# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 1909298'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;University of Georgia - Athens
United States of America
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H118 Mg N8 O S6'
_chemical_formula_weight         1424.49

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.5228(12)
_cell_length_b                   16.6577(13)
_cell_length_c                   18.4634(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.673(2)
_cell_angle_gamma                90
_cell_volume                     4461.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9279
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.44

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.204
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8053
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8053
_reflns_number_gt                5798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin. A little bit twinning feature 
 was detected by Platon program and the reflections were indexed 
 in two domains. The generated HKLF 5 format file was used for 
 structure refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+5.9344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8053
_refine_ls_number_parameters     569
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2429
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.086
_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
S1 S 0.18074(8) 0.30961(7) 0.46827(6) 0.0669(4) Uani 1 1 d . . . . .
S2 S 0.42349(10) 0.08679(9) 0.58609(6) 0.0824(5) Uani 1 1 d . . . . .
S3 S 0.42036(11) 0.07083(9) 0.39678(6) 0.0895(5) Uani 1 1 d . . . . .
Mg1 Mg 0.53149(19) 0.02482(17) 0.49952(15) 0.0582(7) Uani 0.5 1 d D . P . .
N1 N 0.2984(2) 0.20362(19) 0.53744(16) 0.0497(8) Uani 1 1 d . . . . .
N2 N 0.2973(2) 0.19378(19) 0.42177(16) 0.0515(8) Uani 1 1 d . . . . .
C1 C 0.2598(3) 0.2352(2) 0.4758(2) 0.0485(9) Uani 1 1 d . . . . .
C2 C 0.3609(3) 0.1421(3) 0.5221(2) 0.0551(10) Uani 1 1 d . . . . .
C3 C 0.3597(3) 0.1358(3) 0.4497(2) 0.0564(10) Uani 1 1 d . . . . .
C4 C 0.2794(3) 0.2060(3) 0.3456(2) 0.0591(11) Uani 1 1 d . . . . .
C5 C 0.2096(4) 0.1602(3) 0.3108(3) 0.0793(15) Uani 1 1 d D . . . .
C6 C 0.2004(6) 0.1686(5) 0.2350(4) 0.116(3) Uani 1 1 d . . . . .
H6 H 0.1558 0.1395 0.2084 0.140 Uiso 1 1 calc R U . . .
C7 C 0.2572(7) 0.2195(6) 0.2007(4) 0.131(3) Uani 1 1 d . . . . .
H7 H 0.2502 0.2240 0.1505 0.157 Uiso 1 1 calc R U . . .
C8 C 0.3230(5) 0.2640(5) 0.2355(3) 0.107(2) Uani 1 1 d . . . . .
H8 H 0.3599 0.2981 0.2095 0.129 Uiso 1 1 calc R U . . .
C9 C 0.3357(4) 0.2586(3) 0.3104(3) 0.0780(15) Uani 1 1 d D . . . .
