# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SMG-2r
_database_code_depnum_ccdc_archive 'CCDC 2014793'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H47 Mg3 N5 O17 S6'
_chemical_formula_weight         1195.16

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                   9.7723(6)
_cell_length_b                   12.8960(9)
_cell_length_c                   13.7128(10)
_cell_angle_alpha                104.309(6)
_cell_angle_beta                 109.946(6)
_cell_angle_gamma                96.773(5)
_cell_volume                     1534.78(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8897
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.318
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            22815
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5815
_reflns_number_gt                5032
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.1083P)²+2.7700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     496
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1816
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_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 0.41100(12) 0.75399(8) 0.60047(8) 0.0205(3) Uani 1 1 d . . . . .
Mg2 Mg 0.500000 0.500000 0.500000 0.0160(3) Uani 1 2 d S . P . .
O11 O 0.5951(3) 0.79067(18) 0.5699(2) 0.0260(5) Uani 1 1 d . . . . .
O12 O 0.6661(2) 0.63330(18) 0.51857(18) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.6756(3) 0.7346(2) 0.5362(2) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.7962(4) 0.7969(3) 0.5151(3) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.9025(4) 0.7616(3) 0.4812(3) 0.0279(7) Uani 1 1 d . . . . .
H13 H 0.911192 0.687232 0.464467 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9999(4) 0.8480(3) 0.4731(3) 0.0283(7) Uani 1 1 d . . . . .
H14 H 1.081022 0.837354 0.451349 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9642(4) 0.9469(3) 0.4998(3) 0.0228(7) Uani 1 1 d . . . . .
S1 S 0.81207(9) 0.93656(6) 0.53723(7) 0.0255(2) Uani 1 1 d . . . . .
O21 O 0.2752(3) 0.70196(19) 0.44184(18) 0.0271(5) Uani 1 1 d . . . . .
O22 O 0.3490(2) 0.54811(18) 0.38337(17) 0.0230(5) Uani 1 1 d . . . . .
C21 C 0.2730(3) 0.6181(3) 0.3700(2) 0.0200(6) Uani 1 1 d . . . . .
C22 C 0.1661(4) 0.6011(3) 0.2570(3) 0.0257(7) Uani 1 1 d . . . . .
C23 C 0.0494(5) 0.6491(4) 0.2220(3) 0.0439(10) Uani 1 1 d . . . . .
H23 H 0.024894 0.704334 0.269277 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0314(5) 0.6083(4) 0.1081(3) 0.0504(12) Uani 1 1 d . . . . .
H24 H -0.116384 0.632706 0.070657 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0257(4) 0.5303(3) 0.0579(3) 0.0343(9) Uani 1 1 d . . . . .
S2 S 0.17981(9) 0.50622(7) 0.15010(6) 0.0254(2) Uani 1 1 d . . . . .
O31 O 0.5566(2) 0.40331(17) 0.38099(16) 0.0203(5) Uani 1 1 d . . . . .
O32 O 0.4640(3) 0.25782(19) 0.23577(18) 0.0306(6) Uani 1 1 d . . . . .
C31 C 0.5070(4) 0.3589(3) 0.2777(2) 0.0219(7) Uani 1 1 d . . . . .
C32 C 0.5167(4) 0.4292(3) 0.2090(2) 0.0216(7) Uani 1 1 d . . . . .
C33 C 0.5818(4) 0.5375(3) 0.2415(3) 0.0243(7) Uani 1 1 d . . . . .
H33 H 0.624268 0.582638 0.315392 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5791(4) 0.5754(3) 0.1528(3) 0.0284(8) Uani 1 1 d . . . . .
H34 H 0.619795 0.649097 0.160886 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5120(4) 0.4954(3) 0.0539(2) 0.0226(7) Uani 1 1 d . . . . .
S3 S 0.45266(10) 0.37150(6) 0.06967(6) 0.0241(2) Uani 1 1 d . . . . .
O1 O 0.4079(3) 0.91401(19) 0.6488(2) 0.0326(6) Uani 1 1 d D . . . .
C11D C 0.4877(5) 0.9979(3) 0.6606(3) 0.0401(9) Uani 1 1 d D . . . .
H11D H 0.561289 0.992103 0.630020 0.048 Uiso 1 1 calc R U . . .
N1 N 0.4832(4) 1.0969(3) 0.7118(3) 0.0453(9) Uani 1 1 d D . . . .
C12D C 0.3712(6) 1.1119(4) 0.7585(5) 0.0617(14) Uani 1 1 d D . . . .
H12A H 0.419968 1.156509 0.835268 0.093 Uiso 1 1 calc R U . . .
H12B H 0.317707 1.040197 0.753085 0.093 Uiso 1 1 calc R U . . .
H12C H 0.300360 1.149225 0.718521 0.093 Uiso 1 1 calc R U . . .
C13D C 0.5809(6) 1.1938(4) 0.7203(5) 0.0658(15) Uani 1 1 d D . . . .
H13A H 0.521518 1.244315 0.693239 0.099 Uiso 1 1 calc R U . . .
H13B H 0.640402 1.173600 0.676622 0.099 Uiso 1 1 calc R U . . .
H13C H 0.647499 1.229627 0.796718 0.099 Uiso 1 1 calc R U . . .
O2 O 0.2269(3) 0.7232(2) 0.6398(2) 0.0383(6) Uani 1 1 d D U . . .
