sigma of 0.01
 O6-C48
 1.43 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
O5 \\sim C47 \\sim C50 \\sim C49 \\sim C48 \\sim O6: within 2A with sigma of
0.0051 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.0051 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, O5, C50, C49, C48, O6
 with sigma for 1-2 distances of 0.0051 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: C47(0.75) H47A(0.75) H47B(0.75) C48(0.75) H48A(0.75) H48B(0.75)
 O5(0.75) H5A(0.75) C49(0.75) H49A(0.75) H49B(0.75) H49C(0.75) C50(0.75)
 H50A(0.75) H50B(0.75) H50C(0.75) O6(0.75) H6(0.75) H7A(0.5) H7B(0.5)
6.a Riding coordinates:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), O5(H5A),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), O6(H6), O7(H7A,H7B)
6.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C16(H16), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C30(H30), C32(H32), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42)
6.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.43637(7) 0.39635(3) 0.54436(3) 0.04391(19) Uani 1 1 d . . . . .
O1 O 0.65789(19) 0.03335(8) 0.88907(12) 0.0553(5) Uani 1 1 d . . . . .
O2 O 0.1766(2) 0.97340(8) 0.50504(13) 0.0601(5) Uani 1 1 d . . . . .
N1 N 0.39542(19) 0.46584(9) 0.54126(10) 0.0380(4) Uani 1 1 d . . . . .
N2 N 0.4893(2) 0.38836(8) 0.63153(10) 0.0383(4) Uani 1 1 d . . . . .
O3 O -0.0525(2) 0.68237(12) 0.14543(11) 0.0713(7) Uani 1 1 d . . . . .
N3 N 0.6980(2) 0.27779(9) 0.95703(11) 0.0471(5) Uani 1 1 d . . . . .
O4 O 0.9197(2) 0.31911(11) 1.25047(11) 0.0686(6) Uani 1 1 d . . . . .
N4 N 0.1960(3) 0.73036(9) 0.43163(11) 0.0543(6) Uani 1 1 d . . . . .
C1 C 0.5129(2) 0.45593(9) 0.74107(11) 0.0331(4) Uani 1 1 d . . . . .
C2 C 0.4225(2) 0.48702(9) 0.61156(11) 0.0326(4) Uani 1 1 d . . . . .
C3 C 0.3517(2) 0.59476(9) 0.58129(12) 0.0344(5) Uani 1 1 d . . . . .
C4 C 0.4071(2) 0.54821(9) 0.63402(11) 0.0335(4) Uani 1 1 d . . . . .
C5 C 0.5238(2) 0.34941(10) 0.78873(12) 0.0383(5) Uani 1 1 d . . . . .
H5 H 0.468000 0.337839 0.746472 0.046 Uiso 1 1 calc R . . . .
C6 C 0.5610(2) 0.40968(9) 0.79690(11) 0.0340(5) Uani 1 1 d . . . . .
C7 C 0.5677(2) 0.30646(10) 0.84175(12) 0.0399(5) Uani 1 1 d . . . . .
H7 H 0.541392 0.266379 0.834698 0.048 Uiso 1 1 calc R . . . .
C8 C 0.4994(2) 0.51551(10) 0.76009(12) 0.0384(5) Uani 1 1 d . . . . .
H8 H 0.524680 0.527064 0.809847 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6428(2) 0.42487(10) 0.86118(11) 0.0362(5) Uani 1 1 d . . . . .
H9 H 0.669049 0.464956 0.868250 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3909(2) 0.65460(10) 0.58936(12) 0.0379(5) Uani 1 1 d . . . . .
H10 H 0.453260 0.664953 0.628946 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3403(2) 0.69884(10) 0.54058(12) 0.0409(5) Uani 1 1 d . . . . .
H11 H 0.369049 0.738561 0.547338 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4756(2) 0.44209(9) 0.66411(11) 0.0325(4) Uani 1 1 d . . . . .
C13 C 0.4493(2) 0.55991(10) 0.70816(12) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.444554 0.599602 0.725157 0.046 Uiso 1 1 calc R . . . .
C14 C 0.6504(2) 0.32196(10) 0.90537(11) 0.0366(5) Uani 1 1 d . . . . .