C10 C 0.4116(10) 0.3022(11) 0.3484(14) 0.086(7) Uani 0.48(4) 1 d D U P A 1
H10 H 0.4266 0.2743 0.3942 0.104 Uiso 0.48(4) 1 calc R U P A 1
C11 C 0.4999(18) 0.309(2) 0.307(2) 0.155(10) Uani 0.48(4) 1 d D U P A 1
H11A H 0.5456 0.3378 0.3353 0.232 Uiso 0.48(4) 1 calc R U P A 1
H11B H 0.5226 0.2559 0.2969 0.232 Uiso 0.48(4) 1 calc R U P A 1
H11C H 0.4870 0.3364 0.2618 0.232 Uiso 0.48(4) 1 calc R U P A 1
C12 C 0.3791(16) 0.3862(13) 0.3661(15) 0.110(7) Uani 0.48(4) 1 d D U P A 1
H12A H 0.4283 0.4151 0.3909 0.164 Uiso 0.48(4) 1 calc R U P A 1
H12B H 0.3610 0.4138 0.3220 0.164 Uiso 0.48(4) 1 calc R U P A 1
H12C H 0.3274 0.3829 0.3966 0.164 Uiso 0.48(4) 1 calc R U P A 1
C10' C 0.4060(11) 0.3075(12) 0.3504(13) 0.101(7) Uani 0.52(4) 1 d D U P A 2
H10' H 0.3924 0.3051 0.4018 0.121 Uiso 0.52(4) 1 calc R U P A 2
C11' C 0.5035(14) 0.2738(15) 0.343(2) 0.150(8) Uani 0.52(4) 1 d D U P A 2
H11D H 0.5471 0.3071 0.3699 0.225 Uiso 0.52(4) 1 calc R U P A 2
H11E H 0.5064 0.2202 0.3624 0.225 Uiso 0.52(4) 1 calc R U P A 2
H11F H 0.5181 0.2729 0.2931 0.225 Uiso 0.52(4) 1 calc R U P A 2
C12' C 0.405(2) 0.3960(12) 0.328(2) 0.162(9) Uani 0.52(4) 1 d D U P A 2
H12D H 0.4516 0.4244 0.3562 0.243 Uiso 0.52(4) 1 calc R U P A 2
H12E H 0.4157 0.4005 0.2778 0.243 Uiso 0.52(4) 1 calc R U P A 2
H12F H 0.3454 0.4186 0.3375 0.243 Uiso 0.52(4) 1 calc R U P A 2
C13 C 0.147(2) 0.1084(15) 0.353(3) 0.106(11) Uani 0.27(3) 1 d D U P B 1
H13 H 0.1500 0.1302 0.4023 0.127 Uiso 0.27(3) 1 calc R U P B 1
C14 C 0.047(3) 0.114(3) 0.326(3) 0.136(14) Uani 0.27(3) 1 d D U P B 1
H14A H 0.0105 0.0799 0.3552 0.203 Uiso 0.27(3) 1 calc R U P B 1
H14B H 0.0267 0.1687 0.3307 0.203 Uiso 0.27(3) 1 calc R U P B 1
H14C H 0.0414 0.0978 0.2766 0.203 Uiso 0.27(3) 1 calc R U P B 1
C15 C 0.177(3) 0.0192(17) 0.361(3) 0.140(13) Uani 0.27(3) 1 d D U P B 1
H15A H 0.1330 -0.0092 0.3884 0.210 Uiso 0.27(3) 1 calc R U P B 1
H15B H 0.1792 -0.0046 0.3134 0.210 Uiso 0.27(3) 1 calc R U P B 1
H15C H 0.2367 0.0161 0.3850 0.210 Uiso 0.27(3) 1 calc R U P B 1
C13' C 0.1488(9) 0.1044(7) 0.3504(9) 0.102(4) Uani 0.73(3) 1 d D U P B 2
H13' H 0.1768 0.0962 0.3992 0.122 Uiso 0.73(3) 1 calc R U P B 2
C14' C 0.0534(12) 0.1386(11) 0.3584(14) 0.137(6) Uani 0.73(3) 1 d D U P B 2
H14D H 0.0168 0.1011 0.3840 0.205 Uiso 0.73(3) 1 calc R U P B 2
H14E H 0.0579 0.1881 0.3850 0.205 Uiso 0.73(3) 1 calc R U P B 2
H14F H 0.0250 0.1485 0.3112 0.205 Uiso 0.73(3) 1 calc R U P B 2
C15' C 0.1434(14) 0.0204(8) 0.3114(15) 0.172(8) Uani 0.73(3) 1 d D U P B 2
H15D H 0.1043 -0.0148 0.3373 0.257 Uiso 0.73(3) 1 calc R U P B 2
H15E H 0.1186 0.0271 0.2627 0.257 Uiso 0.73(3) 1 calc R U P B 2
H15F H 0.2041 -0.0024 0.3105 0.257 Uiso 0.73(3) 1 calc R U P B 2
C16 C 0.2778(3) 0.2259(3) 0.6105(2) 0.0623(11) Uani 1 1 d . . . . .