C21D C 0.1586(12) 0.7709(9) 0.6884(9) 0.037(2) Uani 0.3333 1 d D U P A 1
H21D H 0.172074 0.847053 0.695947 0.044 Uiso 0.3333 1 calc R U P A 1
N2 N 0.0700(14) 0.7372(9) 0.7322(10) 0.055(2) Uani 0.3333 1 d D U P A 1
C22D C -0.0071(18) 0.8021(13) 0.7877(13) 0.073(4) Uani 0.3333 1 d D U P A 1
H22A H -0.045266 0.853450 0.748651 0.109 Uiso 0.3333 1 calc R U P A 1
H22B H 0.062068 0.843379 0.862251 0.109 Uiso 0.3333 1 calc R U P A 1
H22C H -0.090561 0.753812 0.789836 0.109 Uiso 0.3333 1 calc R U P A 1
C23D C 0.051(2) 0.6224(11) 0.7218(17) 0.069(3) Uani 0.3333 1 d D U P A 1
H23A H -0.026725 0.580076 0.650804 0.104 Uiso 0.3333 1 calc R U P A 1
H23B H 0.022468 0.608652 0.780025 0.104 Uiso 0.3333 1 calc R U P A 1
H23C H 0.145531 0.600159 0.727468 0.104 Uiso 0.3333 1 calc R U P A 1
C21' C 0.2149(14) 0.7309(10) 0.7247(8) 0.042(2) Uani 0.3333 1 d D U P A 2
H21' H 0.274329 0.794564 0.783567 0.051 Uiso 0.3333 1 calc R U P A 2
N2' N 0.1289(13) 0.6613(9) 0.7458(9) 0.053(2) Uani 0.3333 1 d D U P A 2
C22' C 0.0350(16) 0.5630(10) 0.6589(10) 0.052(2) Uani 0.3333 1 d D U P A 2
H22D H -0.063270 0.576866 0.622531 0.078 Uiso 0.3333 1 calc R U P A 2
H22E H 0.023348 0.502960 0.689511 0.078 Uiso 0.3333 1 calc R U P A 2
H22F H 0.081352 0.542629 0.605936 0.078 Uiso 0.3333 1 calc R U P A 2
C23' C 0.1371(18) 0.6682(13) 0.8549(9) 0.063(3) Uani 0.3333 1 d D U P A 2
H23D H 0.135682 0.595378 0.864656 0.095 Uiso 0.3333 1 calc R U P A 2
H23E H 0.051387 0.694515 0.865122 0.095 Uiso 0.3333 1 calc R U P A 2
H23F H 0.229741 0.719278 0.908498 0.095 Uiso 0.3333 1 calc R U P A 2
C21" C 0.1567(14) 0.6308(8) 0.5967(12) 0.058(2) Uani 0.3333 1 d D U P A -3
H21" H 0.181576 0.583760 0.543161 0.069 Uiso 0.3333 1 calc R U P A -3
N2" N 0.0462(14) 0.5917(11) 0.6209(11) 0.069(3) Uani 0.3333 1 d D U P A -3
C22" C 0.0191(17) 0.6581(12) 0.7107(12) 0.065(3) Uani 0.3333 1 d D U P A -3
H22G H 0.073276 0.641093 0.777361 0.097 Uiso 0.3333 1 calc R U P A -3
H22H H -0.088086 0.642552 0.695234 0.097 Uiso 0.3333 1 calc R U P A -3
H22I H 0.053707 0.735927 0.720641 0.097 Uiso 0.3333 1 calc R U P A -3
C23" C -0.0583(19) 0.4923(12) 0.5492(14) 0.079(4) Uani 0.3333 1 d D U P A -3
H23G H -0.016656 0.452916 0.499222 0.118 Uiso 0.3333 1 calc R U P A -3
H23H H -0.151371 0.509421 0.507189 0.118 Uiso 0.3333 1 calc R U P A -3
H23I H -0.078746 0.446220 0.591957 0.118 Uiso 0.3333 1 calc R U P A -3
O3 O -0.226(2) 1.0628(15) 0.8863(14) 0.095(5) Uani 0.25 1 d D U P B 2
C31D C -0.166(2) 0.9912(18) 0.8620(16) 0.073(4) Uani 0.25 1 d D U P B 2
H31D H -0.210659 0.920281 0.858777 0.088 Uiso 0.25 1 calc R U P B 2
N3 N -0.0459(19) 0.9976(13) 0.8392(13) 0.071(3) Uani 0.25 1 d D U P B 2
C32D C 0.050(2) 1.1049(15) 0.8764(18) 0.072(5) Uani 0.25 1 d D U P B 2
H32A H 0.103804 1.108650 0.828425 0.108 Uiso 0.25 1 calc R U P B 2
H32B H 0.121403 1.118892 0.951026 0.108 Uiso 0.25 1 calc R U P B 2
H32C H -0.010792 1.160369 0.875027 0.108 Uiso 0.25 1 calc R U P B 2
C33D C 0.012(3) 0.9056(19) 0.7985(16) 0.076(5) Uani 0.25 1 d D U P B 2
H33A H 0.023721 0.909424 0.731344 0.114 Uiso 0.25 1 calc R U P B 2
H33B H -0.058313 0.837042 0.783228 0.114 Uiso 0.25 1 calc R U P B 2
H33C H 0.108553 0.907754 0.853312 0.114 Uiso 0.25 1 calc R U P B 2
O4 O 0.691(2) 1.0781(14) 0.9651(15) 0.088(5) Uani 0.25 1 d D U P C -1
C41D C 0.594(2) 0.9990(18) 0.9386(17) 0.100(6) Uani 0.25 1 d D U P C -1
H41D H 0.591219 0.936748 0.882893 0.120 Uiso 0.25 1 calc R U P C -1
N4 N 0.492(3) 0.9904(16) 0.9794(12) 0.084(5) Uani 0.25 1 d D U P C -1
C42D C 0.388(3) 0.8868(17) 0.9302(18) 0.075(5) Uani 0.25 1 d D U P C -1
H42A H 0.352891 0.868487 0.984271 0.112 Uiso 0.25 1 calc R U P C -1
H42B H 0.435971 0.829888 0.903759 0.112 Uiso 0.25 1 calc R U P C -1
H42C H 0.302349 0.891121 0.868903 0.112 Uiso 0.25 1 calc R U P C -1
C43D C 0.497(4) 1.0840(18) 1.0628(19) 0.095(6) Uani 0.25 1 d D U P C -1
H43A H 0.397421 1.100875 1.044401 0.142 Uiso 0.25 1 calc R U P C -1
H43B H 0.568992 1.146974 1.068732 0.142 Uiso 0.25 1 calc R U P C -1
H43C H 0.526202 1.068211 1.132545 0.142 Uiso 0.25 1 calc R U P C -1


_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 Mg2 3.5556(11) . ?
