# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_q1
_database_code_depnum_ccdc_archive 'CCDC 2239223'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 Ca N3 O9 S3'
_chemical_formula_weight         623.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3256(2)
_cell_length_b                   10.1523(2)
_cell_length_c                   16.0192(3)
_cell_angle_alpha                85.5190(10)
_cell_angle_beta                 89.9810(10)
_cell_angle_gamma                76.7020(10)
_cell_volume                     1313.46(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3616
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8937
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4552
_reflns_number_gt                3980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0536P)²+1.4970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4552
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.91705(6) -0.32676(5) 0.93560(3) 0.01580(14) Uani 1 1 d . . . . .
S1 S 0.61980(9) -0.21749(8) 1.10536(5) 0.0340(2) Uani 1 1 d . . . . .
S2 S 1.34410(10) -0.39930(9) 0.86023(5) 0.0251(3) Uani 0.806(3) 1 d . . P A 1
C20 C 1.3933(4) -0.2744(3) 0.7869(2) 0.0397(8) Uani 0.806(3) 1 d . . P A 1
H20A H 1.5105 -0.2826 0.7875 0.060 Uiso 0.806(3) 1 calc R U P A 1
H20B H 1.3574 -0.2876 0.7319 0.060 Uiso 0.806(3) 1 calc R U P A 1
H20C H 1.3386 -0.1857 0.8018 0.060 Uiso 0.806(3) 1 calc R U P A 1
C21 C 1.3777(5) -0.3175(6) 0.9506(2) 0.0562(15) Uani 0.806(3) 1 d . . P A 1
H21A H 1.4938 -0.3250 0.9585 0.084 Uiso 0.806(3) 1 calc R U P A 1
H21B H 1.3217 -0.2233 0.9434 0.084 Uiso 0.806(3) 1 calc R U P A 1
H21C H 1.3355 -0.3599 0.9988 0.084 Uiso 0.806(3) 1 calc R U P A 1
S2' S 1.3008(5) -0.3023(5) 0.8903(3) 0.0377(15) Uani 0.194(3) 1 d . . P A 2
C20' C 1.3933(4) -0.2744(3) 0.7869(2) 0.0397(8) Uani 0.194(3) 1 d . . P A 2
H20D H 1.4820 -0.2299 0.7935 0.060 Uiso 0.194(3) 1 calc R U P A 2
H20E H 1.4351 -0.3603 0.7643 0.060 Uiso 0.194(3) 1 calc R U P A 2
H20F H 1.3107 -0.2187 0.7495 0.060 Uiso 0.194(3) 1 calc R U P A 2
C21' C 1.437(2) -0.4476(19) 0.9313(12) 0.045(5) Uani 0.194(3) 1 d . . P A 2
H21D H 1.5318 -0.4239 0.9549 0.067 Uiso 0.194(3) 1 calc R U P A 2
H21E H 1.3841 -0.4928 0.9741 0.067 Uiso 0.194(3) 1 calc R U P A 2
H21F H 1.4719 -0.5070 0.8876 0.067 Uiso 0.194(3) 1 calc R U P A 2
S3 S 0.14976(10) 0.05598(9) 0.66952(5) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.7903(2) -0.15168(17) 0.82697(11) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.9415(3) -0.09311(19) 0.92507(12) 0.0341(5) Uani 1 1 d . . . . .
O3 O 0.7653(3) 0.55308(18) 0.85431(12) 0.0300(5) Uani 1 1 d . . . . .
O4 O 0.9231(2) 0.40669(17) 0.94551(10) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.6946(2) 0.08897(18) 0.57205(11) 0.0239(4) Uani 1 1 d . . . . .
O6 O 0.3976(2) 0.48747(19) 0.66762(11) 0.0282(5) Uani 1 1 d . . . . .
O7 O 0.7035(3) -0.2658(3) 1.02590(13) 0.0417(6) Uani 1 1 d . . . . .
O8 O 1.1553(2) -0.3794(2) 0.85550(12) 0.0347(5) Uani 1 1 d . . . . .
O9 O 0.3337(3) 0.0390(2) 0.67028(13) 0.0380(5) Uani 1 1 d . . . . .
N1 N 0.2028(3) 0.2798(2) 0.32156(13) 0.0223(5) Uani 1 1 d . . . . .
H1A H 0.2280 0.2139 0.2897 0.027 Uiso 1 1 calc R U . . .
N2 N 0.0619(3) 0.4752(2) 0.36849(13) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.5715(3) 0.2801(2) 0.64033(12) 0.0172(4) Uani 1 1 d . . . . .
C1 C 0.0729(3) 0.3887(3) 0.31100(16) 0.0251(6) Uani 1 1 d . . . . .
H1B H -0.0022 0.4009 0.2665 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2865(3) 0.2948(3) 0.39302(15) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.1959(3) 0.4186(3) 0.42180(15) 0.0190(5) Uani 1 1 d . . . . .
C4 C 0.4238(3) 0.2114(3) 0.43618(15) 0.0185(5) Uani 1 1 d . . . . .
H4A H 0.4831 0.1306 0.4169 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2410(3) 0.4658(3) 0.49607(15) 0.0201(5) Uani 1 1 d . . . . .
H5A H 0.1845 0.5474 0.5154 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4630(3) 0.2597(2) 0.50955(15) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.3750(3) 0.3828(2) 0.53841(14) 0.0171(5) Uani 1 1 d . . . . .
C8 C 0.5904(3) 0.1939(3) 0.57383(15) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.4423(3) 0.3976(3) 0.62174(15) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.6620(3) 0.2483(2) 0.71809(15) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.7045(3) 0.1149(2) 0.75222(14) 0.0164(5) Uani 1 1 d . . . . .
H11A H 0.6712 0.0471 0.7256 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7974(3) 0.0827(2) 0.82668(15) 0.0166(5) Uani 1 1 d . . . . .
C13 C 0.8399(3) 0.1845(2) 0.86889(15) 0.0158(5) Uani 1 1 d . . . . .
H13A H 0.9007 0.1628 0.9188 0.019 Uiso 1 1 calc R U . . .
C14 C 0.7912(3) 0.3194(2) 0.83624(14) 0.0155(5) Uani 1 1 d . . . . .
C15 C 0.7042(3) 0.3513(3) 0.75987(15) 0.0175(5) Uani 1 1 d . . . . .
H15A H 0.6747 0.4408 0.7371 0.021 Uiso 1 1 calc R U . . .
C16 C 0.8472(3) -0.0636(3) 0.86210(15) 0.0212(6) Uani 1 1 d . . . . .
C17 C 0.8287(3) 0.4341(2) 0.88132(14) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.7591(4) -0.2859(3) 1.18958(19) 0.0373(7) Uani 1 1 d . . . . .
H18A H 0.7096 -0.2571 1.2412 0.056 Uiso 1 1 calc R U . . .
H18B H 0.7843 -0.3833 1.1914 0.056 Uiso 1 1 calc R U . . .
H18C H 0.8587 -0.2545 1.1818 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6335(5) -0.0463(4) 1.1089(3) 0.0577(10) Uani 1 1 d . . . . .
H19A H 0.5817 -0.0108 1.1585 0.087 Uiso 1 1 calc R U . . .
H19B H 0.7475 -0.0419 1.1096 0.087 Uiso 1 1 calc R U . . .
H19C H 0.5788 0.0067 1.0604 0.087 Uiso 1 1 calc R U . . .
C22 C 0.1050(4) -0.0798(3) 0.6164(2) 0.0459(9) Uani 1 1 d . . . . .
H22A H -0.0121 -0.0718 0.6149 0.069 Uiso 1 1 calc R U . . .
H22B H 0.1449 -0.0759 0.5603 0.069 Uiso 1 1 calc R U . . .
H22C H 0.1582 -0.1650 0.6456 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0695(4) 0.1873(4) 0.5907(3) 0.0526(10) Uani 1 1 d . . . . .
H23A H -0.0485 0.2019 0.5879 0.079 Uiso 1 1 calc R U . . .
H23B H 0.0988 0.2695 0.6039 0.079 Uiso 1 1 calc R U . . .
H23C H 0.1147 0.1617 0.5376 0.079 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
Ca1 O7 2.295(2) . ?
Ca1 O4 2.3066(16) 2_757 ?
Ca1 O8 2.342(2) . ?
Ca1 O3 2.3956(18) 1_545 ?
Ca1 O2 2.4199(19) . ?
Ca1 O1 2.4405(17) . ?
Ca1 O4 2.6872(18) 1_545 ?
Ca1 C16 2.767(3) . ?
