# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_mo_20181208CFZ_ScPiPr2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc23q7gk
_database_code_depnum_ccdc_archive 'CCDC 1957788'
loop_
_audit_author_name
_audit_author_address
'Fenzhen Chang'
;Sichuan University
China
;
_audit_update_record             
;
2019-10-07 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H74 Cl3 F0 N4 O8 S0 Sc'
_chemical_formula_weight         914.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.2602(4)
_cell_length_b                   14.2440(5)
_cell_length_c                   25.4714(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4811.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9768
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.23

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.371
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41155
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11917
_reflns_number_gt                10924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+0.9209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(7)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         11917
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.44937(3) 0.46339(3) 0.50923(2) 0.01787(9) Uani 1 1 d . . . . .
H1 H 0.360(4) 0.540(4) 0.808(2) 0.101(18) Uiso 1 1 d . . . . .
Cl1 Cl 0.45946(6) 0.91288(5) 0.42868(3) 0.03846(16) Uani 1 1 d . . . . .
O1 O 0.42331(12) 0.52330(12) 0.58487(6) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.34894(16) 0.55590(15) 0.66233(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.1495(3) 0.7194(4) 0.69708(18) 0.0690(13) Uani 1 1 d . . . . .
H1A H 0.078635 0.717531 0.686240 0.104 Uiso 1 1 calc R U . . .
H1B H 0.162968 0.778327 0.715636 0.104 Uiso 1 1 calc R U . . .
H1C H 0.163598 0.666308 0.720454 0.104 Uiso 1 1 calc R U . . .
Cl2 Cl 0.58635(5) 0.35273(5) 0.52535(2) 0.03110(14) Uani 1 1 d . . . . .
H2 H 0.494(5) 0.788(5) 0.471(2) 0.13(2) Uiso 1 1 d . . . . .
O2 O 0.34342(13) 0.36913(12) 0.53403(6) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.26826(15) 0.37926(15) 0.57207(8) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.1817(3) 0.7835(3) 0.60794(14) 0.0558(9) Uani 1 1 d . . . . .
H2A H 0.218080 0.772484 0.575012 0.084 Uiso 1 1 calc R U . . .
H2B H 0.195426 0.847331 0.620361 0.084 Uiso 1 1 calc R U . . .
H2C H 0.109139 0.775988 0.601978 0.084 Uiso 1 1 calc R U . . .
C3 C 0.2166(2) 0.7131(2) 0.64900(14) 0.0420(7) Uani 1 1 d . . . . .
H3 H 0.208646 0.648787 0.633782 0.050 Uiso 1 1 calc R U . . .
N3 N 0.26651(14) 0.53766(15) 0.44528(7) 0.0225(4) Uani 1 1 d . . . . .
O3 O 0.33602(12) 0.55304(12) 0.48570(6) 0.0216(3) Uani 1 1 d . . . . .
Cl3 Cl 0.24957(6) 0.47849(5) 0.76319(2) 0.03676(16) Uani 1 1 d . . . . .
O4 O 0.43995(12) 0.41791(11) 0.42940(6) 0.0214(3) Uani 1 1 d . . . . .
H4 H 0.812(3) 0.571(3) 0.5339(17) 0.060(12) Uiso 1 1 d . . . . .
N4 N 0.39021(15) 0.40151(14) 0.34506(7) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.6095(2) 0.5627(2) 0.74204(11) 0.0398(7) Uani 1 1 d . . . . .
H4A H 0.650690 0.505622 0.743535 0.060 Uiso 1 1 calc R U . . .
H4B H 0.555349 0.558653 0.768121 0.060 Uiso 1 1 calc R U . . .
H4C H 0.651841 0.617444 0.749595 0.060 Uiso 1 1 calc R U . . .
C5 C 0.56378(19) 0.57258(18) 0.68731(10) 0.0281(5) Uani 1 1 d . . . . .
H5 H 0.523411 0.514762 0.679950 0.034 Uiso 1 1 calc R U . . .
O5 O 0.55747(14) 0.57161(14) 0.49640(7) 0.0263(4) Uani 1 1 d . . . . .
H5A H 0.615422 0.551199 0.503256 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6456(2) 0.5801(2) 0.64543(12) 0.0373(6) Uani 1 1 d . . . . .
H6A H 0.614094 0.586756 0.610818 0.056 Uiso 1 1 calc R U . . .