Mg1 O11 2.012(3) . ?
Mg1 O21 2.010(2) . ?
Mg1 O31 2.152(2) 2_666 ?
Mg1 O32 2.213(3) 2_666 ?
Mg1 C31 2.473(3) 2_666 ?
Mg1 O1 2.013(3) . ?
Mg1 O2 2.070(3) . ?
Mg1 C21" 2.765(10) . ?
Mg2 O12 2.121(2) . ?
Mg2 O12 2.121(2) 2_666 ?
Mg2 O22 2.053(2) 2_666 ?
Mg2 O22 2.054(2) . ?
Mg2 O31 2.073(2) . ?
Mg2 O31 2.073(2) 2_666 ?
O11 C11 1.254(4) . ?
O12 C11 1.254(4) . ?
C11 C12 1.497(4) . ?
C12 C13 1.357(5) . ?
C12 S1 1.730(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.430(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.358(5) . ?
C15 C15 1.462(6) 2_776 ?
C15 S1 1.731(3) . ?
O21 C21 1.262(4) . ?
O22 C21 1.244(4) . ?
C21 C22 1.488(4) . ?
C22 C23 1.362(5) . ?
C22 S2 1.718(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(6) . ?
C25 C25 1.461(7) 2_565 ?
C25 S2 1.723(4) . ?
O31 C31 1.278(4) . ?
O32 C31 1.241(4) . ?
C31 C32 1.477(4) . ?
C32 C33 1.358(5) . ?
C32 S3 1.723(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.412(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(5) . ?
C35 C35 1.453(6) 2_665 ?
C35 S3 1.724(3) . ?
O1 C11D 1.197(4) . ?
C11D H11D 0.9500 . ?
C11D N1 1.310(5) . ?
N1 C12D 1.453(5) . ?
N1 C13D 1.434(5) . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 0.9800 . ?
C13D H13A 0.9800 . ?
C13D H13B 0.9800 . ?
C13D H13C 0.9800 . ?
O2 C21D 1.211(7) . ?
O2 C21' 1.190(8) . ?
O2 C21" 1.193(8) . ?
C21D H21D 0.9500 . ?
C21D N2 1.302(8) . ?
N2 C22D 1.439(8) . ?
N2 C23D 1.434(8) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C21' H21' 0.9500 . ?
C21' N2' 1.309(9) . ?
N2' C22' 1.451(8) . ?
N2' C23' 1.449(8) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C21" H21" 0.9500 . ?
C21" N2" 1.314(9) . ?
N2" C22" 1.441(8) . ?
N2" C23" 1.427(8) . ?
C22" H22G 0.9800 . ?
C22" H22H 0.9800 . ?
C22" H22I 0.9800 . ?
C23" H23G 0.9800 . ?
C23" H23H 0.9800 . ?
C23" H23I 0.9800 . ?
O3 C31D 1.189(9) . ?
C31D H31D 0.9500 . ?
C31D N3 1.311(10) . ?
N3 C32D 1.439(9) . ?
N3 C33D 1.442(8) . ?
C32D H32A 0.9800 . ?
C32D H32B 0.9800 . ?
C32D H32C 0.9800 . ?
C33D H33A 0.9800 . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
O4 C41D 1.193(9) . ?
C41D H41D 0.9500 . ?
C41D N4 1.306(10) . ?
N4 C42D 1.431(9) . ?
N4 C43D 1.429(9) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 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
O11 Mg1 Mg2 73.51(7) . . ?
O11 Mg1 O31 95.76(10) . 2_666 ?
O11 Mg1 O32 94.29(11) . 2_666 ?
O11 Mg1 C31 100.89(11) . 2_666 ?
O11 Mg1 O1 90.95(11) . . ?
O11 Mg1 O2 176.86(12) . . ?
O11 Mg1 C21" 159.4(3) . . ?
O21 Mg1 Mg2 76.82(7) . . ?
O21 Mg1 O11 93.49(11) . . ?
O21 Mg1 O31 98.01(10) . 2_666 ?
O21 Mg1 O32 157.69(11) . 2_666 ?
O21 Mg1 C31 127.69(11) . 2_666 ?
O21 Mg1 O1 103.84(11) . . ?
O21 Mg1 O2 89.18(12) . . ?
O21 Mg1 C21" 76.5(3) . . ?
O31 Mg1 Mg2 32.01(6) 2_666 . ?
O31 Mg1 O32 60.42(9) 2_666 2_666 ?
O31 Mg1 C31 31.12(9) 2_666 2_666 ?
O31 Mg1 C21" 68.5(3) 2_666 . ?
O32 Mg1 Mg2 85.42(7) 2_666 . ?
O32 Mg1 C31 30.07(10) 2_666 2_666 ?
O32 Mg1 C21" 89.2(3) 2_666 . ?
C31 Mg1 Mg2 60.28(8) 2_666 . ?
C31 Mg1 C21" 72.7(4) 2_666 . ?
O1 Mg1 Mg2 164.43(9) . . ?
O1 Mg1 O31 156.69(11) . 2_666 ?
O1 Mg1 O32 96.90(11) . 2_666 ?
O1 Mg1 C31 125.62(11) . 2_666 ?
O1 Mg1 O2 86.81(11) . . ?
O1 Mg1 C21" 108.8(3) . . ?
O2 Mg1 Mg2 108.75(8) . . ?
O2 Mg1 O31 85.48(10) . 2_666 ?
O2 Mg1 O32 83.81(11) . 2_666 ?
O2 Mg1 C31 78.69(11) . 2_666 ?