Ca1 C17 2.888(2) 1_545 ?
Ca1 S2' 3.337(4) . ?
Ca1 Ca1 3.8950(9) 2_747 ?
S1 O7 1.512(2) . ?
S1 C18 1.769(3) . ?
S1 C19 1.773(4) . ?
S2 O8 1.539(2) . ?
S2 C20 1.777(3) . ?
S2 C21 1.778(4) . ?
S2' O8 1.702(5) . ?
S2' C21' 1.726(19) . ?
S3 O9 1.501(2) . ?
S3 C23 1.774(3) . ?
S3 C22 1.784(3) . ?
O1 C16 1.271(3) . ?
O2 C16 1.252(3) . ?
O3 C17 1.245(3) . ?
O3 Ca1 2.3956(18) 1_565 ?
O4 C17 1.268(3) . ?
O4 Ca1 2.3066(16) 2_757 ?
O4 Ca1 2.6873(18) 1_565 ?
O5 C8 1.211(3) . ?
O6 C9 1.208(3) . ?
N1 C1 1.357(3) . ?
N1 C2 1.377(3) . ?
N2 C1 1.310(4) . ?
N2 C3 1.390(3) . ?
N3 C8 1.417(3) . ?
N3 C9 1.422(3) . ?
N3 C10 1.432(3) . ?
C2 C4 1.402(3) . ?
C2 C3 1.420(4) . ?
C3 C5 1.399(3) . ?
C4 C6 1.376(3) . ?
C5 C7 1.376(3) . ?
C6 C7 1.407(3) . ?
C6 C8 1.483(3) . ?
C7 C9 1.480(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.394(4) . ?
C11 C12 1.397(3) . ?
C12 C13 1.388(3) . ?
C12 C16 1.512(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.399(3) . ?
C14 C17 1.509(3) . ?
C17 Ca1 2.888(2) 1_565 ?

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
O7 Ca1 O4 85.59(7) . 2_757 ?
O7 Ca1 O8 172.81(8) . . ?
O4 Ca1 O8 88.95(7) 2_757 . ?
O7 Ca1 O3 92.86(8) . 1_545 ?
O4 Ca1 O3 128.10(6) 2_757 1_545 ?
O8 Ca1 O3 94.18(7) . 1_545 ?
O7 Ca1 O2 88.12(9) . . ?
O4 Ca1 O2 99.52(6) 2_757 . ?
O8 Ca1 O2 88.18(8) . . ?
O3 Ca1 O2 132.32(6) 1_545 . ?
O7 Ca1 O1 93.08(8) . . ?
O4 Ca1 O1 153.70(6) 2_757 . ?
O8 Ca1 O1 89.76(7) . . ?
O3 Ca1 O1 78.18(6) 1_545 . ?
O2 Ca1 O1 54.18(6) . . ?
O7 Ca1 O4 96.70(8) . 1_545 ?
O4 Ca1 O4 77.76(6) 2_757 1_545 ?
O8 Ca1 O4 86.68(7) . 1_545 ?
O3 Ca1 O4 50.86(5) 1_545 1_545 ?
O2 Ca1 O4 174.22(7) . 1_545 ?
O1 Ca1 O4 128.38(5) . 1_545 ?
O7 Ca1 C16 89.51(9) . . ?
O4 Ca1 C16 126.39(7) 2_757 . ?
O8 Ca1 C16 89.98(8) . . ?
O3 Ca1 C16 105.43(7) 1_545 . ?
O2 Ca1 C16 26.89(7) . . ?
O1 Ca1 C16 27.34(7) . . ?
O4 Ca1 C16 155.59(6) 1_545 . ?
O7 Ca1 C17 97.64(8) . 1_545 ?
O4 Ca1 C17 103.70(7) 2_757 1_545 ?
O8 Ca1 C17 88.18(7) . 1_545 ?
O3 Ca1 C17 25.10(6) 1_545 1_545 ?
O2 Ca1 C17 156.41(6) . 1_545 ?
O1 Ca1 C17 102.51(6) . 1_545 ?
O4 Ca1 C17 25.97(6) 1_545 1_545 ?
C16 Ca1 C17 129.83(7) . 1_545 ?
O7 Ca1 S2' 144.41(10) . . ?
O4 Ca1 S2' 73.13(9) 2_757 . ?
O8 Ca1 S2' 28.59(9) . . ?
O3 Ca1 S2' 122.72(10) 1_545 . ?
O2 Ca1 S2' 68.35(10) . . ?
O1 Ca1 S2' 93.92(9) . . ?
O4 Ca1 S2' 105.91(9) 1_545 . ?
C16 Ca1 S2' 81.17(10) . . ?
C17 Ca1 S2' 114.71(9) 1_545 . ?
O7 Ca1 Ca1 92.00(6) . 2_747 ?
O4 Ca1 Ca1 42.39(4) 2_757 2_747 ?
O8 Ca1 Ca1 87.09(6) . 2_747 ?
O3 Ca1 Ca1 85.98(5) 1_545 2_747 ?
O2 Ca1 Ca1 141.67(5) . 2_747 ?
O1 Ca1 Ca1 163.59(5) . 2_747 ?
O4 Ca1 Ca1 35.36(3) 1_545 2_747 ?
C16 Ca1 Ca1 168.40(6) . 2_747 ?
C17 Ca1 Ca1 61.31(5) 1_545 2_747 ?
S2' Ca1 Ca1 90.99(8) . 2_747 ?
O7 S1 C18 107.25(14) . . ?
O7 S1 C19 106.32(18) . . ?
C18 S1 C19 96.84(17) . . ?
O8 S2 C20 106.20(14) . . ?
O8 S2 C21 103.76(17) . . ?
C20 S2 C21 95.6(2) . . ?
O8 S2' C21' 97.0(6) . . ?
O8 S2' Ca1 41.20(12) . . ?
C21' S2' Ca1 108.9(6) . . ?
O9 S3 C23 106.46(15) . . ?
O9 S3 C22 107.49(15) . . ?
C23 S3 C22 96.72(17) . . ?
C16 O1 Ca1 90.79(14) . . ?
C16 O2 Ca1 92.20(15) . . ?
C17 O3 Ca1 100.16(15) . 1_565 ?
C17 O4 Ca1 171.55(17) . 2_757 ?
C17 O4 Ca1 85.89(14) . 1_565 ?
Ca1 O4 Ca1 102.24(6) 2_757 1_565 ?
S1 O7 Ca1 157.24(13) . . ?
S2 O8 Ca1 142.52(12) . . ?
S2' O8 Ca1 110.21(18) . . ?
C1 N1 C2 106.9(2) . . ?
C1 N2 C3 103.8(2) . . ?
C8 N3 C9 110.77(19) . . ?
C8 N3 C10 124.5(2) . . ?
C9 N3 C10 124.6(2) . . ?
N2 C1 N1 114.6(2) . . ?
N1 C2 C4 132.2(2) . . ?
N1 C2 C3 104.4(2) . . ?
C4 C2 C3 123.3(2) . . ?
N2 C3 C5 128.5(2) . . ?
N2 C3 C2 110.3(2) . . ?
C5 C3 C2 121.1(2) . . ?
C6 C4 C2 114.0(2) . . ?
C7 C5 C3 115.2(2) . . ?
C4 C6 C7 123.2(2) . . ?
C4 C6 C8 128.7(2) . . ?
C7 C6 C8 107.9(2) . . ?
C5 C7 C6 123.1(2) . . ?
C5 C7 C9 128.0(2) . . ?
C6 C7 C9 108.6(2) . . ?
O5 C8 N3 124.7(2) . . ?
O5 C8 C6 128.8(2) . . ?
N3 C8 C6 106.5(2) . . ?
O6 C9 N3 125.1(2) . . ?
O6 C9 C7 128.7(2) . . ?
N3 C9 C7 106.1(2) . . ?
C11 C10 C15 120.4(2) . . ?
C11 C10 N3 119.5(2) . . ?
C15 C10 N3 120.1(2) . . ?
C10 C11 C12 119.7(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 C16 120.3(2) . . ?
C11 C12 C16 119.4(2) . . ?
C12 C13 C14 119.8(2) . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 C17 121.8(2) . . ?
C15 C14 C17 118.2(2) . . ?
C10 C15 C14 119.7(2) . . ?
O2 C16 O1 122.6(2) . . ?
O2 C16 C12 118.9(2) . . ?
O1 C16 C12 118.4(2) . . ?
O2 C16 Ca1 60.91(13) . . ?
O1 C16 Ca1 61.87(13) . . ?