H6B H 0.687336 0.523398 0.646007 0.056 Uiso 1 1 calc R U . . .
H6C H 0.687808 0.635134 0.652565 0.056 Uiso 1 1 calc R U . . .
H6 H 0.353(2) 0.429(2) 0.3219(11) 0.019(7) Uiso 1 1 d . . . . .
O6 O 0.51424(17) 0.75065(15) 0.50032(9) 0.0370(5) Uani 1 1 d . . . . .
C7 C 0.49341(19) 0.65641(18) 0.68379(9) 0.0247(5) Uani 1 1 d . . . . .
H7 H 0.314(2) 0.537(2) 0.6874(12) 0.027(7) Uiso 1 1 d . . . . .
O7 O 0.7575(2) 0.5570(3) 0.50860(13) 0.0848(12) Uani 1 1 d . . . . .
C8 C 0.5294(2) 0.74679(19) 0.69334(11) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.598020 0.755280 0.702965 0.039 Uiso 1 1 calc R U . . .
O8 O 0.4050(2) 0.5768(2) 0.83602(10) 0.0638(8) Uani 1 1 d . . . . .
C9 C 0.4672(3) 0.8243(2) 0.68907(13) 0.0411(7) Uani 1 1 d . . . . .
H9 H 0.493183 0.885172 0.695991 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3673(2) 0.8135(2) 0.67477(13) 0.0412(7) Uani 1 1 d . . . . .
H10 H 0.325456 0.867460 0.672041 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3267(2) 0.7253(2) 0.66428(11) 0.0322(6) Uani 1 1 d . . . . .
H11 H 0.542(3) 0.620(3) 0.4948(14) 0.039(10) Uiso 1 1 d . . . . .
C12 C 0.39174(18) 0.64798(18) 0.66960(9) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.36567(18) 0.50056(16) 0.62186(9) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.31510(19) 0.40515(18) 0.62495(9) 0.0235(5) Uani 1 1 d . . . . .
H14 H 0.259964 0.408601 0.651661 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3909(2) 0.33045(19) 0.64257(10) 0.0315(6) Uani 1 1 d . . . . .
H15A H 0.446798 0.326772 0.616911 0.038 Uiso 1 1 calc R U . . .
H15B H 0.419593 0.348235 0.677042 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3396(3) 0.2349(2) 0.64696(12) 0.0411(7) Uani 1 1 d . . . . .
H16A H 0.390268 0.186524 0.656092 0.049 Uiso 1 1 calc R U . . .
H16B H 0.288444 0.236660 0.675238 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2892(3) 0.2095(2) 0.59512(12) 0.0416(7) Uani 1 1 d . . . . .
H17A H 0.341619 0.200806 0.567857 0.050 Uiso 1 1 calc R U . . .
H17B H 0.252688 0.149346 0.599165 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2163(2) 0.2845(2) 0.57750(11) 0.0330(6) Uani 1 1 d . . . . .
H18A H 0.160752 0.289681 0.603329 0.040 Uiso 1 1 calc R U . . .
H18B H 0.186612 0.266392 0.543300 0.040 Uiso 1 1 calc R U . . .
C19 C 0.19306(18) 0.4544(2) 0.55723(9) 0.0266(5) Uani 1 1 d . . . . .
H19A H 0.227967 0.515845 0.557754 0.032 Uiso 1 1 calc R U . . .
H19B H 0.139870 0.456329 0.584479 0.032 Uiso 1 1 calc R U . . .
C20 C 0.14240(19) 0.4428(2) 0.50385(10) 0.0305(6) Uani 1 1 d . . . . .
H20A H 0.089411 0.491461 0.501057 0.037 Uiso 1 1 calc R U . . .
H20B H 0.107786 0.381170 0.503865 0.037 Uiso 1 1 calc R U . . .
C21 C 0.20632(19) 0.44792(19) 0.45398(9) 0.0257(5) Uani 1 1 d . . . . .
H21A H 0.254123 0.394542 0.454344 0.031 Uiso 1 1 calc R U . . .
H21B H 0.161082 0.439048 0.423463 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1964(2) 0.6217(2) 0.44356(11) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.144357 0.611457 0.416266 0.038 Uiso 1 1 calc R U . . .