O2 Mg1 C21" 23.4(2) . . ?
C21" Mg1 Mg2 86.6(3) . . ?
Mg1 Mg2 Mg1 180.000(18) 2_666 . ?
O12 Mg2 Mg1 69.51(7) . . ?
O12 Mg2 Mg1 69.51(7) 2_666 2_666 ?
O12 Mg2 Mg1 110.49(7) . 2_666 ?
O12 Mg2 Mg1 110.49(7) 2_666 . ?
O12 Mg2 O12 180.0 2_666 . ?
O22 Mg2 Mg1 65.32(6) 2_666 2_666 ?
O22 Mg2 Mg1 65.32(7) . . ?
O22 Mg2 Mg1 114.68(6) 2_666 . ?
O22 Mg2 Mg1 114.68(7) . 2_666 ?
O22 Mg2 O12 88.71(9) . . ?
O22 Mg2 O12 88.71(9) 2_666 2_666 ?
O22 Mg2 O12 91.29(9) . 2_666 ?
O22 Mg2 O12 91.29(9) 2_666 . ?
O22 Mg2 O22 180.00(12) 2_666 . ?
O22 Mg2 O31 90.00(9) . . ?
O22 Mg2 O31 90.00(9) . 2_666 ?
O22 Mg2 O31 90.00(9) 2_666 . ?
O22 Mg2 O31 90.00(9) 2_666 2_666 ?
O31 Mg2 Mg1 33.39(6) . 2_666 ?
O31 Mg2 Mg1 33.39(6) 2_666 . ?
O31 Mg2 Mg1 146.61(6) . . ?
O31 Mg2 Mg1 146.61(6) 2_666 2_666 ?
O31 Mg2 O12 88.79(9) . . ?
O31 Mg2 O12 88.79(9) 2_666 2_666 ?
O31 Mg2 O12 91.21(9) . 2_666 ?
O31 Mg2 O12 91.21(9) 2_666 . ?
O31 Mg2 O31 180.0 . 2_666 ?
C11 O11 Mg1 134.0(2) . . ?
C11 O12 Mg2 134.4(2) . . ?
O11 C11 C12 115.5(3) . . ?
O12 C11 O11 127.4(3) . . ?
O12 C11 C12 117.1(3) . . ?
C11 C12 S1 118.6(2) . . ?
C13 C12 C11 130.0(3) . . ?
C13 C12 S1 111.3(2) . . ?
C12 C13 H13 123.6 . . ?
C12 C13 C14 112.9(3) . . ?
C14 C13 H13 123.6 . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 112.8(3) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 C15 128.8(4) . 2_776 ?
C14 C15 S1 111.3(2) . . ?
C15 C15 S1 120.0(3) 2_776 . ?
C12 S1 C15 91.71(15) . . ?
C21 O21 Mg1 126.8(2) . . ?
C21 O22 Mg2 143.3(2) . . ?
O21 C21 C22 116.0(3) . . ?
O22 C21 O21 127.3(3) . . ?
O22 C21 C22 116.7(3) . . ?
C21 C22 S2 119.3(3) . . ?
C23 C22 C21 129.3(3) . . ?
C23 C22 S2 111.3(3) . . ?
C22 C23 H23 123.5 . . ?
C22 C23 C24 113.0(4) . . ?
C24 C23 H23 123.5 . . ?
C23 C24 H24 123.7 . . ?
C25 C24 C23 112.6(4) . . ?
C25 C24 H24 123.7 . . ?
C24 C25 C25 129.0(4) . 2_565 ?
C24 C25 S2 111.4(3) . . ?
C25 C25 S2 119.6(4) 2_565 . ?
C22 S2 C25 91.62(17) . . ?
Mg2 O31 Mg1 114.60(9) . 2_666 ?
C31 O31 Mg1 88.43(18) . 2_666 ?
C31 O31 Mg2 140.8(2) . . ?
C31 O32 Mg1 86.61(19) . 2_666 ?
O31 C31 Mg1 60.45(16) . 2_666 ?
O31 C31 C32 118.5(3) . . ?
O32 C31 Mg1 63.32(17) . 2_666 ?
O32 C31 O31 121.4(3) . . ?
O32 C31 C32 119.8(3) . . ?
C32 C31 Mg1 158.5(2) . 2_666 ?
C31 C32 S3 119.6(2) . . ?
C33 C32 C31 128.2(3) . . ?
C33 C32 S3 112.1(2) . . ?
C32 C33 H33 123.9 . . ?
C32 C33 C34 112.2(3) . . ?
C34 C33 H33 123.9 . . ?
C33 C34 H34 123.3 . . ?
C35 C34 C33 113.4(3) . . ?
C35 C34 H34 123.3 . . ?
C34 C35 C35 128.5(4) . 2_665 ?
C34 C35 S3 110.9(2) . . ?
C35 C35 S3 120.6(3) 2_665 . ?
C32 S3 C35 91.48(15) . . ?
C11D O1 Mg1 134.7(3) . . ?
O1 C11D H11D 116.9 . . ?
O1 C11D N1 126.2(4) . . ?
N1 C11D H11D 116.9 . . ?
C11D N1 C12D 119.8(4) . . ?
C11D N1 C13D 122.8(4) . . ?
C13D N1 C12D 117.4(4) . . ?
N1 C12D H12A 109.5 . . ?
N1 C12D H12B 109.5 . . ?
N1 C12D H12C 109.5 . . ?
H12A C12D H12B 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 109.5 . . ?
N1 C13D H13A 109.5 . . ?
N1 C13D H13B 109.5 . . ?
N1 C13D H13C 109.5 . . ?
H13A C13D H13B 109.5 . . ?
H13A C13D H13C 109.5 . . ?
H13B C13D H13C 109.5 . . ?
C21D O2 Mg1 140.4(6) . . ?
C21' O2 Mg1 132.1(6) . . ?
C21" O2 Mg1 113.1(6) . . ?
O2 C21D H21D 114.0 . . ?