C12 C16 Ca1 175.35(19) . . ?
O3 C17 O4 122.1(2) . . ?
O3 C17 C14 118.8(2) . . ?
O4 C17 C14 119.2(2) . . ?
O3 C17 Ca1 54.73(12) . 1_565 ?
O4 C17 Ca1 68.14(13) . 1_565 ?
C14 C17 Ca1 168.81(16) . 1_565 ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.066

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_q1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2239225'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 N3 O9 Pb S3'
_chemical_formula_weight         790.83

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'
Pb Pb -3.3944 10.1111 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6284(4)
_cell_length_b                   10.1963(4)
_cell_length_c                   16.2383(7)
_cell_angle_alpha                85.516(3)
_cell_angle_beta                 89.733(4)
_cell_angle_gamma                78.473(3)
_cell_volume                     1395.42(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4352
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    6.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7197
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             4843
_reflns_number_gt                4403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0430P)²+0.8802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4843
_refine_ls_number_parameters     391
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.91494(2) 0.18519(2) 0.42918(2) 0.03248(8) Uani 1 1 d . U . . .
O1 O 0.7820(5) 0.3613(3) 0.3210(2) 0.0465(10) Uani 1 1 d . . . . .
O2 O 0.8878(8) 0.4380(5) 0.4252(3) 0.0834(14) Uani 1 1 d . U . . .
O3 O 0.7718(5) 1.0622(3) 0.3423(2) 0.0496(10) Uani 1 1 d . . . . .
O4 O 0.9024(6) 0.9130(4) 0.4333(3) 0.0648(13) Uani 1 1 d . . . . .
O5 O 0.6880(5) 0.6035(4) 0.0637(2) 0.0523(10) Uani 1 1 d . . . . .
O6 O 0.3981(5) 0.9855(4) 0.1631(2) 0.0581(12) Uani 1 1 d . . . . .
O7 O 0.6891(8) 0.2197(7) 0.5245(4) 0.0930(16) Uani 1 1 d . U . . .
O8 O 1.1600(7) 0.1639(6) 0.3340(3) 0.0837(14) Uani 1 1 d . U . . .
N1 N 0.1999(6) 0.7684(5) -0.1725(2) 0.0430(11) Uani 1 1 d . . . . .
H1A H 0.2234 0.7035 -0.2039 0.052 Uiso 1 1 calc R U . . .
N2 N 0.0632(6) 0.9557(5) -0.1240(3) 0.0516(12) Uani 1 1 d . . . . .
N3 N 0.5689(5) 0.7878(4) 0.1327(2) 0.0352(10) Uani 1 1 d . . . . .
C1 C 0.0733(7) 0.8706(7) -0.1804(3) 0.0506(15) Uani 1 1 d . . . . .
H1B H -0.0009 0.8795 -0.2229 0.061 Uiso 1 1 calc R U . . .
C2 C 0.2844(6) 0.7882(5) -0.1041(3) 0.0344(11) Uani 1 1 d . . . . .
C3 C 0.1960(6) 0.9073(6) -0.0745(3) 0.0395(12) Uani 1 1 d . . . . .
C4 C 0.4196(6) 0.7124(5) -0.0650(3) 0.0363(12) Uani 1 1 d . . . . .
H4A H 0.4773 0.6347 -0.0852 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2431(7) 0.9572(6) -0.0028(3) 0.0411(13) Uani 1 1 d . . . . .
H5A H 0.1890 1.0368 0.0168 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4609(6) 0.7628(5) 0.0065(3) 0.0334(11) Uani 1 1 d . . . . .
C7 C 0.3740(6) 0.8809(5) 0.0363(3) 0.0343(11) Uani 1 1 d . . . . .
C8 C 0.5863(7) 0.7031(5) 0.0670(3) 0.0358(11) Uani 1 1 d . . . . .
C9 C 0.4411(7) 0.8979(5) 0.1170(3) 0.0380(12) Uani 1 1 d . . . . .
C10 C 0.6550(6) 0.7582(5) 0.2093(3) 0.0332(11) Uani 1 1 d . . . . .
C11 C 0.6906(6) 0.6266(5) 0.2442(3) 0.0350(11) Uani 1 1 d . . . . .
H11A H 0.6592 0.5583 0.2178 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7733(6) 0.5977(5) 0.3187(3) 0.0348(11) Uani 1 1 d . . . . .
C13 C 0.8154(6) 0.7012(5) 0.3591(3) 0.0348(11) Uani 1 1 d . . . . .
H13A H 0.8699 0.6824 0.4092 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7761(6) 0.8318(5) 0.3246(3) 0.0308(10) Uani 1 1 d . . . . .
C15 C 0.6975(6) 0.8609(5) 0.2497(3) 0.0329(11) Uani 1 1 d . . . . .
H15A H 0.6730 0.9489 0.2264 0.040 Uiso 1 1 calc R U . . .
C16 C 0.8183(8) 0.4566(5) 0.3572(3) 0.0503(14) Uani 1 1 d . U . . .
C17 C 0.8218(6) 0.9434(5) 0.3703(3) 0.0357(12) Uani 1 1 d . . . . .
S1 S 0.6230(3) 0.2643(4) 0.6071(2) 0.0888(13) Uani 0.785(7) 1 d . . P A 1
C18 C 0.7587(15) 0.1998(11) 0.6817(6) 0.119(4) Uani 0.785(7) 1 d . . P A 1
H18A H 0.7186 0.2271 0.7342 0.179 Uiso 0.785(7) 1 calc R U P A 1
H18B H 0.7803 0.1036 0.6829 0.179 Uiso 0.785(7) 1 calc R U P A 1
H18C H 0.8544 0.2320 0.6703 0.179 Uiso 0.785(7) 1 calc R U P A 1
C19 C 0.633(2) 0.4272(14) 0.6029(8) 0.166(6) Uani 0.785(7) 1 d . . P A 1
H19A H 0.5932 0.4641 0.6532 0.248 Uiso 0.785(7) 1 calc R U P A 1
H19B H 0.7410 0.4362 0.5960 0.248 Uiso 0.785(7) 1 calc R U P A 1
H19C H 0.5705 0.4745 0.5570 0.248 Uiso 0.785(7) 1 calc R U P A 1
S1' S 0.7468(18) 0.3007(13) 0.5964(7) 0.097(5) Uani 0.215(7) 1 d . . P A 2
C18' C 0.7587(15) 0.1998(11) 0.6817(6) 0.119(4) Uani 0.215(7) 1 d . . P A 2
H18D H 0.8344 0.1187 0.6745 0.179 Uiso 0.215(7) 1 calc R U P A 2
H18E H 0.7916 0.2435 0.7269 0.179 Uiso 0.215(7) 1 calc R U P A 2
H18F H 0.6570 0.1784 0.6933 0.179 Uiso 0.215(7) 1 calc R U P A 2
C19' C 0.633(2) 0.4272(14) 0.6029(8) 0.166(6) Uani 0.215(7) 1 d . . P A 2
H19D H 0.6670 0.4755 0.6456 0.248 Uiso 0.215(7) 1 calc R U P A 2
H19E H 0.6267 0.4806 0.5512 0.248 Uiso 0.215(7) 1 calc R U P A 2
H19F H 0.5308 0.4083 0.6162 0.248 Uiso 0.215(7) 1 calc R U P A 2
S2 S 1.3394(4) 0.1219(3) 0.34521(19) 0.0527(11) Uani 0.542(6) 1 d . . P B 1
C20 C 1.4173(10) 0.2384(8) 0.2799(5) 0.074(2) Uani 0.542(6) 1 d . . P B 1
