# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TM068b
_database_code_depnum_ccdc_archive 'CCDC 1510823'
_audit_update_record             
;
2016-10-20 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H66 Cl3 F6 Mg3 N O13 S2'
_chemical_formula_moiety         'C34 H66 Cl3 F6 Mg3 N O13 S2'
_chemical_formula_weight         1054.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
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                   27.799(3)
_cell_length_b                   19.3811(19)
_cell_length_c                   19.240(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.381(2)
_cell_angle_gamma                90.0000
_cell_volume                     10084.6(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12350
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4432.00
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  0.956

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            47863
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11570
_reflns_number_gt                8252
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2786
_refine_ls_wR_factor_gt          0.2550
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11570
_refine_ls_number_parameters     559
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1872P)²+7.3364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.78201(3) 0.58007(4) 0.27022(5) 0.0423(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77411(3) 0.32264(4) 0.27719(5) 0.0417(2) Uani 1 1 d . . . . .
Cl3 Cl 1.12601(3) -0.04109(4) 0.15607(5) 0.0446(2) Uani 1 1 d . . . . .
S1 S 0.97953(8) 0.32495(12) 0.06150(11) 0.1090(6) Uani 1 1 d . . . . .
S2 S 1.00568(5) 0.30037(7) -0.06825(8) 0.0774(4) Uani 1 1 d . . . . .
Mg1 Mg 0.78746(4) 0.45078(5) 0.27954(5) 0.0318(3) Uani 1 1 d . . . . .
Mg2 Mg 1.19947(4) 0.03005(5) 0.21110(5) 0.0316(3) Uani 1 1 d . . . . .
Mg3 Mg 0.80558(4) 0.87927(5) 0.28677(5) 0.0316(3) Uani 1 1 d . . . . .
F1 F 1.0092(3) 0.2592(3) 0.1799(3) 0.170(2) Uani 1 1 d . . . . .
F2 F 1.0482(3) 0.2347(4) 0.1015(4) 0.208(3) Uani 1 1 d . . . . .
F3 F 0.9755(3) 0.1955(3) 0.0886(4) 0.170(2) Uani 1 1 d . . . . .
F4 F 0.9953(2) 0.4349(2) -0.0769(3) 0.1370(17) Uani 1 1 d . . . . .
F5 F 1.0144(3) 0.3862(3) -0.1662(4) 0.180(3) Uani 1 1 d . . . . .
F6 F 0.94035(17) 0.3808(2) -0.1503(3) 0.1362(17) Uani 1 1 d . . . . .
O1 O 0.71477(8) 0.45571(10) 0.29132(11) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.74036(8) 0.45057(10) 0.17863(11) 0.0311(4) Uani 1 1 d . . . . .
O3 O 0.82750(10) 0.45022(12) 0.38622(13) 0.0472(6) Uani 1 1 d . . . . .
O4 O 0.85520(9) 0.44918(12) 0.25141(15) 0.0453(6) Uani 1 1 d . . . . .
O5 O 1.15761(9) 0.09900(12) 0.25449(14) 0.0456(6) Uani 1 1 d . . . . .
O6 O 1.19215(9) 0.09622(13) 0.12256(14) 0.0474(6) Uani 1 1 d . . . . .
O7 O 0.82207(10) 0.81098(12) 0.37271(13) 0.0439(6) Uani 1 1 d . . . . .
O8 O 0.84863(9) 0.81783(12) 0.23559(14) 0.0468(6) Uani 1 1 d . . . . .
O9 O 0.5132(4) 0.5219(7) 0.3821(13) 0.213(10) Uani 0.5 1 d . . P . .
O10 O 1.0157(3) 0.3759(3) 0.0800(3) 0.148(2) Uani 1 1 d . . . . .
O11 O 0.9331(2) 0.3336(4) 0.0807(4) 0.166(3) Uani 1 1 d . . . . .
O12 O 0.9925(2) 0.2483(2) -0.1202(3) 0.1045(14) Uani 1 1 d . . . . .
O13 O 1.05646(15) 0.3083(3) -0.0342(3) 0.1107(15) Uani 1 1 d . . . . .
N1 N 0.96796(16) 0.2994(3) -0.0192(3) 0.0916(15) Uani 1 1 d . . . . .
C1 C 0.69849(15) 0.45130(18) 0.35551(19) 0.0441(8) Uani 1 1 d . . . . .