O2 C21D N2 131.9(11) . . ?
N2 C21D H21D 114.0 . . ?
C21D N2 C22D 127.0(10) . . ?
C21D N2 C23D 113.8(10) . . ?
C23D N2 C22D 119.2(8) . . ?
N2 C22D H22A 109.5 . . ?
N2 C22D H22B 109.5 . . ?
N2 C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2 C23D H23A 109.5 . . ?
N2 C23D H23B 109.5 . . ?
N2 C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
O2 C21' H21' 116.4 . . ?
O2 C21' N2' 127.1(10) . . ?
N2' C21' H21' 116.4 . . ?
C21' N2' C22' 118.9(9) . . ?
C21' N2' C23' 123.6(10) . . ?
C23' N2' C22' 116.9(8) . . ?
N2' C22' H22D 109.5 . . ?
N2' C22' H22E 109.5 . . ?
N2' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N2' C23' H23D 109.5 . . ?
N2' C23' H23E 109.5 . . ?
N2' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
Mg1 C21" H21" 75.7 . . ?
O2 C21" Mg1 43.5(4) . . ?
O2 C21" H21" 118.9 . . ?
O2 C21" N2" 122.2(12) . . ?
N2" C21" Mg1 164.5(9) . . ?
N2" C21" H21" 118.9 . . ?
C21" N2" C22" 119.2(11) . . ?
C21" N2" C23" 119.9(11) . . ?
C23" N2" C22" 120.3(9) . . ?
N2" C22" H22G 109.5 . . ?
N2" C22" H22H 109.5 . . ?
N2" C22" H22I 109.5 . . ?
H22G C22" H22H 109.5 . . ?
H22G C22" H22I 109.5 . . ?
H22H C22" H22I 109.5 . . ?
N2" C23" H23G 109.5 . . ?
N2" C23" H23H 109.5 . . ?
N2" C23" H23I 109.5 . . ?
H23G C23" H23H 109.5 . . ?
H23G C23" H23I 109.5 . . ?
H23H C23" H23I 109.5 . . ?
O3 C31D H31D 115.8 . . ?
O3 C31D N3 128(2) . . ?
N3 C31D H31D 115.8 . . ?
C31D N3 C32D 116.5(19) . . ?
C31D N3 C33D 125(2) . . ?
C32D N3 C33D 117(2) . . ?
N3 C32D H32A 109.5 . . ?
N3 C32D H32B 109.5 . . ?
N3 C32D H32C 109.5 . . ?
H32A C32D H32B 109.5 . . ?
H32A C32D H32C 109.5 . . ?
H32B C32D H32C 109.5 . . ?
N3 C33D H33A 109.5 . . ?
N3 C33D H33B 109.5 . . ?
N3 C33D H33C 109.5 . . ?
H33A C33D H33B 109.5 . . ?
H33A C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
O4 C41D H41D 117.2 . . ?
O4 C41D N4 126(3) . . ?
N4 C41D H41D 117.2 . . ?
C41D N4 C42D 113.8(18) . . ?
C41D N4 C43D 117(3) . . ?
C43D N4 C42D 129(2) . . ?
N4 C42D H42A 109.5 . . ?
N4 C42D H42B 109.5 . . ?
N4 C42D H42C 109.5 . . ?
H42A C42D H42B 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
N4 C43D H43A 109.5 . . ?
N4 C43D H43B 109.5 . . ?
N4 C43D H43C 109.5 . . ?
H43A C43D H43B 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 109.5 . . ?

_refine_diff_density_max         1.114
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_SIN57
_database_code_depnum_ccdc_archive 'CCDC 2014794'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Mg3 N4 O16 S6'
_chemical_formula_weight         1122.07

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.7842(6)
_cell_length_b                   14.8469(4)
_cell_length_c                   19.2101(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.519(3)
_cell_angle_gamma                90
_cell_volume                     5186.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6819
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.78

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.370
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            11286
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4921
_reflns_number_gt                4408
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0738P)²+17.3985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4921
_refine_ls_number_parameters     365
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.105
_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
Mg1 Mg 0.34199(5) 0.17337(6) 0.67360(4) 0.0212(2) Uani 1 1 d . . . . .
Mg2 Mg 0.250000 0.250000 0.500000 0.0142(2) Uani 1 2 d S . P . .
O1D O 0.36984(11) 0.28598(15) 0.74186(11) 0.0326(5) Uani 1 1 d . . . . .
C11D C 0.32884(17) 0.3429(2) 0.75725(16) 0.0339(7) Uani 1 1 d . . . . .
H1 H 0.281085 0.323739 0.759121 0.041 Uiso 1 1 calc R U . . .
N1D N 0.34549(16) 0.42754(19) 0.77127(15) 0.0395(6) Uani 1 1 d . . . . .
C12D C 0.2949(2) 0.4911(3) 0.7908(3) 0.0609(11) Uani 1 1 d . . . . .
H2A H 0.284094 0.539748 0.755185 0.091 Uiso 1 1 calc R U . . .
H2B H 0.317327 0.516414 0.838333 0.091 Uiso 1 1 calc R U . . .
H2C H 0.249195 0.460032 0.791938 0.091 Uiso 1 1 calc R U . . .
C13D C 0.4162(2) 0.4609(3) 0.7660(3) 0.0649(12) Uani 1 1 d . . . . .
H3A H 0.438430 0.496651 0.808813 0.097 Uiso 1 1 calc R U . . .
H3B H 0.409651 0.498788 0.723048 0.097 Uiso 1 1 calc R U . . .
H3C H 0.448318 0.410069 0.762506 0.097 Uiso 1 1 calc R U . . .
O2D O 0.37565(13) 0.09030(16) 0.75876(12) 0.0425(5) Uani 1 1 d D U . . .