H22B H 0.161718 0.628051 0.477807 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3113(2) 0.7046(2) 0.38039(11) 0.0350(6) Uani 1 1 d . . . . .
H24A H 0.351649 0.762423 0.375278 0.042 Uiso 1 1 calc R U . . .
H24B H 0.263372 0.699200 0.350752 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7930(6) 0.5110(5) 0.4690(4) 0.140(4) Uani 1 1 d . . . . .
H23A H 0.864721 0.525796 0.464693 0.210 Uiso 1 1 calc R U . . .
H23B H 0.756278 0.528882 0.437172 0.210 Uiso 1 1 calc R U . . .
H23C H 0.785040 0.443523 0.475182 0.210 Uiso 1 1 calc R U . . .
C25 C 0.3812(2) 0.61914(17) 0.38121(10) 0.0266(5) Uani 1 1 d . . . . .
H25A H 0.415075 0.612725 0.346768 0.032 Uiso 1 1 calc R U . . .
H25B H 0.433678 0.627776 0.408400 0.032 Uiso 1 1 calc R U . . .
C26 C 0.32044(18) 0.53034(18) 0.39295(8) 0.0219(4) Uani 1 1 d . . . . .
H26 H 0.268128 0.523438 0.364938 0.026 Uiso 1 1 calc R U . . .
C27 C 0.38774(17) 0.44415(16) 0.39118(8) 0.0190(4) Uani 1 1 d . . . . .
C28 C 0.45347(18) 0.32204(16) 0.33181(8) 0.0212(4) Uani 1 1 d . . . . .
C29 C 0.52923(18) 0.33654(19) 0.29423(9) 0.0247(5) Uani 1 1 d . . . . .
C30 C 0.5842(2) 0.2585(2) 0.27786(10) 0.0315(6) Uani 1 1 d . . . . .
H30 H 0.634735 0.265736 0.251728 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5662(2) 0.1704(2) 0.29919(11) 0.0339(6) Uani 1 1 d . . . . .
H31 H 0.604575 0.117894 0.287751 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4930(2) 0.15891(19) 0.33675(11) 0.0309(5) Uani 1 1 d . . . . .
H32 H 0.482608 0.098523 0.351615 0.037 Uiso 1 1 calc R U . . .
C33 C 0.43346(18) 0.23415(17) 0.35367(9) 0.0243(5) Uani 1 1 d . . . . .
C34 C 0.3488(2) 0.21551(18) 0.39206(10) 0.0285(5) Uani 1 1 d . . . . .
H34 H 0.308545 0.274383 0.396304 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3895(3) 0.1864(2) 0.44581(12) 0.0424(7) Uani 1 1 d . . . . .
H35A H 0.425399 0.126527 0.442626 0.064 Uiso 1 1 calc R U . . .
H35B H 0.333307 0.179373 0.470476 0.064 Uiso 1 1 calc R U . . .
H35C H 0.435938 0.234660 0.458775 0.064 Uiso 1 1 calc R U . . .
C36 C 0.2794(2) 0.1384(2) 0.37068(14) 0.0447(8) Uani 1 1 d . . . . .
H36A H 0.258116 0.154641 0.334982 0.067 Uiso 1 1 calc R U . . .
H36B H 0.219990 0.132661 0.393312 0.067 Uiso 1 1 calc R U . . .
H36C H 0.315864 0.078524 0.370079 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5525(2) 0.4347(2) 0.27452(10) 0.0326(6) Uani 1 1 d . . . . .
H37 H 0.487365 0.469733 0.271979 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6188(3) 0.4851(2) 0.31492(14) 0.0502(8) Uani 1 1 d . . . . .
H38A H 0.683927 0.453000 0.317607 0.075 Uiso 1 1 calc R U . . .
H38B H 0.585226 0.484456 0.349195 0.075 Uiso 1 1 calc R U . . .
H38C H 0.629587 0.550231 0.303795 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6024(3) 0.4366(3) 0.22023(12) 0.0503(9) Uani 1 1 d . . . . .
H39A H 0.558372 0.405335 0.194731 0.075 Uiso 1 1 calc R U . . .
H39B H 0.667275 0.403838 0.221797 0.075 Uiso 1 1 calc R U . . .
H39C H 0.613285 0.501862 0.209444 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4539(3) 0.7675(2) 0.54504(12) 0.0411(7) Uani 1 1 d . . . . .