C17 C 0.2216(4) 0.1753(4) 0.6487(3) 0.0824(16) Uani 1 1 d . . . . .
C18 C 0.2091(5) 0.1955(6) 0.7201(4) 0.121(3) Uani 1 1 d . . . . .
H18 H 0.1727 0.1625 0.7477 0.146 Uiso 1 1 calc R U . . .
C19 C 0.2478(7) 0.2616(8) 0.7512(4) 0.148(4) Uani 1 1 d . . . . .
H19 H 0.2370 0.2737 0.7992 0.177 Uiso 1 1 calc R U . . .
C20 C 0.3019(5) 0.3101(5) 0.7133(4) 0.112(2) Uani 1 1 d . . . . .
H20 H 0.3282 0.3551 0.7357 0.134 Uiso 1 1 calc R U . . .
C21 C 0.3192(4) 0.2942(3) 0.6408(3) 0.0791(15) Uani 1 1 d . . . . .
C22 C 0.3813(5) 0.3460(4) 0.5981(3) 0.0999(19) Uani 1 1 d . . . . .
H22 H 0.3592 0.3430 0.5473 0.120 Uiso 1 1 calc R U . . .
C23 C 0.4795(5) 0.3155(6) 0.6020(6) 0.167(4) Uani 1 1 d . . . . .
H23A H 0.5172 0.3500 0.5742 0.250 Uiso 1 1 calc R U . . .
H23B H 0.5025 0.3151 0.6516 0.250 Uiso 1 1 calc R U . . .
H23C H 0.4811 0.2620 0.5828 0.250 Uiso 1 1 calc R U . . .
C24 C 0.3802(8) 0.4341(5) 0.6199(5) 0.175(4) Uani 1 1 d . . . . .
H24A H 0.4213 0.4637 0.5906 0.262 Uiso 1 1 calc R U . . .
H24B H 0.3188 0.4549 0.6127 0.262 Uiso 1 1 calc R U . . .
H24C H 0.3998 0.4391 0.6701 0.262 Uiso 1 1 calc R U . . .
C25 C 0.1761(4) 0.1025(4) 0.6150(4) 0.103(2) Uani 1 1 d . . . . .
H25 H 0.2140 0.0858 0.5751 0.123 Uiso 1 1 calc R U . . .
C26 C 0.0802(5) 0.1218(5) 0.5817(5) 0.133(3) Uani 1 1 d . . . . .
H26A H 0.0533 0.0740 0.5608 0.200 Uiso 1 1 calc R U . . .
H26B H 0.0419 0.1416 0.6187 0.200 Uiso 1 1 calc R U . . .
H26C H 0.0853 0.1619 0.5447 0.200 Uiso 1 1 calc R U . . .
C27 C 0.1730(7) 0.0317(6) 0.6670(6) 0.192(5) Uani 1 1 d . . . . .
H27A H 0.1433 -0.0130 0.6428 0.287 Uiso 1 1 calc R U . . .
H27B H 0.2346 0.0169 0.6826 0.287 Uiso 1 1 calc R U . . .
H27C H 0.1390 0.0465 0.7083 0.287 Uiso 1 1 calc R U . . .