C15 C 0.2573(2) 0.58164(10) 0.52212(13) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.228818 0.541898 0.515179 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6864(2) 0.38231(10) 0.91497(12) 0.0374(5) Uani 1 1 d . . . . .
H16 H 0.740197 0.394059 0.957989 0.045 Uiso 1 1 calc R . . . .
C17 C 0.2470(2) 0.68534(10) 0.48145(12) 0.0410(5) Uani 1 1 d . . . . .
C18 C 0.1343(3) 0.66994(12) 0.23783(13) 0.0466(6) Uani 1 1 d . . . . .
H18 H 0.174263 0.646683 0.205664 0.056 Uiso 1 1 calc R . . . .
C19 C 0.6727(2) 0.09412(10) 0.90260(14) 0.0408(5) Uani 1 1 d . . . . .
C20 C 0.2052(2) 0.62594(11) 0.47364(13) 0.0427(6) Uani 1 1 d . . . . .
H20 H 0.140854 0.615977 0.435022 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7522(3) 0.29186(10) 1.03157(12) 0.0422(6) Uani 1 1 d . . . . .
C22 C 0.1458(2) 0.86857(11) 0.53871(14) 0.0429(5) Uani 1 1 d . . . . .
H22 H 0.119186 0.879230 0.583571 0.052 Uiso 1 1 calc R . . . .
C23 C 0.1525(2) 0.80863(11) 0.51910(14) 0.0438(6) Uani 1 1 d . . . . .
H23 H 0.129301 0.778891 0.550866 0.053 Uiso 1 1 calc R . . . .
C24 C 0.1935(3) 0.68234(11) 0.30979(13) 0.0451(6) Uani 1 1 d . . . . .
H24 H 0.273729 0.667595 0.325648 0.054 Uiso 1 1 calc R . . . .
C25 C 0.6888(3) 0.21551(10) 0.93760(13) 0.0422(6) Uani 1 1 d . . . . .
C26 C 0.1360(3) 0.71602(11) 0.35811(13) 0.0485(6) Uani 1 1 d . . . . .
C27 C 0.6950(2) 0.32834(12) 1.07681(13) 0.0441(6) Uani 1 1 d . . . . .
H27 H 0.618750 0.346164 1.057933 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7489(3) 0.33927(13) 1.15061(14) 0.0482(6) Uani 1 1 d . . . . .
H28 H 0.709437 0.364737 1.180731 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1928(3) 0.79152(11) 0.45355(13) 0.0467(6) Uani 1 1 d . . . . .
C30 C 0.8677(3) 0.26653(12) 1.06029(16) 0.0534(7) Uani 1 1 d . . . . .
H30 H 0.909189 0.242766 1.029408 0.064 Uiso 1 1 calc R . . . .
C31 C 0.1787(3) 0.91267(11) 0.49181(15) 0.0458(6) Uani 1 1 d . . . . .
C32 C 0.7514(3) 0.19244(11) 0.88386(15) 0.0513(6) Uani 1 1 d . . . . .
H32 H 0.799990 0.217933 0.859159 0.062 Uiso 1 1 calc R . . . .
C33 C 0.0159(3) 0.69204(13) 0.21363(14) 0.0524(7) Uani 1 1 d . . . . .
C34 C 0.6095(3) 0.11659(12) 0.95665(15) 0.0478(6) Uani 1 1 d . . . . .
H34 H 0.561306 0.090835 0.981264 0.057 Uiso 1 1 calc R . . . .
C35 C 0.6175(3) 0.17722(12) 0.97445(14) 0.0478(6) Uani 1 1 d . . . . .
H35 H 0.574933 0.192551 1.011326 0.057 Uiso 1 1 calc R . . . .
C36 C 0.7429(3) 0.13156(12) 0.86604(15) 0.0509(6) Uani 1 1 d . . . . .
H36 H 0.785078 0.116080 0.829069 0.061 Uiso 1 1 calc R . . . .
C37 C 0.8608(3) 0.31241(13) 1.17926(14) 0.0508(6) Uani 1 1 d . . . . .
C38 C 0.9205(3) 0.27629(14) 1.13338(16) 0.0546(7) Uani 1 1 d . . . . .