H20A H 1.3555 0.2591 0.2298 0.111 Uiso 0.542(6) 1 calc R U P B 1
H20B H 1.4141 0.3189 0.3073 0.111 Uiso 0.542(6) 1 calc R U P B 1
H20C H 1.5248 0.2005 0.2669 0.111 Uiso 0.542(6) 1 calc R U P B 1
C21 C 1.411(3) 0.081(2) 0.4182(14) 0.127(7) Uani 0.542(6) 1 d . U P B 1
H21A H 1.5236 0.0600 0.4107 0.190 Uiso 0.542(6) 1 calc R U P B 1
H21B H 1.3856 0.1516 0.4549 0.190 Uiso 0.542(6) 1 calc R U P B 1
H21C H 1.3758 0.0029 0.4413 0.190 Uiso 0.542(6) 1 calc R U P B 1
S2' S 1.2983(5) 0.2254(5) 0.3703(3) 0.0766(17) Uani 0.458(6) 1 d . . P B 2
C20' C 1.4173(10) 0.2384(8) 0.2799(5) 0.074(2) Uani 0.458(6) 1 d . . P B 2
H20D H 1.3508 0.2536 0.2315 0.111 Uiso 0.458(6) 1 calc R U P B 2
H20E H 1.4708 0.3119 0.2830 0.111 Uiso 0.458(6) 1 calc R U P B 2
H20F H 1.4939 0.1565 0.2769 0.111 Uiso 0.458(6) 1 calc R U P B 2
C21' C 1.364(2) 0.2055(17) 0.4391(10) 0.072(4) Uani 0.458(6) 1 d . U P B 2
H21D H 1.4438 0.2592 0.4408 0.108 Uiso 0.458(6) 1 calc R U P B 2
H21E H 1.2876 0.2297 0.4810 0.108 Uiso 0.458(6) 1 calc R U P B 2
H21F H 1.4131 0.1123 0.4486 0.108 Uiso 0.458(6) 1 calc R U P B 2
S3 S 0.8616(4) 0.4296(4) 0.8290(2) 0.0702(13) Uani 0.589(6) 1 d . . P C 1
O9 O 0.6822(7) 0.4426(6) 0.8289(4) 0.0853(16) Uani 0.589(6) 1 d . . P C 1
C22 C 0.9033(12) 0.5653(9) 0.8755(7) 0.099(3) Uani 0.589(6) 1 d . . P C 1
H22A H 1.0156 0.5600 0.8766 0.149 Uiso 0.589(6) 1 calc R U P C 1
H22B H 0.8530 0.6469 0.8449 0.149 Uiso 0.589(6) 1 calc R U P C 1
H22C H 0.8644 0.5645 0.9310 0.149 Uiso 0.589(6) 1 calc R U P C 1
C23 C 0.9424(14) 0.3039(11) 0.8960(11) 0.172(7) Uani 0.589(6) 1 d . . P C 1
H23A H 1.0552 0.2953 0.8963 0.258 Uiso 0.589(6) 1 calc R U P C 1
H23B H 0.9026 0.3214 0.9502 0.258 Uiso 0.589(6) 1 calc R U P C 1
H23C H 0.9161 0.2220 0.8804 0.258 Uiso 0.589(6) 1 calc R U P C 1
S3' S 0.8090(5) 0.4219(4) 0.8976(3) 0.0610(16) Uani 0.411(6) 1 d . . P C 2
O9' O 0.6822(7) 0.4426(6) 0.8289(4) 0.0853(16) Uani 0.411(6) 1 d . . P C 2
C22' C 0.9033(12) 0.5653(9) 0.8755(7) 0.099(3) Uani 0.411(6) 1 d . . P C 2
H22D H 0.8251 0.6469 0.8753 0.149 Uiso 0.411(6) 1 calc R U P C 2
H22E H 0.9819 0.5651 0.9172 0.149 Uiso 0.411(6) 1 calc R U P C 2
H22F H 0.9526 0.5596 0.8225 0.149 Uiso 0.411(6) 1 calc R U P C 2
C23' C 0.9424(14) 0.3039(11) 0.8960(11) 0.172(7) Uani 0.411(6) 1 d . . P C 2
H23D H 1.0125 0.3027 0.9419 0.258 Uiso 0.411(6) 1 calc R U P C 2
H23E H 0.9014 0.2228 0.8998 0.258 Uiso 0.411(6) 1 calc R U P C 2
H23F H 0.9992 0.3101 0.8454 0.258 Uiso 0.411(6) 1 calc R U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.449(3) 1_545 ?
Pb1 O7 2.470(6) . ?
Pb1 O1 2.516(4) . ?
Pb1 O2 2.537(5) . ?
Pb1 O8 2.598(6) . ?
Pb1 O4 2.743(4) 2_766 ?
O1 C16 1.266(6) . ?
O2 C16 1.243(7) . ?
O3 C17 1.252(6) . ?
O3 Pb1 2.449(3) 1_565 ?
O4 C17 1.224(6) . ?
O4 Pb1 2.743(4) 2_766 ?
O5 C8 1.207(6) . ?
O6 C9 1.211(6) . ?
O7 S1 1.522(6) . ?
O7 S1' 1.617(11) . ?
O8 S2 1.529(6) . ?
O8 S2' 1.590(7) . ?
N1 C1 1.349(8) . ?
N1 C2 1.381(6) . ?
N2 C1 1.302(7) . ?
N2 C3 1.387(7) . ?
N3 C8 1.412(6) . ?
N3 C9 1.416(7) . ?
N3 C10 1.433(6) . ?
C2 C4 1.390(7) . ?
C2 C3 1.416(7) . ?
C3 C5 1.400(7) . ?
C4 C6 1.381(7) . ?
C5 C7 1.365(7) . ?
C6 C7 1.405(7) . ?
C6 C8 1.470(7) . ?
C7 C9 1.472(7) . ?
C10 C15 1.387(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.388(7) . ?
C12 C13 1.393(7) . ?
C12 C16 1.500(7) . ?
C13 C14 1.380(7) . ?
C14 C15 1.378(7) . ?
C14 C17 1.520(6) . ?
S1 C19 1.677(14) . ?
S1 C18 1.688(12) . ?
S2 C21 1.34(2) . ?
S2 C20 1.761(8) . ?
S2' C21' 1.241(17) . ?
S3 O9 1.527(7) . ?
S3 C23 1.656(12) . ?
S3 C22 1.726(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pb1 O7 90.03(18) 1_545 . ?
O3 Pb1 O1 76.10(11) 1_545 . ?
O7 Pb1 O1 94.20(19) . . ?
O3 Pb1 O2 126.62(14) 1_545 . ?
O7 Pb1 O2 84.9(2) . . ?
O1 Pb1 O2 51.49(13) . . ?
O3 Pb1 O8 94.18(16) 1_545 . ?
O7 Pb1 O8 175.58(17) . . ?
O1 Pb1 O8 85.50(16) . . ?
O2 Pb1 O8 91.4(2) . . ?
O3 Pb1 O4 127.83(12) 1_545 2_766 ?
O7 Pb1 O4 86.1(2) . 2_766 ?
O1 Pb1 O4 156.06(12) . 2_766 ?
O2 Pb1 O4 104.83(13) . 2_766 ?
O8 Pb1 O4 92.41(17) . 2_766 ?
C16 O1 Pb1 93.4(3) . . ?
C16 O2 Pb1 92.9(3) . . ?
C17 O3 Pb1 101.7(3) . 1_565 ?
C17 O4 Pb1 173.4(4) . 2_766 ?
S1 O7 Pb1 148.5(4) . . ?
S1' O7 Pb1 104.0(5) . . ?
S2 O8 Pb1 136.4(3) . . ?
S2' O8 Pb1 112.8(3) . . ?
C1 N1 C2 106.9(5) . . ?
C1 N2 C3 104.1(5) . . ?
C8 N3 C9 110.8(4) . . ?
C8 N3 C10 124.8(4) . . ?
C9 N3 C10 124.0(4) . . ?
N2 C1 N1 114.7(5) . . ?
N1 C2 C4 132.1(5) . . ?
N1 C2 C3 104.1(5) . . ?
C4 C2 C3 123.7(4) . . ?
N2 C3 C5 129.0(5) . . ?
N2 C3 C2 110.2(4) . . ?
C5 C3 C2 120.8(5) . . ?
C6 C4 C2 114.1(4) . . ?
C7 C5 C3 115.3(5) . . ?
C4 C6 C7 122.7(5) . . ?
C4 C6 C8 128.8(5) . . ?
C7 C6 C8 108.3(4) . . ?
C5 C7 C6 123.5(5) . . ?
C5 C7 C9 128.1(5) . . ?
C6 C7 C9 108.3(4) . . ?
O5 C8 N3 124.6(5) . . ?
O5 C8 C6 129.0(5) . . ?
N3 C8 C6 106.3(4) . . ?
O6 C9 N3 125.1(5) . . ?
O6 C9 C7 128.7(5) . . ?
N3 C9 C7 106.2(4) . . ?
C15 C10 C11 120.4(5) . . ?
C15 C10 N3 120.1(4) . . ?
C11 C10 N3 119.4(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 C16 121.3(4) . . ?
C13 C12 C16 118.9(5) . . ?
C14 C13 C12 120.0(5) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 C17 120.3(4) . . ?
C13 C14 C17 119.1(4) . . ?
C14 C15 C10 119.6(4) . . ?
O2 C16 O1 122.1(5) . . ?