H1A H 0.7117 0.4083 0.3807 0.053 Uiso 1 1 calc R U . . .
H1B H 0.6620 0.4481 0.3436 0.053 Uiso 1 1 calc R U . . .
C2 C 0.71397(17) 0.5117(2) 0.4054(2) 0.0559(10) Uani 1 1 d . . . . .
H2A H 0.7014 0.5051 0.4486 0.067 Uiso 1 1 calc R U . . .
H2B H 0.7501 0.5146 0.4186 0.067 Uiso 1 1 calc R U . . .
H2C H 0.7004 0.5544 0.3815 0.067 Uiso 1 1 calc R U . . .
C3 C 0.75132(15) 0.45320(18) 0.11024(18) 0.0427(8) Uani 1 1 d . . . . .
H3A H 0.7708 0.4954 0.1072 0.051 Uiso 1 1 calc R U . . .
H3B H 0.7200 0.4567 0.0735 0.051 Uiso 1 1 calc R U . . .
C4 C 0.77987(16) 0.3912(2) 0.0938(2) 0.0542(10) Uani 1 1 d . . . . .
H4A H 0.7862 0.3963 0.0460 0.065 Uiso 1 1 calc R U . . .
H4B H 0.8114 0.3880 0.1292 0.065 Uiso 1 1 calc R U . . .
H4C H 0.7605 0.3493 0.0955 0.065 Uiso 1 1 calc R U . . .
C5 C 0.83125(19) 0.3962(3) 0.4396(2) 0.0629(11) Uani 1 1 d . . . . .
H5A H 0.8528 0.3582 0.4305 0.076 Uiso 1 1 calc R U . . .
H5B H 0.7982 0.3773 0.4400 0.076 Uiso 1 1 calc R U . . .
C6 C 0.8536(2) 0.4317(3) 0.5091(2) 0.0790(15) Uani 1 1 d . . . . .
H6A H 0.8275 0.4503 0.5312 0.095 Uiso 1 1 calc R U . . .
H6B H 0.8744 0.3993 0.5431 0.095 Uiso 1 1 calc R U . . .
C7 C 0.8844(3) 0.4890(4) 0.4895(3) 0.106(2) Uani 1 1 d . . . . .
H7A H 0.8833 0.5302 0.5195 0.127 Uiso 1 1 calc R U . . .
H7B H 0.9192 0.4742 0.4958 0.127 Uiso 1 1 calc R U . . .
C8 C 0.8628(2) 0.5036(3) 0.4162(3) 0.0774(15) Uani 1 1 d . . . . .
H8A H 0.8890 0.5059 0.3892 0.093 Uiso 1 1 calc R U . . .
H8B H 0.8459 0.5489 0.4122 0.093 Uiso 1 1 calc R U . . .
C9 C 0.87739(16) 0.5005(2) 0.2130(3) 0.0605(11) Uani 1 1 d . . . . .
H9A H 0.8831 0.5442 0.2403 0.073 Uiso 1 1 calc R U . . .
H9B H 0.8555 0.5098 0.1656 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9249(2) 0.4707(3) 0.2053(4) 0.096(2) Uani 1 1 d . . . . .
H10A H 0.9239 0.4622 0.1542 0.115 Uiso 1 1 calc R U . . .
H10B H 0.9524 0.5031 0.2244 0.115 Uiso 1 1 calc R U . . .
C11 C 0.9321(3) 0.4094(6) 0.2429(6) 0.154(4) Uani 1 1 d . . . . .
H11A H 0.9625 0.4127 0.2816 0.185 Uiso 1 1 calc R U . . .
H11B H 0.9368 0.3715 0.2105 0.185 Uiso 1 1 calc R U . . .
C12 C 0.89031(16) 0.3934(3) 0.2735(3) 0.0755(14) Uani 1 1 d . . . . .
H12A H 0.8754 0.3486 0.2554 0.091 Uiso 1 1 calc R U . . .
H12B H 0.9008 0.3911 0.3262 0.091 Uiso 1 1 calc R U . . .
C13 C 1.1724(2) 0.1691(2) 0.2749(4) 0.0772(15) Uani 1 1 d . . . . .
H13A H 1.2004 0.1691 0.3175 0.093 Uiso 1 1 calc R U . . .
H13B H 1.1831 0.1928 0.2354 0.093 Uiso 1 1 calc R U . . .
C14 C 1.1306(3) 0.2037(3) 0.2906(5) 0.122(3) Uani 1 1 d . . . . .