H38 H 0.996863 0.258550 1.152229 0.066 Uiso 1 1 calc R . . . .
C39 C 0.0168(3) 0.73723(16) 0.33375(16) 0.0698(10) Uani 1 1 d . . . . .
H39 H -0.024507 0.758983 0.366663 0.084 Uiso 1 1 calc R . . . .
C40 C 0.2275(3) 0.83642(13) 0.40749(16) 0.0628(8) Uani 1 1 d . . . . .
H40 H 0.256689 0.825775 0.363406 0.075 Uiso 1 1 calc R . . . .
C41 C 0.2194(4) 0.89628(13) 0.42592(18) 0.0631(8) Uani 1 1 d . . . . .
H41 H 0.241507 0.926102 0.393884 0.076 Uiso 1 1 calc R . . . .
C42 C -0.0411(3) 0.72679(17) 0.26249(16) 0.0723(10) Uani 1 1 d . . . . .
H42 H -0.119765 0.743150 0.246307 0.087 Uiso 1 1 calc R . . . .
C43 C 0.7384(3) 0.00547(14) 0.8462(2) 0.0646(8) Uani 1 1 d . . . . .
H43A H 0.727021 0.023138 0.796824 0.097 Uiso 1 1 calc GR . . . .
H43B H 0.720428 -0.037191 0.842221 0.097 Uiso 1 1 calc GR . . . .
H43C H 0.823202 0.011298 0.869957 0.097 Uiso 1 1 calc GR . . . .
C44 C -0.0026(3) 0.64690(16) 0.09471(16) 0.0654(9) Uani 1 1 d . . . . .
H44A H -0.063616 0.641003 0.050546 0.098 Uiso 1 1 d R . . . .
H44B H 0.021394 0.608243 0.117066 0.098 Uiso 1 1 d R . . . .
H44C H 0.069404 0.666743 0.081156 0.098 Uiso 1 1 d R . . . .
C45 C 0.1308(4) 0.99232(14) 0.5705(2) 0.0742(10) Uani 1 1 d . . . . .
H45A H 0.045364 0.979959 0.567406 0.111 Uiso 1 1 d R . . . .
H45B H 0.136284 1.035749 0.574756 0.111 Uiso 1 1 d R . . . .
H45C H 0.179774 0.974079 0.613806 0.111 Uiso 1 1 d R . . . .
C46 C 0.8570(4) 0.3484(2) 1.30185(19) 0.0950(14) Uani 1 1 d . . . . .
H46A H 0.853108 0.391146 1.291144 0.143 Uiso 1 1 d R . . . .
H46B H 0.901068 0.341956 1.351814 0.143 Uiso 1 1 d R . . . .
H46C H 0.773948 0.332506 1.298194 0.143 Uiso 1 1 d R . . . .
C47 C 0.1505(6) 0.4063(3) 0.6623(4) 0.0996(17) Uani 0.75 1 d D U . A 1
H47A H 0.216310 0.399574 0.632503 0.119 Uiso 0.75 1 calc R . . A 1
H47B H 0.090666 0.373552 0.651568 0.119 Uiso 0.75 1 calc R . . A 1
C48 C -0.0084(6) 0.5315(3) 0.8409(4) 0.1017(18) Uani 0.75 1 d D U . B 2
H48A H -0.046159 0.566333 0.813152 0.122 Uiso 0.75 1 calc R . . B 2
H48B H -0.076573 0.503970 0.845205 0.122 Uiso 0.75 1 calc R . . B 2
O5 O 0.0916(6) 0.4608(3) 0.6405(4) 0.157(2) Uani 0.75 1 d D U . A 1
H5A H 0.128441 0.488815 0.664628 0.235 Uiso 0.75 1 d R . . A 1
C49 C 0.0672(5) 0.4992(4) 0.7852(4) 0.133(3) Uani 0.75 1 d D U . B 2
H49A H 0.085229 0.527535 0.747787 0.199 Uiso 0.75 1 d R . . B 2
H49B H 0.018608 0.466235 0.761157 0.199 Uiso 0.75 1 d R . . B 2
H49C H 0.143938 0.483805 0.812527 0.199 Uiso 0.75 1 d R . . B 2
C50 C 0.2099(5) 0.4039(4) 0.7500(3) 0.143(3) Uani 0.75 1 d D U . A 1
H50A H 0.294259 0.389744 0.753367 0.215 Uiso 0.75 1 d R . . A 1
H50B H 0.162639 0.375594 0.774687 0.215 Uiso 0.75 1 d R . . A 1
H50C H 0.209599 0.442874 0.773907 0.215 Uiso 0.75 1 d R . . A 1
O6 O 0.0294(8) 0.5536(4) 0.9149(4) 0.199(3) Uani 0.75 1 d D U . B 2
H6 H 0.095111 0.574222 0.921630 0.298 Uiso 0.75 1 d R . . B 2
O7 O 0.000000 0.500000 1.000000 0.130(2) Uani 1 2 d S T P C 3
H7A H 0.010550 0.517280 0.956680 0.195 Uiso 0.5 1 d R . . C 3
H7B H -0.079010 0.498090 0.996830 0.195 Uiso 0.5 1 d R . . C 3


_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
S1 N1 1.609(2) . ?