O2 C16 C12 118.2(5) . . ?
O1 C16 C12 119.7(5) . . ?
O4 C17 O3 123.3(5) . . ?
O4 C17 C14 118.6(4) . . ?
O3 C17 C14 118.1(4) . . ?
O7 S1 C19 103.7(6) . . ?
O7 S1 C18 108.6(5) . . ?
C19 S1 C18 100.9(7) . . ?
C21 S2 O8 123.7(10) . . ?
C21 S2 C20 117.8(11) . . ?
O8 S2 C20 104.9(4) . . ?
C21' S2' O8 130.8(9) . . ?
O9 S3 C23 109.2(5) . . ?
O9 S3 C22 107.4(4) . . ?
C23 S3 C22 101.2(6) . . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.110

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_q1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2239226'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.73 H23.92 Mg N3 O9.27 S2.73'
_chemical_formula_weight         599.28

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4250(17)
_cell_length_b                   10.096(2)
_cell_length_c                   15.873(3)
_cell_angle_alpha                96.99(3)
_cell_angle_beta                 93.10(3)
_cell_angle_gamma                92.64(3)
_cell_volume                     1336.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6669
_cell_measurement_theta_min      0.45
_cell_measurement_theta_max      29.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         '3W1A of BSRF'
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6669
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             6669
_reflns_number_gt                6065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Data were apparently pre-merged, so _diffrn_reflns_number 
 etc. will have to be added later. 
  
 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       'Mar CCD'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0562P)²+11.8634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.068(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6669
_refine_ls_number_parameters     372
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.1001
_refine_ls_wR_factor_ref         0.2332
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.08921(18) 0.18304(12) 0.07677(8) 0.0162(3) Uani 1 1 d . . . . .
O1 O 0.2223(4) 0.3251(2) 0.17418(17) 0.0163(6) Uani 1 1 d . . . . .
O2 O 0.1038(4) 0.3904(3) 0.06049(18) 0.0211(6) Uani 1 1 d . . . . .
O3 O 0.0498(4) 0.8607(3) 0.0297(2) 0.0251(7) Uani 1 1 d . . . . .
O4 O 0.1285(4) 1.0194(2) 0.13535(17) 0.0156(6) Uani 1 1 d . . . . .
O5 O 0.2881(4) 0.6239(3) 0.44151(19) 0.0226(7) Uani 1 1 d . . . . .
O6 O 0.5740(4) 0.9260(3) 0.30775(19) 0.0219(6) Uani 1 1 d . . . . .
O7 O 0.3446(4) 0.4630(4) 0.6662(3) 0.0389(9) Uani 1 1 d . . . . .
O9 O 0.2952(4) 0.1546(3) 0.0139(2) 0.0259(7) Uani 1 1 d . . . . .
N1 N 0.9377(4) 0.9424(3) 0.6133(2) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.8028(4) 0.7917(3) 0.6788(2) 0.0157(6) Uani 1 1 d . . . . .
H2A H 0.7796 0.7408 0.7181 0.019 Uiso 1 1 calc R U . . .
N3 N 0.4001(4) 0.7722(3) 0.3572(2) 0.0126(6) Uani 1 1 d . . . . .
S1 S 0.19857(14) 0.42312(11) 0.60796(8) 0.0252(3) Uani 1 1 d . . . . .
S2' S 0.4185(12) 0.1936(8) -0.0583(6) 0.0345(18) Uani 0.15 1 d . . P . .
S2 S 0.29894(15) 0.12222(11) -0.08245(7) 0.0186(3) Uani 0.85 1 d . . P . .
C24 C -0.1952(17) 0.2890(16) 0.1118(10) 0.022(3) Uani 0.278(6) 1 d . . P A 1
H24A H -0.2864 0.3383 0.1022 0.026 Uiso 0.278(6) 1 calc R U P A 1
O8' O -0.1079(4) 0.2206(3) 0.1498(2) 0.0267(7) Uani 0.278(6) 1 d . . P A 1
S3 S -0.28501(18) 0.21876(14) 0.12356(9) 0.0196(5) Uani 0.722(6) 1 d . . P A 2
O8 O -0.1079(4) 0.2206(3) 0.1498(2) 0.0267(7) Uani 0.722(6) 1 d . . P A 2
C18 C -0.3278(9) 0.3843(7) 0.1050(5) 0.0313(15) Uani 0.722(6) 1 d . . P A 2
H18A H -0.4411 0.3872 0.0879 0.047 Uiso 0.722(6) 1 calc R U P A 2
H18B H -0.3024 0.4458 0.1572 0.047 Uiso 0.722(6) 1 calc R U P A 2
H18C H -0.2636 0.4111 0.0596 0.047 Uiso 0.722(6) 1 calc R U P A 2
C19 C -0.3891(7) 0.2213(7) 0.2187(4) 0.0235(12) Uani 0.722(6) 1 d . . P A 2
H19A H -0.5039 0.2202 0.2046 0.035 Uiso 0.722(6) 1 calc R U P A 2
H19B H -0.3646 0.1426 0.2465 0.035 Uiso 0.722(6) 1 calc R U P A 2
H19C H -0.3560 0.3025 0.2571 0.035 Uiso 0.722(6) 1 calc R U P A 2
C1 C 0.9346(5) 0.8769(4) 0.6800(3) 0.0174(7) Uani 1 1 d . . . . .
H1A H 1.0157 0.8876 0.7246 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8005(5) 0.8965(4) 0.5639(2) 0.0142(7) Uani 1 1 d . . . . .
C3 C 0.7136(5) 0.8007(3) 0.6046(2) 0.0127(7) Uani 1 1 d . . . . .
C4 C 0.7477(5) 0.9300(4) 0.4846(2) 0.0159(7) Uani 1 1 d . . . . .
H4A H 0.8035 0.9942 0.4567 0.019 Uiso 1 1 calc R U . . .
C5 C 0.5737(5) 0.7324(4) 0.5692(2) 0.0152(7) Uani 1 1 d . . . . .
H5A H 0.5172 0.6678 0.5965 0.018 Uiso 1 1 calc R U . . .
C6 C 0.6084(5) 0.8627(3) 0.4499(2) 0.0142(7) Uani 1 1 d . . . . .
C7 C 0.5245(5) 0.7673(3) 0.4906(2) 0.0131(7) Uani 1 1 d . . . . .
C8 C 0.5326(5) 0.8632(3) 0.3642(2) 0.0138(7) Uani 1 1 d . . . . .
C9 C 0.3902(5) 0.7085(4) 0.4317(2) 0.0145(7) Uani 1 1 d . . . . .
C10 C 0.3099(5) 0.7329(3) 0.2792(2) 0.0119(6) Uani 1 1 d . U . . .
C11 C 0.2446(4) 0.8307(3) 0.2348(2) 0.0123(7) Uani 1 1 d . . . . .
H11A H 0.2551 0.9220 0.2585 0.015 Uiso 1 1 calc R U . . .
C12 C 0.1644(5) 0.7944(3) 0.1563(2) 0.0132(7) Uani 1 1 d . . . . .
C13 C 0.1417(5) 0.6596(3) 0.1234(2) 0.0141(7) Uani 1 1 d . . . . .
H13A H 0.0838 0.6345 0.0704 0.017 Uiso 1 1 calc R U . . .
C14 C 0.2045(5) 0.5618(3) 0.1689(2) 0.0132(7) Uani 1 1 d . . . . .
C15 C 0.2903(5) 0.5977(3) 0.2463(2) 0.0131(7) Uani 1 1 d . . . . .
H15A H 0.3351 0.5313 0.2764 0.016 Uiso 1 1 calc R U . . .
C16 C 0.1767(5) 0.4182(3) 0.1325(2) 0.0151(7) Uani 1 1 d . . . . .
C17 C 0.1080(4) 0.8996(3) 0.1030(2) 0.0117(6) Uani 1 1 d . . . . .
C20 C 0.3020(8) 0.2783(6) -0.1219(4) 0.0444(15) Uani 1 1 d . . . . .
H20A H 0.2052 0.2841 -0.1580 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3072 0.3501 -0.0742 0.067 Uiso 1 1 calc R U . . .
H20C H 0.3955 0.2874 -0.1554 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4989(8) 0.0832(7) -0.0977(3) 0.0443(15) Uani 1 1 d . . . . .
H21A H 0.5014 -0.0064 -0.1292 0.066 Uiso 1 1 calc R U . . .
H21B H 0.5491 0.1487 -0.1300 0.066 Uiso 1 1 calc R U . . .