C21D C 0.4337(3) 0.0647(5) 0.7887(3) 0.0584(10) Uani 0.589(4) 1 d D U P A 1
H21D H 0.473720 0.081227 0.769492 0.070 Uiso 0.589(4) 1 calc R U P A 1
N2D N 0.4489(3) 0.0136(5) 0.8482(3) 0.0653(11) Uani 0.589(4) 1 d D U P A 1
C22D C 0.3929(4) -0.0277(6) 0.8729(4) 0.0750(16) Uani 0.589(4) 1 d D U P A 1
H22A H 0.374990 0.014107 0.904237 0.113 Uiso 0.589(4) 1 calc R U P A 1
H22B H 0.412045 -0.082125 0.899977 0.113 Uiso 0.589(4) 1 calc R U P A 1
H22C H 0.352294 -0.043845 0.831797 0.113 Uiso 0.589(4) 1 calc R U P A 1
C23D C 0.5210(4) -0.0207(6) 0.8765(5) 0.0864(19) Uani 0.589(4) 1 d D U P A 1
H23A H 0.542518 0.007095 0.923274 0.130 Uiso 0.589(4) 1 calc R U P A 1
H23B H 0.551521 -0.006720 0.843301 0.130 Uiso 0.589(4) 1 calc R U P A 1
H23C H 0.518679 -0.086132 0.882226 0.130 Uiso 0.589(4) 1 calc R U P A 1
C21A C 0.3953(5) 0.1052(6) 0.8194(4) 0.0554(11) Uani 0.411(4) 1 d D U P A 2
H21A H 0.391521 0.166390 0.832498 0.066 Uiso 0.411(4) 1 calc R U P A 2
N2A N 0.4228(5) 0.0488(6) 0.8745(4) 0.0645(12) Uani 0.411(4) 1 d D U P A 2
C22A C 0.4437(7) 0.0810(8) 0.9454(4) 0.079(2) Uani 0.411(4) 1 d D U P A 2
H22D H 0.427960 0.038168 0.977378 0.118 Uiso 0.411(4) 1 calc R U P A 2
H22E H 0.420417 0.139513 0.948070 0.118 Uiso 0.411(4) 1 calc R U P A 2
H22F H 0.497270 0.087720 0.960180 0.118 Uiso 0.411(4) 1 calc R U P A 2
C23A C 0.4611(7) -0.0281(7) 0.8599(6) 0.0799(16) Uani 0.411(4) 1 d D U P A 2
H23G H 0.501791 -0.041572 0.901708 0.120 Uiso 0.411(4) 1 calc R U P A 2
H23H H 0.480717 -0.016301 0.818052 0.120 Uiso 0.411(4) 1 calc R U P A 2
H23I H 0.427488 -0.079549 0.849856 0.120 Uiso 0.411(4) 1 calc R U P A 2
O11 O 0.44259(12) 0.19834(15) 0.64468(12) 0.0361(5) Uani 1 1 d . . . . .
O12 O 0.34140(10) 0.26894(12) 0.58858(9) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.41047(17) 0.2603(2) 0.60347(16) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.45534(16) 0.3261(2) 0.57635(17) 0.0333(7) Uani 1 1 d . . . . .
C13 C 0.52905(18) 0.3240(3) 0.58140(18) 0.0418(8) Uani 1 1 d . . . . .
H13 H 0.560635 0.277253 0.604870 0.050 Uiso 1 1 calc R U . . .
C14 C 0.55362(18) 0.3989(3) 0.54791(19) 0.0456(9) Uani 1 1 d . . . . .
H14 H 0.603201 0.407049 0.545802 0.055 Uiso 1 1 calc R U . . .
C15 C 0.49850(17) 0.4581(2) 0.51905(17) 0.0375(7) Uani 1 1 d . . . . .
S1 S 0.41511(4) 0.42110(6) 0.53109(4) 0.0345(2) Uani 1 1 d . . . . .
O21 O 0.23814(10) 0.19622(13) 0.67910(10) 0.0252(4) Uani 1 1 d . . . . .
O22 O 0.18139(10) 0.23259(14) 0.56612(10) 0.0276(4) Uani 1 1 d . . . . .
C21 C 0.18301(14) 0.21682(17) 0.62990(14) 0.0207(5) Uani 1 1 d . . . . .
C22 C 0.11241(15) 0.22223(19) 0.65101(14) 0.0253(6) Uani 1 1 d . . . . .
C23 C 0.04322(17) 0.2259(3) 0.60878(16) 0.0409(8) Uani 1 1 d . . . . .
H23 H 0.031910 0.227997 0.557755 0.049 Uiso 1 1 calc R U . . .
C24 C -0.01064(18) 0.2263(3) 0.64871(17) 0.0457(9) Uani 1 1 d . . . . .
H24 H -0.062010 0.227473 0.627164 0.055 Uiso 1 1 calc R U . . .
C25 C 0.01854(16) 0.2249(2) 0.72114(15) 0.0302(6) Uani 1 1 d . . . . .
S2 S 0.11298(4) 0.21990(5) 0.74054(3) 0.02757(19) Uani 1 1 d . . . . .
O31 O 0.22814(12) 0.38324(12) 0.50099(11) 0.0303(5) Uani 1 1 d . . . . .
O32 O 0.18503(12) 0.43844(13) 0.38988(10) 0.0289(4) Uani 1 1 d . . . . .
C31 C 0.21266(15) 0.44503(18) 0.45647(15) 0.0248(6) Uani 1 1 d . . . . .
C32 C 0.22982(17) 0.53743(18) 0.48633(16) 0.0285(6) Uani 1 1 d . . . . .
C33 C 0.2592(2) 0.5598(2) 0.55631(17) 0.0402(8) Uani 1 1 d . . . . .
H33 H 0.271347 0.516931 0.594146 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2696(2) 0.6529(2) 0.56675(18) 0.0432(9) Uani 1 1 d . . . . .
H34 H 0.289611 0.679391 0.612504 0.052 Uiso 1 1 calc R U . . .
C35 C 0.24832(18) 0.70166(19) 0.50489(17) 0.0321(7) Uani 1 1 d . . . . .