H40A H 0.448088 0.835247 0.550846 0.062 Uiso 1 1 calc R U . . .
H40B H 0.485116 0.738073 0.575804 0.062 Uiso 1 1 calc R U . . .
H40C H 0.386660 0.740691 0.539497 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2535(2) 0.7110(2) 0.43166(11) 0.0361(6) Uani 1 1 d . . . . .
H41A H 0.301349 0.723947 0.460612 0.043 Uiso 1 1 calc R U . . .
H41B H 0.205395 0.764008 0.429750 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3842(3) 0.6730(3) 0.82653(17) 0.0663(12) Uani 1 1 d . . . . .
H42A H 0.427265 0.695781 0.797956 0.100 Uiso 1 1 calc R U . . .
H42B H 0.397882 0.709354 0.858420 0.100 Uiso 1 1 calc R U . . .
H42C H 0.313251 0.680355 0.816666 0.100 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
Sc1 O2 2.0435(17) . ?
Sc1 O3 2.0613(17) . ?
Sc1 O5 2.1300(18) . ?
Sc1 O1 2.1354(15) . ?
Sc1 O4 2.1377(15) . ?
Sc1 Cl2 2.4398(8) . ?
O1 C13 1.256(3) . ?
N1 C13 1.316(3) . ?
N1 C12 1.441(3) . ?
N1 H7 0.83(3) . ?
C1 C3 1.516(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 N2 1.398(2) . ?
N2 C19 1.511(3) . ?
N2 C18 1.522(3) . ?
N2 C14 1.528(3) . ?
C2 C3 1.521(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C11 1.521(4) . ?
C3 H3 1.0000 . ?
N3 O3 1.399(2) . ?
N3 C22 1.516(3) . ?
N3 C26 1.516(3) . ?
N3 C21 1.523(3) . ?
O4 C27 1.252(3) . ?
N4 C27 1.323(3) . ?
N4 C28 1.449(3) . ?
N4 H6 0.86(3) . ?
C4 C5 1.527(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.518(4) . ?
C5 C6 1.525(4) . ?
C5 H5 1.0000 . ?
O5 H5A 0.8400 . ?
O5 H11 0.72(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O6 C40 1.412(4) . ?
O6 H2 0.96(7) . ?
C7 C8 1.394(4) . ?
C7 C12 1.401(3) . ?
O7 C23 1.291(9) . ?
O7 H4 0.99(4) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
O8 C42 1.418(6) . ?
O8 H1 1.07(6) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(4) . ?
C13 C14 1.517(3) . ?
C14 C15 1.531(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.525(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C41 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C41 1.517(4) . ?
C24 C25 1.530(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.529(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(3) . ?
C26 H26 1.0000 . ?
C28 C33 1.395(3) . ?
C28 C29 1.403(3) . ?
C29 C30 1.393(4) . ?
C29 C37 1.517(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.512(3) . ?
C34 C35 1.529(4) . ?
C34 C36 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(5) . ?
C37 C39 1.533(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sc1 O3 89.75(7) . . ?
O2 Sc1 O5 170.25(7) . . ?
O3 Sc1 O5 89.87(7) . . ?
O2 Sc1 O1 82.67(6) . . ?
O3 Sc1 O1 84.07(6) . . ?
O5 Sc1 O1 87.60(7) . . ?
O2 Sc1 O4 93.13(6) . . ?
O3 Sc1 O4 82.45(6) . . ?
O5 Sc1 O4 96.47(7) . . ?
O1 Sc1 O4 165.90(7) . . ?
O2 Sc1 Cl2 92.02(5) . . ?
O3 Sc1 Cl2 172.77(5) . . ?
O5 Sc1 Cl2 89.56(6) . . ?
O1 Sc1 Cl2 103.11(5) . . ?
O4 Sc1 Cl2 90.44(5) . . ?
C13 O1 Sc1 132.26(15) . . ?
C13 N1 C12 125.4(2) . . ?
C13 N1 H7 120(2) . . ?
C12 N1 H7 115(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 O2 Sc1 129.55(13) . . ?
O2 N2 C19 111.73(18) . . ?
O2 N2 C18 107.12(18) . . ?
C19 N2 C18 110.6(2) . . ?
O2 N2 C14 110.25(17) . . ?
C19 N2 C14 108.53(18) . . ?
C18 N2 C14 108.55(19) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C2 109.8(3) . . ?