O1 O 0.6452(14) 0.1029(14) 0.4870(18) 0.070(6) Uani 0.223(11) 1 d D U P C 1
C28 C 0.6431(18) 0.1827(15) 0.5054(17) 0.106(6) Uani 0.223(11) 1 d D U P C 1
H28A H 0.6503 0.1887 0.5576 0.127 Uiso 0.223(11) 1 calc R U P C 1
H28B H 0.5847 0.2062 0.4892 0.127 Uiso 0.223(11) 1 calc R U P C 1
C29 C 0.720(2) 0.2230(14) 0.4701(18) 0.105(7) Uani 0.223(11) 1 d D U P C 1
H29A H 0.7453 0.2662 0.4999 0.126 Uiso 0.223(11) 1 calc R U P C 1
H29B H 0.6998 0.2443 0.4230 0.126 Uiso 0.223(11) 1 calc R U P C 1
C30 C 0.7842(19) 0.1595(17) 0.463(2) 0.114(7) Uani 0.223(11) 1 d D U P C 1
H30A H 0.8407 0.1704 0.4917 0.137 Uiso 0.223(11) 1 calc R U P C 1
H30B H 0.7988 0.1515 0.4131 0.137 Uiso 0.223(11) 1 calc R U P C 1
C31 C 0.7368(17) 0.0896(14) 0.491(2) 0.105(6) Uani 0.223(11) 1 d D U P C 1
H31A H 0.7513 0.0424 0.4635 0.126 Uiso 0.223(11) 1 calc R U P C 1
H31B H 0.7570 0.0803 0.5416 0.126 Uiso 0.223(11) 1 calc R U P C 1
O1' O 0.6444(12) 0.1084(11) 0.5055(16) 0.073(6) Uani 0.277(11) 1 d D U P C 2
C28' C 0.6586(18) 0.1745(16) 0.4659(15) 0.117(6) Uani 0.277(11) 1 d D U P C 2
H28C H 0.6062 0.2102 0.4692 0.141 Uiso 0.277(11) 1 calc R U P C 2
H28D H 0.6629 0.1592 0.4154 0.141 Uiso 0.277(11) 1 calc R U P C 2
C29' C 0.7425(19) 0.2173(14) 0.4897(19) 0.123(7) Uani 0.277(11) 1 d D U P C 2
H29C H 0.7714 0.2439 0.4499 0.147 Uiso 0.277(11) 1 calc R U P C 2
H29D H 0.7317 0.2557 0.5279 0.147 Uiso 0.277(11) 1 calc R U P C 2
C30' C 0.7926(16) 0.1506(16) 0.5150(18) 0.122(7) Uani 0.277(11) 1 d D U P C 2
H30C H 0.8298 0.1645 0.5583 0.147 Uiso 0.277(11) 1 calc R U P C 2
H30D H 0.8333 0.1319 0.4784 0.147 Uiso 0.277(11) 1 calc R U P C 2
C31' C 0.7271(16) 0.0892(15) 0.5313(18) 0.120(7) Uani 0.277(11) 1 d D U P C 2
H31C H 0.7457 0.0387 0.5102 0.144 Uiso 0.277(11) 1 calc R U P C 2
H31D H 0.7261 0.0821 0.5834 0.144 Uiso 0.277(11) 1 calc R U P C 2
N3 N 0.1057(3) 0.5523(3) 0.4029(2) 0.0804(12) Uani 1 1 d . . . . .
N4 N 0.0475(3) 0.4827(2) 0.3139(2) 0.0719(11) Uani 1 1 d . . . . .
C32 C 0.1118(4) 0.4842(3) 0.3668(3) 0.0753(13) Uani 1 1 d D . . . .
H32 H 0.149(3) 0.438(2) 0.377(3) 0.11(2) Uiso 1 1 d D . . . .
C33 C 0.0334(4) 0.5957(3) 0.3708(4) 0.0941(19) Uani 1 1 d . . . . .
C34 C -0.0044(4) 0.5521(3) 0.3146(3) 0.0845(16) Uani 1 1 d . . . . .
C35 C 0.0313(4) 0.4167(4) 0.2622(3) 0.0851(16) Uani 1 1 d . . . . .
H35 H 0.0024 0.4395 0.2178 0.102 Uiso 1 1 calc R U . . .
C36 C 0.1188(4) 0.3789(4) 0.2429(3) 0.106(2) Uani 1 1 d . . . . .
H36A H 0.1588 0.4189 0.2242 0.159 Uiso 1 1 calc R U . . .
H36B H 0.1478 0.3547 0.2852 0.159 Uiso 1 1 calc R U . . .