S3 S 0.21479(4) 0.63147(5) 0.43261(4) 0.0318(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 3.5373(8) . ?
Mg1 O1D 2.108(2) . yes
Mg1 O2D 2.020(2) . yes
Mg1 O11 2.131(2) . yes
Mg1 O12 2.1615(19) . yes
Mg1 C11 2.451(3) . ?
Mg1 O21 2.009(2) . yes
Mg1 O32 2.047(2) 7_556 yes
Mg2 O12 2.1112(17) . yes
Mg2 O12 2.1112(17) 7_556 ?
Mg2 O22 2.0400(17) . yes
Mg2 O22 2.0400(17) 7_556 ?
Mg2 O31 2.0214(18) 7_556 ?
Mg2 O31 2.0214(19) . yes
O1D C11D 1.228(4) . ?
C11D H1 0.9500 . ?
C11D N1D 1.307(4) . ?
N1D C12D 1.453(4) . ?
N1D C13D 1.444(5) . ?
C12D H2A 0.9800 . ?
C12D H2B 0.9800 . ?
C12D H2C 0.9800 . ?
C13D H3A 0.9800 . ?
C13D H3B 0.9800 . ?
C13D H3C 0.9800 . ?
O2D C21D 1.162(6) . ?
O2D C21A 1.152(7) . ?
C21D H21D 0.9500 . ?
C21D N2D 1.341(6) . ?
N2D C22D 1.399(6) . ?
N2D C23D 1.421(7) . ?
C22D H22A 0.9800 . ?
C22D H22B 0.9800 . ?
C22D H22C 0.9800 . ?
C23D H23A 0.9800 . ?
C23D H23B 0.9800 . ?
C23D H23C 0.9800 . ?
C21A H21A 0.9500 . ?
C21A N2A 1.347(10) . ?
N2A C22A 1.402(8) . ?
N2A C23A 1.415(8) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
O11 C11 1.264(4) . ?
O12 C11 1.263(4) . ?
C11 C12 1.468(4) . ?
C12 C13 1.364(5) . ?
C12 S1 1.729(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.419(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(5) . ?
C15 C15 1.451(7) 5_666 ?
C15 S1 1.729(3) . ?
O21 C21 1.252(3) . ?
O22 C21 1.240(3) . ?
C21 C22 1.483(4) . ?
C22 C23 1.350(4) . ?
C22 S2 1.718(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(4) . ?
C25 C25 1.450(5) 2_556 ?
C25 S2 1.720(3) . ?
O31 C31 1.238(3) . ?
O32 C31 1.258(3) . ?
C31 C32 1.491(4) . ?
C32 C33 1.360(4) . ?
C32 S3 1.717(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(5) . ?
C35 C35 1.451(6) 7_566 ?
C35 S3 1.724(3) . ?

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
O1D Mg1 Mg2 108.53(7) . . ?
O1D Mg1 O11 85.76(9) . . ?
O1D Mg1 O12 84.42(8) . . ?
O1D Mg1 C11 80.88(9) . . ?
O2D Mg1 Mg2 160.03(8) . . ?
O2D Mg1 O1D 90.11(10) . . ?
O2D Mg1 O11 101.50(10) . . ?
O2D Mg1 O12 162.60(10) . . ?
O2D Mg1 C11 131.77(11) . . ?
O2D Mg1 O32 88.16(10) . 7_556 ?
O11 Mg1 Mg2 87.35(7) . . ?
O11 Mg1 O12 61.69(8) . . ?
O11 Mg1 C11 31.05(10) . . ?
O12 Mg1 Mg2 33.67(5) . . ?
O12 Mg1 C11 30.99(9) . . ?
C11 Mg1 Mg2 60.79(7) . . ?
O21 Mg1 Mg2 75.16(6) . . ?
O21 Mg1 O1D 85.77(9) . . ?
O21 Mg1 O2D 99.87(9) . . ?
O21 Mg1 O11 156.99(9) . . ?
O21 Mg1 O12 96.19(8) . . ?
O21 Mg1 C11 126.19(10) . . ?
O21 Mg1 O32 93.97(9) . 7_556 ?
O32 Mg1 Mg2 73.12(6) 7_556 . ?
O32 Mg1 O1D 178.18(9) 7_556 . ?
O32 Mg1 O11 95.13(9) 7_556 . ?
O32 Mg1 O12 97.40(8) 7_556 . ?
O32 Mg1 C11 100.71(9) 7_556 . ?
Mg1 Mg2 Mg1 180.00(3) 7_556 . ?
O12 Mg2 Mg1 34.58(5) . . ?
O12 Mg2 Mg1 34.58(5) 7_556 7_556 ?
O12 Mg2 Mg1 145.42(5) . 7_556 ?
O12 Mg2 Mg1 145.42(5) 7_556 . ?
O12 Mg2 O12 180.0 . 7_556 ?
O22 Mg2 Mg1 66.91(6) . . ?
O22 Mg2 Mg1 66.91(6) 7_556 7_556 ?
O22 Mg2 Mg1 113.09(6) . 7_556 ?
O22 Mg2 Mg1 113.09(6) 7_556 . ?
O22 Mg2 O12 88.39(7) . 7_556 ?
O22 Mg2 O12 88.39(7) 7_556 . ?
O22 Mg2 O12 91.61(7) . . ?
O22 Mg2 O12 91.61(7) 7_556 7_556 ?
O22 Mg2 O22 180.0 . 7_556 ?
O31 Mg2 Mg1 69.00(6) 7_556 . ?
O31 Mg2 Mg1 69.01(6) . 7_556 ?
O31 Mg2 Mg1 111.00(6) . . ?
O31 Mg2 Mg1 111.00(6) 7_556 7_556 ?
O31 Mg2 O12 89.32(8) . . ?
O31 Mg2 O12 89.32(8) 7_556 7_556 ?