C1 C3 C11 110.5(3) . . ?
C2 C3 C11 113.1(3) . . ?
C1 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
C11 C3 H3 107.8 . . ?
O3 N3 C22 107.57(18) . . ?
O3 N3 C26 110.30(17) . . ?
C22 N3 C26 108.56(19) . . ?
O3 N3 C21 111.69(18) . . ?
C22 N3 C21 110.18(19) . . ?
C26 N3 C21 108.50(18) . . ?
N3 O3 Sc1 126.67(13) . . ?
C27 O4 Sc1 132.97(15) . . ?
C27 N4 C28 125.4(2) . . ?
C27 N4 H6 112.7(19) . . ?
C28 N4 H6 121.7(19) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 109.9(2) . . ?
C7 C5 C4 111.8(2) . . ?
C6 C5 C4 111.3(2) . . ?
C7 C5 H5 107.9 . . ?
C6 C5 H5 107.9 . . ?
C4 C5 H5 107.9 . . ?
Sc1 O5 H5A 109.5 . . ?
Sc1 O5 H11 121(3) . . ?
H5A O5 H11 126.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C40 O6 H2 112(4) . . ?
C8 C7 C12 117.0(2) . . ?
C8 C7 C5 120.4(2) . . ?
C12 C7 C5 122.6(2) . . ?
C23 O7 H4 110(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C42 O8 H1 105(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C3 121.5(3) . . ?
C12 C11 C3 121.6(3) . . ?
C7 C12 C11 123.2(2) . . ?
C7 C12 N1 119.3(2) . . ?
C11 C12 N1 117.4(2) . . ?
O1 C13 N1 122.4(2) . . ?
O1 C13 C14 122.6(2) . . ?
N1 C13 C14 114.9(2) . . ?
C13 C14 N2 110.49(18) . . ?
C13 C14 C15 110.3(2) . . ?
N2 C14 C15 110.9(2) . . ?
C13 C14 H14 108.3 . . ?
N2 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C16 C15 C14 110.4(2) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.1(2) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 111.8(3) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 N2 111.4(2) . . ?
C17 C18 H18A 109.4 . . ?
N2 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N2 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N2 C19 C20 115.9(2) . . ?
N2 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
N2 C19 H19B 108.3 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20A 107.5 . . ?
C21 C20 H20A 107.5 . . ?
C19 C20 H20B 107.5 . . ?
C21 C20 H20B 107.5 . . ?
H20A C20 H20B 107.0 . . ?
N3 C21 C20 116.9(2) . . ?
N3 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
N3 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C41 C22 N3 111.2(2) . . ?
C41 C22 H22A 109.4 . . ?
N3 C22 H22A 109.4 . . ?
C41 C22 H22B 109.4 . . ?
N3 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C41 C24 C25 110.0(2) . . ?
C41 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C41 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O7 C23 H23A 109.5 . . ?
O7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C24 110.0(2) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N3 C26 C27 111.04(19) . . ?
N3 C26 C25 111.3(2) . . ?
C27 C26 C25 110.70(19) . . ?
N3 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C25 C26 H26 107.9 . . ?
O4 C27 N4 122.7(2) . . ?
O4 C27 C26 122.91(19) . . ?
N4 C27 C26 114.3(2) . . ?
C33 C28 C29 122.7(2) . . ?
C33 C28 N4 119.9(2) . . ?
C29 C28 N4 117.3(2) . . ?
C30 C29 C28 117.5(2) . . ?
C30 C29 C37 122.0(2) . . ?
C28 C29 C37 120.5(2) . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 117.2(2) . . ?
C28 C33 C34 123.8(2) . . ?
C32 C33 C34 118.9(2) . . ?
C33 C34 C35 111.4(2) . . ?
C33 C34 C36 110.0(2) . . ?
C35 C34 C36 109.6(3) . . ?
C33 C34 H34 108.6 . . ?
C35 C34 H34 108.6 . . ?
C36 C34 H34 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 109.1(2) . . ?
C29 C37 C39 113.7(3) . . ?
C38 C37 C39 110.5(3) . . ?
C29 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C22 C41 C24 112.1(2) . . ?
C22 C41 H41A 109.2 . . ?
C24 C41 H41A 109.2 . . ?
C22 C41 H41B 109.2 . . ?
C24 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.051