H14A H 1.1412 0.2346 0.3323 0.146 Uiso 1 1 calc R U . . .
H14B H 1.1135 0.2317 0.2491 0.146 Uiso 1 1 calc R U . . .
C15 C 1.0990(3) 0.1513(4) 0.3055(6) 0.133(3) Uani 1 1 d . . . . .
H15A H 1.0639 0.1653 0.2886 0.160 Uiso 1 1 calc R U . . .
H15B H 1.1056 0.1427 0.3576 0.160 Uiso 1 1 calc R U . . .
C16 C 1.10908(17) 0.0885(3) 0.2675(3) 0.0683(12) Uani 1 1 d . . . . .
H16A H 1.1086 0.0470 0.2973 0.082 Uiso 1 1 calc R U . . .
H16B H 1.0841 0.0829 0.2220 0.082 Uiso 1 1 calc R U . . .
C17 C 1.1450(2) 0.1145(3) 0.0777(3) 0.0827(17) Uani 1 1 d . . . . .
H17A H 1.1211 0.1253 0.1071 0.099 Uiso 1 1 calc R U . . .
H17B H 1.1317 0.0758 0.0453 0.099 Uiso 1 1 calc R U . . .
C18 C 1.1528(3) 0.1745(5) 0.0367(6) 0.155(5) Uani 1 1 d . . . . .
H18A H 1.1388 0.1662 -0.0147 0.186 Uiso 1 1 calc R U . . .
H18B H 1.1359 0.2150 0.0515 0.186 Uiso 1 1 calc R U . . .
C19 C 1.2045(2) 0.1878(3) 0.0486(3) 0.0905(18) Uani 1 1 d . . . . .
H19A H 1.2119 0.2360 0.0644 0.109 Uiso 1 1 calc R U . . .
H19B H 1.2160 0.1802 0.0042 0.109 Uiso 1 1 calc R U . . .
C20 C 1.2285(2) 0.1405(3) 0.1033(4) 0.0854(17) Uani 1 1 d . . . . .
H20A H 1.2463 0.1665 0.1458 0.103 Uiso 1 1 calc R U . . .
H20B H 1.2529 0.1124 0.0857 0.103 Uiso 1 1 calc R U . . .
C21 C 0.85113(19) 0.8221(2) 0.4446(2) 0.0617(11) Uani 1 1 d . . . . .
H21A H 0.8438 0.8678 0.4627 0.074 Uiso 1 1 calc R U . . .
H21B H 0.8869 0.8194 0.4461 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8358(2) 0.7649(3) 0.4877(3) 0.0811(16) Uani 1 1 d . . . . .
H22A H 0.8629 0.7525 0.5290 0.097 Uiso 1 1 calc R U . . .
H22B H 0.8062 0.7780 0.5052 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8245(3) 0.7069(3) 0.4351(3) 0.110(3) Uani 1 1 d . . . . .
H23A H 0.8539 0.6770 0.4390 0.133 Uiso 1 1 calc R U . . .
H23B H 0.7969 0.6786 0.4440 0.133 Uiso 1 1 calc R U . . .
C24 C 0.8110(2) 0.7381(2) 0.3650(3) 0.0740(15) Uani 1 1 d . . . . .
H24A H 0.8299 0.7167 0.3329 0.089 Uiso 1 1 calc R U . . .
H24B H 0.7753 0.7312 0.3440 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8329(2) 0.7701(3) 0.1771(3) 0.0864(18) Uani 1 1 d . . . . .
H25A H 0.8259 0.7951 0.1309 0.104 Uiso 1 1 calc R U . . .
H25B H 0.8025 0.7457 0.1816 0.104 Uiso 1 1 calc R U . . .
C26 C 0.8730(3) 0.7213(4) 0.1804(5) 0.122(3) Uani 1 1 d . . . . .
H26A H 0.8670 0.6788 0.2058 0.147 Uiso 1 1 calc R U . . .
H26B H 0.8759 0.7087 0.1317 0.147 Uiso 1 1 calc R U . . .
C27 C 0.9174(3) 0.7554(4) 0.2188(4) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.9348 0.7772 0.1850 0.135 Uiso 1 1 calc R U . . .
H27B H 0.9400 0.7219 0.2487 0.135 Uiso 1 1 calc R U . . .
C28 C 0.90107(18) 0.8088(3) 0.2645(4) 0.0901(19) Uani 1 1 d . . . . .