S1 N2 1.611(2) . ?
O1 C19 1.379(3) . ?
O1 C43 1.412(4) . ?
O2 C31 1.373(3) . ?
O2 C45 1.427(4) . ?
N1 C2 1.352(3) . ?
N2 C12 1.354(3) . ?
O3 C33 1.362(3) . ?
O3 C44 1.391(4) . ?
N3 C14 1.403(3) . ?
N3 C21 1.427(3) . ?
N3 C25 1.430(3) . ?
O4 C37 1.362(3) . ?
O4 C46 1.406(5) . ?
N4 C17 1.406(3) . ?
N4 C26 1.431(3) . ?
N4 C29 1.420(3) . ?
C1 C6 1.483(3) . ?
C1 C8 1.384(3) . ?
C1 C12 1.429(3) . ?
C2 C4 1.439(3) . ?
C2 C12 1.441(3) . ?
C3 C4 1.476(3) . ?
C3 C10 1.400(3) . ?
C3 C15 1.401(3) . ?
C4 C13 1.380(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.403(3) . ?
C5 C7 1.389(3) . ?
C6 C9 1.398(3) . ?
C7 H7 0.9400 . ?
C7 C14 1.396(3) . ?
C8 H8 0.9400 . ?
C8 C13 1.417(3) . ?
C9 H9 0.9400 . ?
C9 C16 1.391(3) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9400 . ?
C11 C17 1.395(3) . ?
C13 H13 0.9400 . ?
C14 C16 1.403(3) . ?
C15 H15 0.9400 . ?
C15 C20 1.385(3) . ?
C16 H16 0.9400 . ?
C17 C20 1.399(3) . ?
C18 H18 0.9400 . ?
C18 C24 1.394(3) . ?
C18 C33 1.393(4) . ?
C19 C34 1.383(4) . ?
C19 C36 1.375(4) . ?
C20 H20 0.9400 . ?
C21 C27 1.376(4) . ?
C21 C30 1.409(4) . ?
C22 H22 0.9400 . ?
C22 C23 1.386(3) . ?
C22 C31 1.385(4) . ?
C23 H23 0.9400 . ?
C23 C29 1.389(4) . ?
C24 H24 0.9400 . ?
C24 C26 1.382(4) . ?
C25 C32 1.379(4) . ?
C25 C35 1.398(4) . ?
C26 C39 1.394(4) . ?
C27 H27 0.9400 . ?
C27 C28 1.400(3) . ?
C28 H28 0.9400 . ?
C28 C37 1.390(4) . ?
C29 C40 1.395(4) . ?
C30 H30 0.9400 . ?
C30 C38 1.381(4) . ?
C31 C41 1.393(4) . ?
C32 H32 0.9400 . ?
C32 C36 1.393(4) . ?
C33 C42 1.398(4) . ?
C34 H34 0.9400 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.395(4) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?
C39 C42 1.370(4) . ?
C40 H40 0.9400 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9699 . ?
C44 H44B 0.9701 . ?
C44 H44C 0.9698 . ?
C45 H45A 0.9698 . ?