H36C H 0.1064 0.3384 0.2067 0.159 Uiso 1 1 calc R U . . .
C37 C -0.0339(6) 0.3588(5) 0.2914(4) 0.142(3) Uani 1 1 d . . . . .
H37A H -0.0442 0.3158 0.2574 0.214 Uiso 1 1 calc R U . . .
H37B H -0.0087 0.3376 0.3365 0.214 Uiso 1 1 calc R U . . .
H37C H -0.0912 0.3853 0.2994 0.214 Uiso 1 1 calc R U . . .
C38 C -0.0814(5) 0.5696(5) 0.2635(4) 0.133(3) Uani 1 1 d . . . . .
H38A H -0.1096 0.6194 0.2766 0.200 Uiso 1 1 calc R U . . .
H38B H -0.1260 0.5272 0.2649 0.200 Uiso 1 1 calc R U . . .
H38C H -0.0594 0.5739 0.2155 0.200 Uiso 1 1 calc R U . . .
C39 C 0.0069(6) 0.6788(4) 0.3970(5) 0.144(3) Uani 1 1 d . . . . .
H39A H 0.0532 0.7169 0.3845 0.216 Uiso 1 1 calc R U . . .
H39B H 0.0021 0.6779 0.4487 0.216 Uiso 1 1 calc R U . . .
H39C H -0.0513 0.6941 0.3744 0.216 Uiso 1 1 calc R U . . .
C40 C 0.1631(6) 0.5768(4) 0.4652(4) 0.111(2) Uani 1 1 d . . . . .
H40 H 0.1625 0.6356 0.4668 0.133 Uiso 1 1 calc R U . . .
C41 C 0.2617(6) 0.5507(5) 0.4595(4) 0.123(2) Uani 1 1 d . . . . .
H41A H 0.2972 0.5680 0.5017 0.185 Uiso 1 1 calc R U . . .
H41B H 0.2643 0.4932 0.4560 0.185 Uiso 1 1 calc R U . . .
H41C H 0.2865 0.5741 0.4170 0.185 Uiso 1 1 calc R U . . .
C42 C 0.1232(7) 0.5470(6) 0.5337(4) 0.171(4) Uani 1 1 d . . . . .
H42A H 0.1619 0.5635 0.5746 0.256 Uiso 1 1 calc R U . . .
H42B H 0.0626 0.5689 0.5379 0.256 Uiso 1 1 calc R U . . .
H42C H 0.1197 0.4894 0.5326 0.256 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
S1 C1 1.690(4) . ?
S2 C2 1.723(4) . ?
S2 Mg1 2.513(3) . ?
S2 Mg1 2.545(3) 3_656 ?
S3 C3 1.727(4) . ?
S3 Mg1 2.550(3) . ?
S3 Mg1 2.563(3) 3_656 ?
Mg1 O1 2.123(13) . ?
Mg1 O1' 2.149(12) . ?
Mg1 S2 2.545(3) 3_656 ?
Mg1 S3 2.563(3) 3_656 ?
N1 C1 1.352(5) . ?
N1 C2 1.406(5) . ?
N1 C16 1.445(5) . ?
N2 C1 1.348(5) . ?
N2 C3 1.406(5) . ?
N2 C4 1.433(5) . ?
C2 C3 1.341(5) . ?
C4 C9 1.382(7) . ?
C4 C5 1.400(7) . ?
C5 C6 1.408(8) . ?
C5 C13' 1.496(10) . ?
C5 C13 1.493(18) . ?
C6 C7 1.360(11) . ?
C7 C8 1.349(11) . ?
C8 C9 1.389(8) . ?
C9 C10 1.470(13) . ?
C9 C10' 1.477(13) . ?
C10 C11 1.529(14) . ?
C10 C12 1.518(15) . ?
C10' C11' 1.535(15) . ?
C10' C12' 1.528(17) . ?
C13 C15 1.551(14) . ?
C13 C14 1.51(2) . ?
C13' C14' 1.512(13) . ?