H28A H 0.9075 0.7931 0.3147 0.108 Uiso 1 1 calc R U . . .
H28B H 0.9189 0.8527 0.2626 0.108 Uiso 1 1 calc R U . . .
C29 C 0.5095(5) 0.4442(13) 0.363(2) 0.48(3) Uani 1 1 d . . . . .
H29A H 0.4815 0.4226 0.3787 0.577 Uiso 1 1 calc R U . . .
H29B H 0.5046 0.4376 0.3108 0.577 Uiso 1 1 calc R U . . .
C30 C 0.5501(8) 0.4183(10) 0.3958(16) 0.334(16) Uani 1 1 d . . . . .
H30A H 0.5600 0.3829 0.3648 0.401 Uiso 1 1 calc R U . . .
H30B H 0.5448 0.3944 0.4389 0.401 Uiso 1 1 calc R U . . .
C31 C 0.5874(4) 0.4624(8) 0.4159(6) 0.154(4) Uani 1 1 d . . . . .
H31A H 0.6025 0.4754 0.3760 0.185 Uiso 1 1 calc R U . . .
H31B H 0.6132 0.4448 0.4565 0.185 Uiso 1 1 calc R U . . .
C32 C 0.5602(5) 0.5157(6) 0.4358(6) 0.157(4) Uani 1 1 d . . . . .
H32A H 0.5789 0.5595 0.4388 0.188 Uiso 1 1 calc R U . . .
H32B H 0.5537 0.5060 0.4833 0.188 Uiso 1 1 calc R U . . .
C33 C 1.0050(3) 0.2517(5) 0.1099(5) 0.116(3) Uani 1 1 d . . . . .
C34 C 0.9899(3) 0.3796(3) -0.1175(4) 0.102(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
Cl1 Mg2 2.5081(13) 3_455 ?
Cl1 Mg1 2.5142(12) . ?
Cl2 Mg1 2.5099(12) . ?
Cl2 Mg3 2.5231(13) 4_645 ?
Cl3 Mg2 2.4884(13) . ?
Cl3 Mg3 2.4980(13) 2_745 ?
S1 O10 1.396(6) . ?
S1 O11 1.432(6) . ?
S1 N1 1.589(5) . ?
S1 C33 1.754(10) . ?
S2 O12 1.408(5) . ?
S2 O13 1.420(4) . ?
S2 N1 1.565(5) . ?
S2 C34 1.803(7) . ?
Mg1 O2 2.075(2) . ?
Mg1 O4 2.077(3) . ?
Mg1 O1 2.087(2) . ?
Mg1 O3 2.096(3) . ?
Mg1 Mg2 2.9303(14) 3_455 ?
Mg1 Mg3 2.9513(15) 4_645 ?
Mg2 O5 2.070(3) . ?
Mg2 O1 2.082(2) 3_545 ?
Mg2 O2 2.094(2) 3_545 ?
Mg2 O6 2.104(3) . ?
Mg2 Cl1 2.5082(13) 3_545 ?
Mg2 Mg3 2.9264(15) 2_745 ?
Mg2 Mg1 2.9303(14) 3_545 ?
Mg3 O7 2.085(2) . ?
Mg3 O8 2.089(3) . ?
Mg3 O2 2.092(2) 4_655 ?
Mg3 O1 2.093(2) 4_655 ?
Mg3 Cl3 2.4981(13) 2_765 ?
Mg3 Cl2 2.5230(13) 4_655 ?
Mg3 Mg2 2.9264(15) 2_765 ?
Mg3 Mg1 2.9513(15) 4_655 ?
F1 C33 1.333(10) . ?
F2 C33 1.289(10) . ?
F3 C33 1.369(10) . ?
F4 C34 1.315(8) . ?
F5 C34 1.286(10) . ?
F6 C34 1.377(9) . ?
O1 C1 1.413(4) . ?
O1 Mg2 2.082(2) 3_455 ?
O1 Mg3 2.093(2) 4_645 ?
O2 C3 1.419(4) . ?
O2 Mg3 2.092(2) 4_645 ?
O2 Mg2 2.094(2) 3_455 ?
O3 C8 1.450(5) . ?
O3 C5 1.454(5) . ?
O4 C12 1.452(5) . ?
O4 C9 1.457(5) . ?
O5 C16 1.443(5) . ?
O5 C13 1.447(5) . ?