C45 H45B 0.9707 . ?
C45 H45C 0.9697 . ?
C46 H46A 0.9696 . ?
C46 H46B 0.9705 . ?
C46 H46C 0.9700 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 O5 1.401(7) . ?
C47 C50 1.627(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 C49 1.580(7) . ?
C48 O6 1.4319(11) . ?
O5 H5A 0.8299 . ?
C49 H49A 0.9703 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9701 . ?
C50 H50C 0.9699 . ?
O6 H6 0.8467 . ?
O7 H7A 0.9009 3_567 ?
O7 H7A 0.9009 . ?
O7 H7B 0.8601 3_567 ?
O7 H7B 0.8601 . ?

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 S1 N2 101.30(9) . . ?
C19 O1 C43 117.6(2) . . ?
C31 O2 C45 117.0(2) . . ?
C2 N1 S1 106.48(14) . . ?
C12 N2 S1 106.63(14) . . ?
C33 O3 C44 118.5(2) . . ?
C14 N3 C21 122.57(19) . . ?
C14 N3 C25 120.62(18) . . ?
C21 N3 C25 116.76(17) . . ?
C37 O4 C46 118.4(2) . . ?
C17 N4 C26 121.4(2) . . ?
C17 N4 C29 121.8(2) . . ?
C29 N4 C26 116.63(18) . . ?
C8 C1 C6 122.27(18) . . ?
C8 C1 C12 115.21(18) . . ?
C12 C1 C6 122.51(18) . . ?
N1 C2 C4 125.50(18) . . ?
N1 C2 C12 113.03(19) . . ?
C4 C2 C12 121.40(18) . . ?
C10 C3 C4 120.78(19) . . ?
C10 C3 C15 117.13(19) . . ?
C15 C3 C4 122.1(2) . . ?
C2 C4 C3 122.28(18) . . ?
C13 C4 C2 114.83(18) . . ?
C13 C4 C3 122.88(19) . . ?
C6 C5 H5 119.3 . . ?
C7 C5 H5 119.3 . . ?
C7 C5 C6 121.4(2) . . ?
C5 C6 C1 121.66(18) . . ?
C9 C6 C1 121.11(19) . . ?
C9 C6 C5 117.20(18) . . ?
C5 C7 H7 119.5 . . ?
C5 C7 C14 121.0(2) . . ?
C14 C7 H7 119.5 . . ?
C1 C8 H8 118.4 . . ?
C1 C8 C13 123.2(2) . . ?
C13 C8 H8 118.4 . . ?
C6 C9 H9 119.1 . . ?
C16 C9 C6 121.8(2) . . ?
C16 C9 H9 119.1 . . ?
C3 C10 H10 119.2 . . ?
C11 C10 C3 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C17 120.9(2) . . ?
C17 C11 H11 119.6 . . ?
N2 C12 C1 125.82(18) . . ?
N2 C12 C2 112.54(18) . . ?
C1 C12 C2 121.59(19) . . ?
C4 C13 C8 123.7(2) . . ?
C4 C13 H13 118.1 . . ?
C8 C13 H13 118.1 . . ?
N3 C14 C16 121.3(2) . . ?
C7 C14 N3 120.4(2) . . ?
C7 C14 C16 118.21(19) . . ?
C3 C15 H15 119.3 . . ?
C20 C15 C3 121.5(2) . . ?
C20 C15 H15 119.3 . . ?
C9 C16 C14 120.4(2) . . ?
C9 C16 H16 119.8 . . ?
C14 C16 H16 119.8 . . ?
C11 C17 N4 120.8(2) . . ?
C11 C17 C20 118.06(19) . . ?
C20 C17 N4 121.1(2) . . ?
C24 C18 H18 120.0 . . ?
C33 C18 H18 120.0 . . ?
C33 C18 C24 120.0(2) . . ?
O1 C19 C34 115.1(2) . . ?
C36 C19 O1 124.5(2) . . ?
C36 C19 C34 120.4(2) . . ?
C15 C20 C17 120.8(2) . . ?
C15 C20 H20 119.6 . . ?
C17 C20 H20 119.6 . . ?
C27 C21 N3 122.5(2) . . ?