C13' C15' 1.574(14) . ?
C16 C21 1.391(7) . ?
C16 C17 1.389(7) . ?
C17 C25 1.501(9) . ?
C17 C18 1.381(9) . ?
C18 C19 1.353(13) . ?
C19 C20 1.345(12) . ?
C20 C21 1.399(8) . ?
C21 C22 1.498(9) . ?
C22 C23 1.512(10) . ?
C22 C24 1.521(9) . ?
C25 C26 1.531(9) . ?
C25 C27 1.522(9) . ?
O1 C31 1.347(14) . ?
O1 C28 1.372(16) . ?
C28 C29 1.477(16) . ?
C29 C30 1.423(16) . ?
C30 C31 1.460(16) . ?
O1' C28' 1.34(2) . ?
O1' C31' 1.311(18) . ?
C28' C29' 1.46(2) . ?
C29' C30' 1.40(2) . ?
C30' C31' 1.44(2) . ?
N3 C32 1.321(6) . ?
N3 C33 1.384(7) . ?
N3 C40 1.447(8) . ?
N4 C32 1.320(6) . ?
N4 C34 1.380(6) . ?
N4 C35 1.467(7) . ?
C32 H32 0.95(2) . ?
C33 C34 1.360(9) . ?
C33 C39 1.523(8) . ?
C34 C38 1.459(9) . ?
C35 C37 1.472(9) . ?
C35 C36 1.476(7) . ?
C40 C41 1.505(10) . ?
C40 C42 1.501(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
C2 S2 Mg1 96.24(15) . . ?
C2 S2 Mg1 96.19(15) . 3_656 ?
C3 S3 Mg1 95.13(15) . . ?
C3 S3 Mg1 95.48(15) . 3_656 ?
O1 Mg1 S2 109.2(8) . . ?
O1' Mg1 S2 101.4(7) . . ?
O1 Mg1 S3 101.7(9) . . ?
O1' Mg1 S3 107.4(7) . . ?
S2 Mg1 S3 87.57(9) . . ?
O1 Mg1 S2 99.0(8) . 3_656 ?
O1' Mg1 S2 106.7(7) . 3_656 ?
S2 Mg1 S2 151.77(13) . 3_656 ?
S3 Mg1 S2 85.96(9) . 3_656 ?
O1 Mg1 S3 106.0(9) . 3_656 ?
O1' Mg1 S3 100.6(7) . 3_656 ?
S2 Mg1 S3 86.37(9) . 3_656 ?
S3 Mg1 S3 152.07(13) . 3_656 ?
S2 Mg1 S3 86.61(9) 3_656 3_656 ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C16 126.2(3) . . ?
C2 N1 C16 122.6(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C4 126.3(3) . . ?
C3 N2 C4 122.8(3) . . ?
N2 C1 N1 104.9(3) . . ?
N2 C1 S1 127.6(3) . . ?
N1 C1 S1 127.4(3) . . ?
C3 C2 N1 106.2(3) . . ?
C3 C2 S2 128.6(3) . . ?
N1 C2 S2 125.2(3) . . ?
C2 C3 N2 106.9(3) . . ?
C2 C3 S3 129.0(3) . . ?
N2 C3 S3 124.1(3) . . ?
C9 C4 N2 117.9(4) . . ?
C9 C4 C5 124.2(4) . . ?
N2 C4 C5 117.8(4) . . ?
C4 C5 C6 115.8(6) . . ?
C4 C5 C13' 123.1(8) . . ?
C6 C5 C13' 121.1(9) . . ?
C4 C5 C13 121(2) . . ?
C6 C5 C13 123(2) . . ?
C7 C6 C5 119.5(7) . . ?
C6 C7 C8 123.6(6) . . ?
C7 C8 C9 119.8(7) . . ?
C4 C9 C8 117.1(6) . . ?
C4 C9 C10 122.4(11) . . ?
C8 C9 C10 120.3(12) . . ?