H21C H 0.5570 0.0855 -0.0423 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0711(6) 0.5608(5) 0.6199(4) 0.0323(11) Uani 1 1 d . . . . .
H22A H -0.0260 0.5393 0.5830 0.048 Uiso 1 1 calc R U . . .
H22B H 0.0431 0.5776 0.6793 0.048 Uiso 1 1 calc R U . . .
H22C H 0.1266 0.6407 0.6040 0.048 Uiso 1 1 calc R U . . .
C23 C 0.0788(6) 0.3102(5) 0.6598(3) 0.0314(10) Uani 1 1 d . . . . .
H23A H -0.0180 0.2815 0.6240 0.047 Uiso 1 1 calc R U . . .
H23B H 0.1391 0.2321 0.6692 0.047 Uiso 1 1 calc R U . . .
H23C H 0.0498 0.3554 0.7146 0.047 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
Mg1 O3 1.995(3) 2_565 ?
Mg1 O4 2.023(3) 1_545 ?
Mg1 O9 2.063(4) . ?
Mg1 O8' 2.099(4) . ?
Mg1 O2 2.139(3) . ?
Mg1 O1 2.198(3) . ?
Mg1 C16 2.493(4) . ?
Mg1 C24 2.725(16) . ?
O1 C16 1.275(4) . ?
O2 C16 1.262(5) . ?
O3 C17 1.248(5) . ?
O3 Mg1 1.995(3) 2_565 ?
O4 C17 1.255(4) . ?
O4 Mg1 2.023(3) 1_565 ?
O5 C9 1.214(5) . ?
O6 C8 1.215(4) . ?
O7 S1 1.508(4) . ?
O9 S2 1.526(3) . ?
O9 S2' 1.658(10) . ?
N1 C1 1.315(5) . ?
N1 C2 1.389(5) . ?
N2 C1 1.370(5) . ?
N2 C3 1.377(5) . ?
N2 H2A 0.8800 . ?
N3 C8 1.403(5) . ?
N3 C9 1.417(4) . ?
N3 C10 1.421(5) . ?
S1 C23 1.791(5) . ?
S1 C22 1.793(5) . ?
S2' S2 1.227(9) . ?
S2 C20 1.765(5) . ?
S2 C21 1.771(6) . ?
C24 O8' 1.217(17) . ?
C24 H24A 0.9500 . ?
S3 C19 1.784(5) . ?
S3 C18 1.782(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9500 . ?
C2 C4 1.398(5) . ?
C2 C3 1.423(5) . ?
C3 C5 1.393(5) . ?
C4 C6 1.381(5) . ?
C4 H4A 0.9500 . ?
C5 C7 1.383(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.409(5) . ?
C6 C8 1.473(5) . ?
C7 C9 1.482(5) . ?
C10 C11 1.397(5) . ?
C10 C15 1.399(5) . ?
C11 C12 1.386(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(5) . ?
C12 C17 1.514(5) . ?
C13 C14 1.399(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(5) . ?
C14 C16 1.497(5) . ?
C15 H15A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O3 Mg1 O4 112.03(13) 2_565 1_545 ?
O3 Mg1 O9 93.00(16) 2_565 . ?
O4 Mg1 O9 89.73(13) 1_545 . ?
O3 Mg1 O8' 91.82(16) 2_565 . ?
O4 Mg1 O8' 89.71(13) 1_545 . ?
O9 Mg1 O8' 175.00(15) . . ?
O3 Mg1 O2 91.39(12) 2_565 . ?
O4 Mg1 O2 156.55(13) 1_545 . ?
O9 Mg1 O2 90.26(14) . . ?
O8' Mg1 O2 88.27(14) . . ?
O3 Mg1 O1 152.27(12) 2_565 . ?
O4 Mg1 O1 95.58(12) 1_545 . ?
O9 Mg1 O1 89.57(14) . . ?
O8' Mg1 O1 85.53(13) . . ?
O2 Mg1 O1 60.97(11) . . ?
O3 Mg1 C16 121.56(13) 2_565 . ?
O4 Mg1 C16 126.18(13) 1_545 . ?
O9 Mg1 C16 92.10(14) . . ?
O8' Mg1 C16 84.22(14) . . ?
O2 Mg1 C16 30.40(11) . . ?
O1 Mg1 C16 30.72(11) . . ?
O3 Mg1 C24 74.3(4) 2_565 . ?
O4 Mg1 C24 112.9(3) 1_545 . ?
O9 Mg1 C24 156.8(4) . . ?
O8' Mg1 C24 25.2(3) . . ?
O2 Mg1 C24 71.2(3) . . ?
O1 Mg1 C24 93.1(3) . . ?
C16 Mg1 C24 78.9(3) . . ?
C16 O1 Mg1 87.6(2) . . ?
C16 O2 Mg1 90.5(2) . . ?
C17 O3 Mg1 166.5(3) . 2_565 ?
C17 O4 Mg1 126.8(2) . 1_565 ?
S2 O9 S2' 45.1(3) . . ?
S2 O9 Mg1 123.9(2) . . ?
S2' O9 Mg1 150.9(4) . . ?
C1 N1 C2 104.8(3) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 H2A 126.4 . . ?
C3 N2 H2A 126.4 . . ?
C8 N3 C9 110.9(3) . . ?
C8 N3 C10 122.6(3) . . ?
C9 N3 C10 125.3(3) . . ?
O7 S1 C23 106.6(3) . . ?
O7 S1 C22 106.5(2) . . ?
C23 S1 C22 97.0(2) . . ?
S2 S2' O9 61.8(4) . . ?
S2' S2 O9 73.1(4) . . ?
S2' S2 C20 66.5(5) . . ?
O9 S2 C20 105.4(3) . . ?
S2' S2 C21 53.2(5) . . ?
O9 S2 C21 103.6(2) . . ?
C20 S2 C21 98.7(3) . . ?
O8' C24 Mg1 47.2(6) . . ?
O8' C24 H24A 156.4 . . ?
Mg1 C24 H24A 156.4 . . ?
C24 O8' Mg1 107.6(8) . . ?
C19 S3 C18 95.6(3) . . ?
S3 C18 H18A 109.5 . . ?
S3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3 C19 H19A 109.5 . . ?
S3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C1 N2 113.4(4) . . ?
N1 C1 H1A 123.3 . . ?
N2 C1 H1A 123.3 . . ?
N1 C2 C4 128.8(3) . . ?
N1 C2 C3 110.0(3) . . ?
C4 C2 C3 121.2(3) . . ?
N2 C3 C5 131.7(3) . . ?
N2 C3 C2 104.6(3) . . ?
C5 C3 C2 123.7(3) . . ?
C6 C4 C2 115.0(3) . . ?
C6 C4 H4A 122.5 . . ?
C2 C4 H4A 122.5 . . ?
C7 C5 C3 113.9(3) . . ?
C7 C5 H5A 123.1 . . ?
C3 C5 H5A 123.1 . . ?
C4 C6 C7 123.1(3) . . ?
C4 C6 C8 128.2(3) . . ?
C7 C6 C8 108.3(3) . . ?
C5 C7 C6 123.1(4) . . ?
C5 C7 C9 128.9(3) . . ?
C6 C7 C9 107.8(3) . . ?
O6 C8 N3 124.6(4) . . ?
O6 C8 C6 128.7(4) . . ?
N3 C8 C6 106.7(3) . . ?
O5 C9 N3 124.3(4) . . ?
O5 C9 C7 129.5(4) . . ?
N3 C9 C7 106.2(3) . . ?
C11 C10 C15 120.5(3) . . ?
C11 C10 N3 119.3(3) . . ?
C15 C10 N3 120.2(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C17 120.7(3) . . ?
C13 C12 C17 119.1(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 C16 121.0(3) . . ?
C13 C14 C16 118.5(3) . . ?
C14 C15 C10 119.2(3) . . ?
C14 C15 H15A 120.4 . . ?
C10 C15 H15A 120.4 . . ?
O2 C16 O1 120.4(3) . . ?
O2 C16 C14 118.8(3) . . ?
O1 C16 C14 120.8(3) . . ?
O2 C16 Mg1 59.07(19) . . ?
O1 C16 Mg1 61.71(19) . . ?
C14 C16 Mg1 171.6(3) . . ?
O3 C17 O4 125.4(3) . . ?
O3 C17 C12 117.5(3) . . ?