C27 C21 C30 118.8(2) . . ?
C30 C21 N3 118.7(2) . . ?
C23 C22 H22 120.2 . . ?
C31 C22 H22 120.2 . . ?
C31 C22 C23 119.6(2) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C29 121.5(2) . . ?
C29 C23 H23 119.3 . . ?
C18 C24 H24 119.6 . . ?
C26 C24 C18 120.9(2) . . ?
C26 C24 H24 119.6 . . ?
C32 C25 N3 120.8(2) . . ?
C32 C25 C35 119.5(2) . . ?
C35 C25 N3 119.7(2) . . ?
C24 C26 N4 121.8(2) . . ?
C24 C26 C39 118.7(2) . . ?
C39 C26 N4 119.4(2) . . ?
C21 C27 H27 119.6 . . ?
C21 C27 C28 120.9(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C37 C28 C27 119.9(3) . . ?
C37 C28 H28 120.0 . . ?
C23 C29 N4 122.0(2) . . ?
C23 C29 C40 118.3(2) . . ?
C40 C29 N4 119.8(2) . . ?
C21 C30 H30 119.7 . . ?
C38 C30 C21 120.6(3) . . ?
C38 C30 H30 119.7 . . ?
O2 C31 C22 125.2(3) . . ?
O2 C31 C41 115.2(2) . . ?
C22 C31 C41 119.7(2) . . ?
C25 C32 H32 119.8 . . ?
C25 C32 C36 120.3(3) . . ?
C36 C32 H32 119.8 . . ?
O3 C33 C18 125.7(2) . . ?
O3 C33 C42 115.5(2) . . ?
C18 C33 C42 118.8(2) . . ?
C19 C34 H34 120.1 . . ?
C19 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C25 C35 H35 120.0 . . ?
C34 C35 C25 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C19 C36 C32 119.9(3) . . ?
C19 C36 H36 120.0 . . ?
C32 C36 H36 120.0 . . ?
O4 C37 C28 124.6(3) . . ?
O4 C37 C38 115.8(2) . . ?
C28 C37 C38 119.6(2) . . ?
C30 C38 C37 120.1(2) . . ?
C30 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C26 C39 H39 119.5 . . ?
C42 C39 C26 120.9(3) . . ?
C42 C39 H39 119.5 . . ?
C29 C40 H40 119.6 . . ?
C41 C40 C29 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C31 C41 H41 119.9 . . ?
C40 C41 C31 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C33 C42 H42 119.7 . . ?
C39 C42 C33 120.6(3) . . ?
C39 C42 H42 119.7 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 H44A 109.6 . . ?
O3 C44 H44B 109.5 . . ?
O3 C44 H44C 109.4 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.4 . . ?
O2 C45 H45A 109.4 . . ?
O2 C45 H45B 109.6 . . ?
O2 C45 H45C 109.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.4 . . ?
O4 C46 H46A 109.4 . . ?
O4 C46 H46B 109.3 . . ?
O4 C46 H46C 109.7 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.4 . . ?
H47A C47 H47B 107.7 . . ?
O5 C47 H47A 108.8 . . ?
O5 C47 H47B 108.8 . . ?
O5 C47 C50 113.7(5) . . ?
C50 C47 H47A 108.8 . . ?
C50 C47 H47B 108.8 . . ?
H48A C48 H48B 105.7 . . ?
C49 C48 H48A 104.5 . . ?
C49 C48 H48B 104.5 . . ?
O6 C48 H48A 104.5 . . ?
O6 C48 H48B 104.5 . . ?
O6 C48 C49 131.0(7) . . ?
C47 O5 H5A 109.7 . . ?
C48 C49 H49A 109.9 . . ?
C48 C49 H49B 109.1 . . ?
C48 C49 H49C 109.4 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 107.6 . . ?
C47 C50 H50B 108.4 . . ?
C47 C50 H50C 112.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 O6 H6 115.7 . . ?
H7A O7 H7B 103.3 3_567 3_567 ?
H7A O7 H7B 76.7 . 3_567 ?
H7A O7 H7B 103.3 . . ?
H7B O7 H7B 180.0 . 3_567 ?

_olex2_submission_special_instructions 'No special instructions were received'