O6 C17 1.438(5) . ?
O6 C20 1.438(5) . ?
O7 C24 1.445(5) . ?
O7 C21 1.447(5) . ?
O8 C25 1.444(5) . ?
O8 C28 1.446(5) . ?
O9 C32 1.471(17) . ?
O9 C29 1.55(2) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.513(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.504(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.502(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.428(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.481(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.452(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.433(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.416(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.480(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.448(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.426(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.438(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.504(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.497(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.446(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.451(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.443(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.494(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.26(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.33(2) . ?
C30 C32 2.03(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.386(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
Mg2 Cl1 Mg1 71.39(4) 3_455 . ?
Mg1 Cl2 Mg3 71.80(4) . 4_645 ?
Mg2 Cl3 Mg3 71.87(4) . 2_745 ?
O10 S1 O11 119.4(4) . . ?
O10 S1 N1 116.1(4) . . ?
O11 S1 N1 107.3(3) . . ?
O10 S1 C33 105.0(4) . . ?
O11 S1 C33 103.6(5) . . ?
N1 S1 C33 103.4(4) . . ?
O12 S2 O13 118.2(3) . . ?
O12 S2 N1 108.6(3) . . ?
O13 S2 N1 117.1(3) . . ?
O12 S2 C34 104.3(3) . . ?
O13 S2 C34 104.2(3) . . ?
N1 S2 C34 102.2(4) . . ?
O2 Mg1 O4 99.79(10) . . ?
O2 Mg1 O1 71.62(9) . . ?
O4 Mg1 O1 171.21(11) . . ?
O2 Mg1 O3 173.23(11) . . ?
O4 Mg1 O3 86.96(12) . . ?
O1 Mg1 O3 101.65(11) . . ?
O2 Mg1 Cl2 85.56(7) . . ?
O4 Mg1 Cl2 96.88(8) . . ?
O1 Mg1 Cl2 84.52(7) . . ?
O3 Mg1 Cl2 93.17(8) . . ?
O2 Mg1 Cl1 85.45(7) . . ?
O4 Mg1 Cl1 92.26(8) . . ?
O1 Mg1 Cl1 85.31(6) . . ?
O3 Mg1 Cl1 94.85(8) . . ?
Cl2 Mg1 Cl1 168.14(5) . . ?
O2 Mg1 Mg2 45.61(6) . 3_455 ?
O4 Mg1 Mg2 127.14(8) . 3_455 ?
O1 Mg1 Mg2 45.27(6) . 3_455 ?
O3 Mg1 Mg2 129.91(9) . 3_455 ?
Cl2 Mg1 Mg2 113.97(5) . 3_455 ?
Cl1 Mg1 Mg2 54.21(3) . 3_455 ?
O2 Mg1 Mg3 45.14(6) . 4_645 ?
O4 Mg1 Mg3 129.58(9) . 4_645 ?
O1 Mg1 Mg3 45.16(6) . 4_645 ?
O3 Mg1 Mg3 129.38(9) . 4_645 ?
Cl2 Mg1 Mg3 54.31(3) . 4_645 ?
Cl1 Mg1 Mg3 113.88(4) . 4_645 ?
Mg2 Mg1 Mg3 59.67(3) 3_455 4_645 ?
O5 Mg2 O1 100.67(10) . 3_545 ?
O5 Mg2 O2 171.80(10) . 3_545 ?
O1 Mg2 O2 71.35(8) 3_545 3_545 ?
O5 Mg2 O6 88.57(11) . . ?
O1 Mg2 O6 170.67(11) 3_545 . ?
O2 Mg2 O6 99.45(10) 3_545 . ?
O5 Mg2 Cl3 92.68(8) . . ?
O1 Mg2 Cl3 86.49(7) 3_545 . ?
O2 Mg2 Cl3 85.07(7) 3_545 . ?
O6 Mg2 Cl3 94.42(8) . . ?
O5 Mg2 Cl1 96.22(8) . 3_545 ?
O1 Mg2 Cl1 85.57(7) 3_545 3_545 ?
O2 Mg2 Cl1 85.22(7) 3_545 3_545 ?
O6 Mg2 Cl1 92.21(8) . 3_545 ?
Cl3 Mg2 Cl1 169.03(5) . 3_545 ?
O5 Mg2 Mg3 127.28(8) . 2_745 ?
O1 Mg2 Mg3 45.64(6) 3_545 2_745 ?