O31 Mg2 O12 90.68(8) . 7_556 ?
O31 Mg2 O12 90.68(8) 7_556 . ?
O31 Mg2 O22 87.51(9) . . ?
O31 Mg2 O22 87.51(9) 7_556 7_556 ?
O31 Mg2 O22 92.49(9) . 7_556 ?
O31 Mg2 O22 92.49(9) 7_556 . ?
O31 Mg2 O31 180.0 . 7_556 ?
C11D O1D Mg1 128.5(2) . . ?
O1D C11D H1 117.3 . . ?
O1D C11D N1D 125.4(3) . . ?
N1D C11D H1 117.3 . . ?
C11D N1D C12D 122.7(3) . . ?
C11D N1D C13D 119.5(3) . . ?
C13D N1D C12D 117.8(3) . . ?
N1D C12D H2A 109.5 . . ?
N1D C12D H2B 109.5 . . ?
N1D C12D H2C 109.5 . . ?
H2A C12D H2B 109.5 . . ?
H2A C12D H2C 109.5 . . ?
H2B C12D H2C 109.5 . . ?
N1D C13D H3A 109.5 . . ?
N1D C13D H3B 109.5 . . ?
N1D C13D H3C 109.5 . . ?
H3A C13D H3B 109.5 . . ?
H3A C13D H3C 109.5 . . ?
H3B C13D H3C 109.5 . . ?
C21D O2D Mg1 131.8(3) . . ?
C21A O2D Mg1 131.1(5) . . ?
O2D C21D H21D 117.3 . . ?
O2D C21D N2D 125.5(6) . . ?
N2D C21D H21D 117.3 . . ?
C21D N2D C22D 121.2(5) . . ?
C21D N2D C23D 120.4(5) . . ?
C22D N2D C23D 116.1(6) . . ?
N2D C22D H22A 109.5 . . ?
N2D C22D H22B 109.5 . . ?
N2D C22D H22C 109.5 . . ?
H22A C22D H22B 109.5 . . ?
H22A C22D H22C 109.5 . . ?
H22B C22D H22C 109.5 . . ?
N2D C23D H23A 109.5 . . ?
N2D C23D H23B 109.5 . . ?
N2D C23D H23C 109.5 . . ?
H23A C23D H23B 109.5 . . ?
H23A C23D H23C 109.5 . . ?
H23B C23D H23C 109.5 . . ?
O2D C21A H21A 115.2 . . ?
O2D C21A N2A 129.7(7) . . ?
N2A C21A H21A 115.2 . . ?
C21A N2A C22A 120.7(7) . . ?
C21A N2A C23A 117.4(7) . . ?
C22A N2A C23A 115.8(8) . . ?
N2A C22A H22D 109.5 . . ?
N2A C22A H22E 109.5 . . ?
N2A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N2A C23A H23G 109.5 . . ?
N2A C23A H23H 109.5 . . ?
N2A C23A H23I 109.5 . . ?
H23G C23A H23H 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C11 O11 Mg1 88.56(18) . . ?
Mg2 O12 Mg1 111.76(8) . . ?
C11 O12 Mg1 87.25(17) . . ?
C11 O12 Mg2 138.65(18) . . ?
O11 C11 Mg1 60.39(15) . . ?
O11 C11 C12 118.7(3) . . ?
O12 C11 Mg1 61.76(14) . . ?
O12 C11 O11 121.1(3) . . ?
O12 C11 C12 120.1(3) . . ?
C12 C11 Mg1 166.6(2) . . ?
C11 C12 S1 120.2(2) . . ?
C13 C12 C11 128.5(3) . . ?
C13 C12 S1 111.2(2) . . ?
C12 C13 H13 123.5 . . ?
C12 C13 C14 112.9(3) . . ?
C14 C13 H13 123.5 . . ?
C13 C14 H14 123.5 . . ?
C15 C14 C13 112.9(3) . . ?
C15 C14 H14 123.5 . . ?
C14 C15 C15 129.4(4) . 5_666 ?
C14 C15 S1 111.2(3) . . ?
C15 C15 S1 119.4(3) 5_666 . ?
C12 S1 C15 91.74(16) . . ?
C21 O21 Mg1 129.18(16) . . ?
C21 O22 Mg2 140.90(18) . . ?
O21 C21 C22 115.7(2) . . ?
O22 C21 O21 127.0(2) . . ?
O22 C21 C22 117.2(2) . . ?
C21 C22 S2 119.4(2) . . ?
C23 C22 C21 129.1(3) . . ?
C23 C22 S2 111.5(2) . . ?
C22 C23 H23 123.6 . . ?
C22 C23 C24 112.7(3) . . ?
C24 C23 H23 123.6 . . ?
C23 C24 H24 123.4 . . ?
C25 C24 C23 113.2(3) . . ?
C25 C24 H24 123.4 . . ?
C24 C25 C25 129.3(4) . 2_556 ?
C24 C25 S2 110.5(2) . . ?
C25 C25 S2 120.1(3) 2_556 . ?
C22 S2 C25 92.00(13) . . ?
C31 O31 Mg2 137.04(18) . . ?
C31 O32 Mg1 130.27(18) . 7_556 ?
O31 C31 O32 127.6(2) . . ?
O31 C31 C32 115.2(2) . . ?
O32 C31 C32 117.2(2) . . ?
C31 C32 S3 122.0(2) . . ?
C33 C32 C31 126.9(3) . . ?
C33 C32 S3 111.1(2) . . ?
C32 C33 H33 123.5 . . ?
C32 C33 C34 112.9(3) . . ?
C34 C33 H33 123.5 . . ?
C33 C34 H34 123.3 . . ?
C35 C34 C33 113.5(3) . . ?
C35 C34 H34 123.3 . . ?
C34 C35 C35 128.7(3) . 7_566 ?
C34 C35 S3 110.5(2) . . ?
C35 C35 S3 120.8(3) 7_566 . ?
C32 S3 C35 92.04(14) . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.078