O4 C17 C12 117.1(3) . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         2.691
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.173

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_q1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2239224'
loop_
_audit_author_name
_audit_author_address
'Jianjun Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 Ca N3 O9 S3'
_chemical_formula_weight         623.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ca Ca 0.2262 0.3064 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2656(5)
_cell_length_b                   10.1091(5)
_cell_length_c                   16.0219(9)
_cell_angle_alpha                85.342(2)
_cell_angle_beta                 89.964(2)
_cell_angle_gamma                76.626(2)
_cell_volume                     1297.92(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58689
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4571
_reflns_number_gt                3839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0536P)²+1.4970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4571
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.91826(6) -0.32635(5) 0.93580(3) 0.01536(14) Uani 1 1 d . . . . .
S1 S 0.61924(9) -0.21368(7) 1.10564(5) 0.02810(18) Uani 1 1 d . . . . .
S2 S 1.34554(9) -0.40203(8) 0.86076(5) 0.0211(3) Uani 0.910(3) 1 d . . P A 1
C20 C 1.3880(4) -0.2746(3) 0.78676(19) 0.0306(7) Uani 0.910(3) 1 d . . P A 1
H20A H 1.5078 -0.2797 0.7866 0.046 Uiso 0.910(3) 1 calc R U P A 1
H20B H 1.3510 -0.2893 0.7309 0.046 Uiso 0.910(3) 1 calc R U P A 1
H20C H 1.3286 -0.1844 0.8020 0.046 Uiso 0.910(3) 1 calc R U P A 1
C21 C 1.3812(5) -0.3228(4) 0.9515(2) 0.0510(10) Uani 0.910(3) 1 d . . P A 1
H21A H 1.5006 -0.3290 0.9583 0.076 Uiso 0.910(3) 1 calc R U P A 1
H21B H 1.3214 -0.2267 0.9456 0.076 Uiso 0.910(3) 1 calc R U P A 1
H21C H 1.3414 -0.3691 1.0007 0.076 Uiso 0.910(3) 1 calc R U P A 1
S2' S 1.3002(9) -0.3025(8) 0.8896(5) 0.022(3) Uani 0.090(3) 1 d . . P A 2
C20' C 1.3880(4) -0.2746(3) 0.78676(19) 0.0306(7) Uani 0.090(3) 1 d . . P A 2
H20D H 1.4762 -0.2254 0.7920 0.046 Uiso 0.090(3) 1 calc R U P A 2
H20E H 1.4345 -0.3628 0.7647 0.046 Uiso 0.090(3) 1 calc R U P A 2
H20F H 1.3005 -0.2207 0.7485 0.046 Uiso 0.090(3) 1 calc R U P A 2
C21' C 1.3812(5) -0.3228(4) 0.9515(2) 0.0510(10) Uani 0.090(3) 1 d . . P A 2
H21D H 1.4508 -0.2565 0.9518 0.076 Uiso 0.090(3) 1 calc R U P A 2
H21E H 1.3082 -0.3138 0.9999 0.076 Uiso 0.090(3) 1 calc R U P A 2
H21F H 1.4523 -0.4153 0.9543 0.076 Uiso 0.090(3) 1 calc R U P A 2
S3 S 0.15211(10) 0.05177(8) 0.66946(5) 0.0323(2) Uani 1 1 d . . . . .
O1 O 0.7927(2) -0.15142(17) 0.82689(11) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.9507(3) -0.09376(18) 0.92306(12) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.7593(2) 0.55612(17) 0.85535(11) 0.0241(4) Uani 1 1 d . . . . .
O4 O 0.9232(2) 0.40887(17) 0.94477(11) 0.0203(4) Uani 1 1 d . . . . .
O5 O 0.6939(2) 0.08979(18) 0.57286(11) 0.0244(4) Uani 1 1 d . . . . .
O6 O 0.3926(2) 0.48930(19) 0.66703(12) 0.0279(5) Uani 1 1 d . . . . .
O7 O 0.7052(3) -0.2581(2) 1.02624(13) 0.0350(5) Uani 1 1 d . . . . .
O8 O 1.1583(2) -0.3865(2) 0.85668(12) 0.0287(5) Uani 1 1 d . . . . .
O9 O 0.3368(2) 0.0356(2) 0.66937(13) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.2028(3) 0.2802(2) 0.32084(13) 0.0225(5) Uani 1 1 d . . . . .
H1A H 0.2296 0.2125 0.2884 0.027 Uiso 1 1 calc R U . . .
N2 N 0.0598(3) 0.4764(2) 0.36675(14) 0.0250(5) Uani 1 1 d . . . . .
N3 N 0.5685(3) 0.2815(2) 0.64064(13) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.0717(3) 0.3900(3) 0.30954(17) 0.0242(6) Uani 1 1 d . . . . .
H1B H -0.0049 0.4027 0.2638 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2859(3) 0.2954(3) 0.39281(16) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.1939(3) 0.4192(3) 0.42074(16) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.4227(3) 0.2120(3) 0.43627(16) 0.0206(6) Uani 1 1 d . . . . .
H4A H 0.4841 0.1290 0.4169 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2380(3) 0.4677(3) 0.49488(16) 0.0209(6) Uani 1 1 d . . . . .
H5A H 0.1798 0.5520 0.5139 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4610(3) 0.2604(3) 0.50986(16) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.3722(3) 0.3840(3) 0.53815(16) 0.0187(5) Uani 1 1 d . . . . .
C8 C 0.5886(3) 0.1947(3) 0.57422(16) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.4387(3) 0.3993(3) 0.62110(16) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.6602(3) 0.2503(2) 0.71834(15) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.7051(3) 0.1158(2) 0.75202(15) 0.0175(5) Uani 1 1 d . . . . .
H11A H 0.6718 0.0461 0.7247 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7991(3) 0.0836(2) 0.82605(16) 0.0176(5) Uani 1 1 d . . . . .
C13 C 0.8412(3) 0.1860(2) 0.86829(16) 0.0172(5) Uani 1 1 d . . . . .
H13A H 0.9051 0.1637 0.9189 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7893(3) 0.3214(2) 0.83607(15) 0.0158(5) Uani 1 1 d . . . . .
C15 C 0.7012(3) 0.3535(3) 0.76009(16) 0.0181(5) Uani 1 1 d . . . . .
H15A H 0.6693 0.4456 0.7370 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8521(3) -0.0634(3) 0.86121(16) 0.0210(6) Uani 1 1 d . . . . .
C17 C 0.8261(3) 0.4365(2) 0.88139(15) 0.0160(5) Uani 1 1 d . . . . .
C18 C 0.7602(4) -0.2820(3) 1.18998(19) 0.0315(7) Uani 1 1 d . . . . .
H18A H 0.7080 -0.2549 1.2428 0.047 Uiso 1 1 calc R U . . .
H18B H 0.7895 -0.3818 1.1910 0.047 Uiso 1 1 calc R U . . .
H18C H 0.8609 -0.2471 1.1828 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6276(5) -0.0407(3) 1.1106(2) 0.0455(9) Uani 1 1 d . . . . .
H19A H 0.5730 -0.0065 1.1615 0.068 Uiso 1 1 calc R U . . .
H19B H 0.7440 -0.0340 1.1118 0.068 Uiso 1 1 calc R U . . .
H19C H 0.5705 0.0140 1.0614 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1059(4) -0.0815(3) 0.6135(2) 0.0385(8) Uani 1 1 d . . . . .
H22A H -0.0145 -0.0735 0.6126 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1452 -0.0738 0.5560 0.058 Uiso 1 1 calc R U . . .
H22C H 0.1617 -0.1702 0.6414 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0682(4) 0.1875(3) 0.5935(2) 0.0454(9) Uani 1 1 d . . . . .
H23A H -0.0532 0.2019 0.5913 0.068 Uiso 1 1 calc R U . . .
H23B H 0.0980 0.2710 0.6086 0.068 Uiso 1 1 calc R U . . .
H23C H 0.1133 0.1648 0.5385 0.068 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
Ca1 O7 2.297(2) . ?
Ca1 O4 2.3048(17) 2_757 ?
Ca1 O8 2.341(2) . ?
Ca1 O3 2.4029(18) 1_545 ?
Ca1 O2 2.4199(19) . ?
Ca1 O1 2.4293(18) . ?
Ca1 O4 2.6596(17) 1_545 ?
Ca1 C16 2.758(3) . ?
Ca1 C17 2.876(2) 1_545 ?
Ca1 S2' 3.300(7) . ?
Ca1 Ca1 3.8755(10) 2_747 ?
S1 O7 1.506(2) . ?
S1 C18 1.771(3) . ?
S1 C19 1.775(3) . ?
S2 O8 1.520(2) . ?
S2 C20 1.775(3) . ?