O2 Mg2 Mg3 45.62(6) 3_545 2_745 ?
O6 Mg2 Mg3 128.60(9) . 2_745 ?
Cl3 Mg2 Mg3 54.22(3) . 2_745 ?
Cl1 Mg2 Mg3 114.92(4) 3_545 2_745 ?
O5 Mg2 Mg1 130.23(9) . 3_545 ?
O1 Mg2 Mg1 45.41(7) 3_545 3_545 ?
O2 Mg2 Mg1 45.09(6) 3_545 3_545 ?
O6 Mg2 Mg1 126.70(8) . 3_545 ?
Cl3 Mg2 Mg1 114.72(4) . 3_545 ?
Cl1 Mg2 Mg1 54.40(3) 3_545 3_545 ?
Mg3 Mg2 Mg1 60.52(3) 2_745 3_545 ?
O7 Mg3 O8 88.12(11) . . ?
O7 Mg3 O2 101.84(10) . 4_655 ?
O8 Mg3 O2 170.00(11) . 4_655 ?
O7 Mg3 O1 172.90(10) . 4_655 ?
O8 Mg3 O1 98.88(10) . 4_655 ?
O2 Mg3 O1 71.18(8) 4_655 4_655 ?
O7 Mg3 Cl3 92.17(8) . 2_765 ?
O8 Mg3 Cl3 95.68(9) . 2_765 ?
O2 Mg3 Cl3 84.86(7) 4_655 2_765 ?
O1 Mg3 Cl3 86.02(7) 4_655 2_765 ?
O7 Mg3 Cl2 96.76(8) . 4_655 ?
O8 Mg3 Cl2 93.22(8) . 4_655 ?
O2 Mg3 Cl2 84.88(7) 4_655 4_655 ?
O1 Mg3 Cl2 84.08(7) 4_655 4_655 ?
Cl3 Mg3 Cl2 167.59(5) 2_765 4_655 ?
O7 Mg3 Mg2 128.71(8) . 2_765 ?
O8 Mg3 Mg2 127.62(9) . 2_765 ?
O2 Mg3 Mg2 45.67(6) 4_655 2_765 ?
O1 Mg3 Mg2 45.35(6) 4_655 2_765 ?
Cl3 Mg3 Mg2 53.91(3) 2_765 2_765 ?
Cl2 Mg3 Mg2 113.69(4) 4_655 2_765 ?
O7 Mg3 Mg1 130.61(9) . 4_655 ?
O8 Mg3 Mg1 127.16(9) . 4_655 ?
O2 Mg3 Mg1 44.68(6) 4_655 4_655 ?
O1 Mg3 Mg1 45.00(6) 4_655 4_655 ?
Cl3 Mg3 Mg1 113.70(4) 2_765 4_655 ?
Cl2 Mg3 Mg1 53.89(3) 4_655 4_655 ?
Mg2 Mg3 Mg1 59.80(3) 2_765 4_655 ?
C1 O1 Mg2 129.64(19) . 3_455 ?
C1 O1 Mg1 127.3(2) . . ?
Mg2 O1 Mg1 89.32(9) 3_455 . ?
C1 O1 Mg3 119.78(19) . 4_645 ?
Mg2 O1 Mg3 89.01(9) 3_455 4_645 ?
Mg1 O1 Mg3 89.85(9) . 4_645 ?
C3 O2 Mg1 130.0(2) . . ?
C3 O2 Mg3 126.64(19) . 4_645 ?
Mg1 O2 Mg3 90.17(9) . 4_645 ?
C3 O2 Mg2 119.88(19) . 3_455 ?
Mg1 O2 Mg2 89.31(9) . 3_455 ?
Mg3 O2 Mg2 88.70(9) 4_645 3_455 ?
C8 O3 C5 107.5(3) . . ?
C8 O3 Mg1 122.9(3) . . ?
C5 O3 Mg1 129.1(2) . . ?
C12 O4 C9 108.7(3) . . ?
C12 O4 Mg1 121.6(3) . . ?
C9 O4 Mg1 129.6(2) . . ?
C16 O5 C13 107.7(3) . . ?
C16 O5 Mg2 127.9(2) . . ?
C13 O5 Mg2 124.3(3) . . ?
C17 O6 C20 107.2(3) . . ?
C17 O6 Mg2 122.7(2) . . ?
C20 O6 Mg2 129.0(3) . . ?
C24 O7 C21 107.6(3) . . ?
C24 O7 Mg3 122.4(2) . . ?
C21 O7 Mg3 129.4(2) . . ?
C25 O8 C28 108.6(3) . . ?
C25 O8 Mg3 129.0(3) . . ?
C28 O8 Mg3 121.7(3) . . ?
C32 O9 C29 95.0(13) . . ?
S2 N1 S1 125.0(3) . . ?
O1 C1 C2 114.0(3) . . ?
O1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 113.7(3) . . ?
O2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
O2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 104.3(4) . . ?
O3 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
O3 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C7 C6 C5 104.9(4) . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C5 C6 H6B 110.8 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 C6 105.1(5) . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7B 110.7 . . ?
C6 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 O3 110.1(5) . . ?
C7 C8 H8A 109.6 . . ?
O3 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
O3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
O4 C9 C10 106.1(4) . . ?
O4 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O4 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C9 107.8(5) . . ?
C11 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 C12 111.3(5) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O4 C12 C11 105.7(5) . . ?
O4 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O4 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 O5 107.7(5) . . ?
C14 C13 H13A 110.2 . . ?
O5 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O5 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C15 C14 C13 106.2(5) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 C16 107.0(5) . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O5 C16 C15 105.2(5) . . ?
O5 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
O5 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O6 C17 C18 107.1(5) . . ?
O6 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O6 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 109.3(5) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C20 106.4(5) . . ?
C18 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 O6 109.5(5) . . ?
C19 C20 H20A 109.8 . . ?
O6 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
O6 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O7 C21 C22 104.5(4) . . ?
O7 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
O7 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C21 102.8(4) . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 106.6(4) . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O7 C24 C23 108.0(4) . . ?
O7 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O7 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O8 C25 C26 107.0(5) . . ?
O8 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O8 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 C25 106.4(5) . . ?
C27 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 106.1(5) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O8 C28 C27 105.9(5) . . ?
O8 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O8 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 O9 105.4(15) . . ?
C30 C29 H29A 110.7 . . ?
O9 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
O9 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 116(2) . . ?
C29 C30 C32 81.3(13) . . ?
C31 C30 C32 42.6(7) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C32 C30 H30A 147.0 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C32 C30 H30B 98.7 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 97.0(12) . . ?
C30 C31 H31A 112.4 . . ?
C32 C31 H31A 112.4 . . ?
C30 C31 H31B 112.4 . . ?
C32 C31 H31B 112.4 . . ?
H31A C31 H31B 109.9 . . ?
C31 C32 O9 108.7(12) . . ?
C31 C32 C30 40.5(8) . . ?
O9 C32 C30 77.8(9) . . ?
C31 C32 H32A 110.0 . . ?
O9 C32 H32A 110.0 . . ?
C30 C32 H32A 147.3 . . ?
C31 C32 H32B 110.0 . . ?
O9 C32 H32B 110.0 . . ?
C30 C32 H32B 97.7 . . ?
H32A C32 H32B 108.3 . . ?
F2 C33 F1 106.8(9) . . ?
F2 C33 F3 105.7(8) . . ?
F1 C33 F3 107.0(7) . . ?
F2 C33 S1 114.5(6) . . ?
F1 C33 S1 112.2(6) . . ?
F3 C33 S1 110.2(7) . . ?
F5 C34 F4 110.2(7) . . ?
F5 C34 F6 107.8(7) . . ?
F4 C34 F6 102.8(6) . . ?
F5 C34 S2 111.2(6) . . ?
F4 C34 S2 113.7(6) . . ?
F6 C34 S2 110.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 S2 N1 S1 153.3(4) . . . . ?
O13 S2 N1 S1 16.3(6) . . . . ?
C34 S2 N1 S1 -96.9(5) . . . . ?
O10 S1 N1 S2 27.8(6) . . . . ?
O11 S1 N1 S2 164.3(5) . . . . ?
C33 S1 N1 S2 -86.6(5) . . . . ?
Mg2 O1 C1 C2 -60.7(4) 3_455 . . . ?
Mg1 O1 C1 C2 67.1(4) . . . . ?
Mg3 O1 C1 C2 -177.3(2) 4_645 . . . ?
Mg1 O2 C3 C4 63.9(4) . . . . ?
Mg3 O2 C3 C4 -65.2(4) 4_645 . . . ?
Mg2 O2 C3 C4 -178.4(2) 3_455 . . . ?