S2 C21 1.772(3) . ?
S2' O8 1.705(7) . ?
S3 O9 1.497(2) . ?
S3 C23 1.771(3) . ?
S3 C22 1.788(3) . ?
O1 C16 1.271(3) . ?
O2 C16 1.256(3) . ?
O3 C17 1.245(3) . ?
O3 Ca1 2.4029(18) 1_565 ?
O4 C17 1.267(3) . ?
O4 Ca1 2.3048(17) 2_757 ?
O4 Ca1 2.6597(17) 1_565 ?
O5 C8 1.208(3) . ?
O6 C9 1.209(3) . ?
N1 C1 1.360(4) . ?
N1 C2 1.380(3) . ?
N2 C1 1.305(4) . ?
N2 C3 1.391(3) . ?
N3 C9 1.420(3) . ?
N3 C8 1.419(3) . ?
N3 C10 1.432(3) . ?
C2 C4 1.392(4) . ?
C2 C3 1.413(4) . ?
C3 C5 1.401(4) . ?
C4 C6 1.377(4) . ?
C5 C7 1.378(4) . ?
C6 C7 1.405(4) . ?
C6 C8 1.477(4) . ?
C7 C9 1.472(3) . ?
C10 C11 1.388(3) . ?
C10 C15 1.389(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.390(4) . ?
C12 C16 1.510(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.395(3) . ?
C14 C17 1.508(3) . ?
C17 Ca1 2.876(2) 1_565 ?

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
O7 Ca1 O4 85.16(7) . 2_757 ?
O7 Ca1 O8 172.25(7) . . ?
O4 Ca1 O8 88.86(7) 2_757 . ?
O7 Ca1 O3 93.21(7) . 1_545 ?
O4 Ca1 O3 127.92(6) 2_757 1_545 ?
O8 Ca1 O3 94.36(7) . 1_545 ?
O7 Ca1 O2 87.90(8) . . ?
O4 Ca1 O2 99.91(6) 2_757 . ?
O8 Ca1 O2 88.26(8) . . ?
O3 Ca1 O2 132.10(6) 1_545 . ?
O7 Ca1 O1 92.62(7) . . ?
O4 Ca1 O1 154.36(6) 2_757 . ?
O8 Ca1 O1 90.63(7) . . ?
O3 Ca1 O1 77.68(6) 1_545 . ?
O2 Ca1 O1 54.45(6) . . ?
O7 Ca1 O4 98.66(7) . 1_545 ?
O4 Ca1 O4 77.60(6) 2_757 1_545 ?
O8 Ca1 O4 84.84(7) . 1_545 ?
O3 Ca1 O4 51.14(6) 1_545 1_545 ?
O2 Ca1 O4 172.70(7) . 1_545 ?
O1 Ca1 O4 127.88(6) . 1_545 ?
O7 Ca1 C16 88.73(8) . . ?
O4 Ca1 C16 126.91(7) 2_757 . ?
O8 Ca1 C16 90.92(8) . . ?
O3 Ca1 C16 105.03(7) 1_545 . ?
O2 Ca1 C16 27.08(7) . . ?
O1 Ca1 C16 27.45(7) . . ?
O4 Ca1 C16 155.13(7) 1_545 . ?
O7 Ca1 C17 99.15(8) . 1_545 ?
O4 Ca1 C17 103.62(7) 2_757 1_545 ?
O8 Ca1 C17 87.05(7) . 1_545 ?
O3 Ca1 C17 25.31(7) 1_545 1_545 ?
O2 Ca1 C17 155.89(7) . 1_545 ?
O1 Ca1 C17 101.96(6) . 1_545 ?
O4 Ca1 C17 26.08(6) 1_545 1_545 ?
C16 Ca1 C17 129.39(7) . 1_545 ?
O7 Ca1 S2' 143.21(14) . . ?
O4 Ca1 S2' 74.17(14) 2_757 . ?
O8 Ca1 S2' 29.38(13) . . ?
O3 Ca1 S2' 123.52(14) 1_545 . ?
O2 Ca1 S2' 66.75(15) . . ?
O1 Ca1 S2' 93.36(14) . . ?
O4 Ca1 S2' 105.95(14) 1_545 . ?
C16 Ca1 S2' 80.36(15) . . ?
C17 Ca1 S2' 114.96(14) 1_545 . ?
O7 Ca1 Ca1 93.05(6) . 2_747 ?
O4 Ca1 Ca1 42.09(4) 2_757 2_747 ?
O8 Ca1 Ca1 85.78(5) . 2_747 ?
O3 Ca1 Ca1 86.27(4) 1_545 2_747 ?
O2 Ca1 Ca1 141.55(5) . 2_747 ?
O1 Ca1 Ca1 163.24(5) . 2_747 ?
O4 Ca1 Ca1 35.51(4) 1_545 2_747 ?
C16 Ca1 Ca1 168.46(6) . 2_747 ?
C17 Ca1 Ca1 61.55(5) 1_545 2_747 ?
S2' Ca1 Ca1 91.51(14) . 2_747 ?
O7 S1 C18 107.32(13) . . ?
O7 S1 C19 106.12(16) . . ?
C18 S1 C19 96.79(15) . . ?
O8 S2 C20 105.75(13) . . ?
O8 S2 C21 104.81(14) . . ?
C20 S2 C21 96.58(17) . . ?
O8 S2' Ca1 42.33(19) . . ?
O9 S3 C23 106.56(15) . . ?
O9 S3 C22 107.65(14) . . ?
C23 S3 C22 96.60(16) . . ?
C16 O1 Ca1 90.80(15) . . ?
C16 O2 Ca1 91.62(15) . . ?
C17 O3 Ca1 99.12(15) . 1_565 ?
C17 O4 Ca1 170.28(16) . 2_757 ?
C17 O4 Ca1 86.56(14) . 1_565 ?
Ca1 O4 Ca1 102.40(6) 2_757 1_565 ?
S1 O7 Ca1 159.01(13) . . ?
S2 O8 Ca1 142.07(11) . . ?
S2' O8 Ca1 108.3(3) . . ?
C1 N1 C2 106.9(2) . . ?
C1 N2 C3 103.8(2) . . ?
C9 N3 C8 110.5(2) . . ?
C9 N3 C10 124.9(2) . . ?
C8 N3 C10 124.5(2) . . ?
N2 C1 N1 114.5(2) . . ?
N1 C2 C4 132.0(2) . . ?
N1 C2 C3 104.3(2) . . ?
C4 C2 C3 123.6(2) . . ?
N2 C3 C5 128.2(2) . . ?
N2 C3 C2 110.6(2) . . ?
C5 C3 C2 121.2(2) . . ?
C6 C4 C2 114.0(2) . . ?
C7 C5 C3 114.9(2) . . ?
C4 C6 C7 123.2(2) . . ?
C4 C6 C8 128.8(2) . . ?
C7 C6 C8 107.9(2) . . ?
C5 C7 C6 123.0(2) . . ?
C5 C7 C9 128.1(2) . . ?
C6 C7 C9 108.8(2) . . ?
O5 C8 N3 124.6(2) . . ?
O5 C8 C6 128.9(2) . . ?
N3 C8 C6 106.5(2) . . ?
O6 C9 N3 124.7(2) . . ?
O6 C9 C7 129.0(2) . . ?
N3 C9 C7 106.2(2) . . ?
C11 C10 C15 120.5(2) . . ?
C11 C10 N3 119.1(2) . . ?
C15 C10 N3 120.4(2) . . ?
C10 C11 C12 119.6(2) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 C16 120.1(2) . . ?
C11 C12 C16 119.5(2) . . ?
C12 C13 C14 119.7(2) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 C17 121.6(2) . . ?
C15 C14 C17 118.3(2) . . ?
C10 C15 C14 119.7(2) . . ?
O2 C16 O1 122.8(2) . . ?
O2 C16 C12 119.2(2) . . ?
O1 C16 C12 118.0(2) . . ?
O2 C16 Ca1 61.30(13) . . ?
O1 C16 Ca1 61.75(13) . . ?
C12 C16 Ca1 173.78(19) . . ?
O3 C17 O4 122.0(2) . . ?
O3 C17 C14 118.8(2) . . ?
O4 C17 C14 119.2(2) . . ?
O3 C17 Ca1 55.57(12) . 1_565 ?
O4 C17 Ca1 67.37(12) . 1_565 ?
C14 C17 Ca1 168.56(17) . 1_565 ?

_refine_diff_density_max         1.270
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.063

_shelxl_version_number           2014-3