C8 O3 C5 C6 22.1(5) . . . . ?
Mg1 O3 C5 C6 -165.8(3) . . . . ?
O3 C5 C6 C7 -28.7(6) . . . . ?
C5 C6 C7 C8 24.7(7) . . . . ?
C6 C7 C8 O3 -11.4(8) . . . . ?
C5 O3 C8 C7 -6.9(7) . . . . ?
Mg1 O3 C8 C7 -179.6(5) . . . . ?
C12 O4 C9 C10 6.2(6) . . . . ?
Mg1 O4 C9 C10 -177.5(4) . . . . ?
O4 C9 C10 C11 -5.6(9) . . . . ?
C9 C10 C11 C12 2.9(11) . . . . ?
C9 O4 C12 C11 -4.5(7) . . . . ?
Mg1 O4 C12 C11 178.8(6) . . . . ?
C10 C11 C12 O4 0.9(11) . . . . ?
C16 O5 C13 C14 -8.0(7) . . . . ?
Mg2 O5 C13 C14 170.0(5) . . . . ?
O5 C13 C14 C15 21.1(10) . . . . ?
C13 C14 C15 C16 -25.9(11) . . . . ?
C13 O5 C16 C15 -7.7(6) . . . . ?
Mg2 O5 C16 C15 174.5(5) . . . . ?
C14 C15 C16 O5 20.8(9) . . . . ?
C20 O6 C17 C18 -5.7(8) . . . . ?
Mg2 O6 C17 C18 163.7(6) . . . . ?
O6 C17 C18 C19 7.6(11) . . . . ?
C17 C18 C19 C20 -6.3(11) . . . . ?
C18 C19 C20 O6 2.8(9) . . . . ?
C17 O6 C20 C19 1.9(7) . . . . ?
Mg2 O6 C20 C19 -166.6(4) . . . . ?
C24 O7 C21 C22 -27.4(5) . . . . ?
Mg3 O7 C21 C22 161.2(3) . . . . ?
O7 C21 C22 C23 32.4(6) . . . . ?
C21 C22 C23 C24 -25.9(8) . . . . ?
C21 O7 C24 C23 11.1(7) . . . . ?
Mg3 O7 C24 C23 -176.8(5) . . . . ?
C22 C23 C24 O7 9.9(8) . . . . ?
C28 O8 C25 C26 12.7(7) . . . . ?
Mg3 O8 C25 C26 -157.0(5) . . . . ?
O8 C25 C26 C27 -23.4(9) . . . . ?
C25 C26 C27 C28 24.7(10) . . . . ?
C25 O8 C28 C27 2.5(7) . . . . ?
Mg3 O8 C28 C27 173.1(5) . . . . ?
C26 C27 C28 O8 -16.9(9) . . . . ?
C32 O9 C29 C30 -7(3) . . . . ?
O9 C29 C30 C31 -20(4) . . . . ?
O9 C29 C30 C32 5(2) . . . . ?
C29 C30 C31 C32 39(3) . . . . ?
C30 C31 C32 O9 -42(2) . . . . ?
C29 O9 C32 C31 31(2) . . . . ?
C29 O9 C32 C30 4.5(19) . . . . ?
O10 S1 C33 F2 -52.9(9) . . . . ?
O11 S1 C33 F2 -178.9(8) . . . . ?
N1 S1 C33 F2 69.3(8) . . . . ?
O10 S1 C33 F1 69.0(8) . . . . ?
O11 S1 C33 F1 -57.0(7) . . . . ?
N1 S1 C33 F1 -168.8(6) . . . . ?
O10 S1 C33 F3 -171.8(6) . . . . ?
O11 S1 C33 F3 62.2(7) . . . . ?
N1 S1 C33 F3 -49.7(6) . . . . ?
O12 S2 C34 F5 -60.8(7) . . . . ?
O13 S2 C34 F5 63.7(7) . . . . ?
N1 S2 C34 F5 -173.9(6) . . . . ?
O12 S2 C34 F4 174.0(6) . . . . ?
O13 S2 C34 F4 -61.4(7) . . . . ?
N1 S2 C34 F4 61.0(7) . . . . ?
O12 S2 C34 F6 58.9(7) . . . . ?
O13 S2 C34 F6 -176.5(5) . . . . ?
N1 S2 C34 F6 -54.1(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
_chemical_properties_physical    ', Moisture-sensitive,Hygroscopic'