C4 C9 C10' 121.7(10) . . ?
C8 C9 C10' 121.2(11) . . ?
C9 C10 C11 115.0(19) . . ?
C9 C10 C12 108.9(14) . . ?
C11 C10 C12 108.6(15) . . ?
C9 C10' C11' 111.9(15) . . ?
C9 C10' C12' 113.5(18) . . ?
C11' C10' C12' 109.4(14) . . ?
C5 C13 C15 115(2) . . ?
C5 C13 C14 113(4) . . ?
C15 C13 C14 110(2) . . ?
C5 C13' C14' 112.2(13) . . ?
C5 C13' C15' 110.3(12) . . ?
C14' C13' C15' 110.7(11) . . ?
C21 C16 C17 123.2(5) . . ?
C21 C16 N1 118.7(4) . . ?
C17 C16 N1 118.0(4) . . ?
C16 C17 C25 122.6(5) . . ?
C16 C17 C18 116.3(7) . . ?
C25 C17 C18 121.1(6) . . ?
C19 C18 C17 122.2(8) . . ?
C20 C19 C18 120.6(7) . . ?
C19 C20 C21 121.4(8) . . ?
C16 C21 C20 116.4(6) . . ?
C16 C21 C22 121.3(4) . . ?
C20 C21 C22 122.3(6) . . ?
C21 C22 C23 111.8(6) . . ?
C21 C22 C24 113.7(7) . . ?
C23 C22 C24 109.5(7) . . ?
C17 C25 C26 111.8(5) . . ?
C17 C25 C27 113.0(7) . . ?
C26 C25 C27 111.2(7) . . ?
C31 O1 C28 100.2(15) . . ?
C31 O1 Mg1 131.6(17) . . ?
C28 O1 Mg1 122.7(18) . . ?
O1 C28 C29 107.8(16) . . ?
C28 C29 C30 102.3(13) . . ?
C29 C30 C31 103.8(13) . . ?
O1 C31 C30 109.1(15) . . ?
C28' O1' C31' 103.6(14) . . ?
C28' O1' Mg1 129.7(18) . . ?
C31' O1' Mg1 123.0(15) . . ?
O1' C28' C29' 112.6(18) . . ?
C30' C29' C28' 97.3(16) . . ?
C29' C30' C31' 107.2(17) . . ?
O1' C31' C30' 110.8(16) . . ?
C32 N3 C33 107.4(5) . . ?
C32 N3 C40 126.3(5) . . ?
C33 N3 C40 126.2(5) . . ?
C32 N4 C34 110.2(5) . . ?
C32 N4 C35 125.6(4) . . ?
C34 N4 C35 124.2(5) . . ?
H32 C32 N3 130(4) . . ?
H32 C32 N4 120(4) . . ?
N3 C32 N4 109.1(5) . . ?
C34 C33 N3 108.6(5) . . ?
C34 C33 C39 129.0(7) . . ?
N3 C33 C39 122.4(7) . . ?
C33 C34 N4 104.6(5) . . ?
C33 C34 C38 131.0(6) . . ?
N4 C34 C38 124.4(6) . . ?
C37 C35 N4 109.8(5) . . ?
C37 C35 C36 112.6(6) . . ?
N4 C35 C36 111.3(5) . . ?
N3 C40 C41 112.2(5) . . ?
N3 C40 C42 110.3(6) . . ?
C41 C40 C42 111.7(8) . . ?

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
C3 N2 C1 N1 0.1(4) . . . . ?
C4 N2 C1 N1 -178.8(4) . . . . ?
C3 N2 C1 S1 -179.2(3) . . . . ?
C4 N2 C1 S1 1.9(6) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C16 N1 C1 N2 -177.5(4) . . . . ?
C2 N1 C1 S1 179.6(3) . . . . ?
C16 N1 C1 S1 1.8(6) . . . . ?
C1 N1 C2 C3 -0.6(5) . . . . ?
C16 N1 C2 C3 177.3(4) . . . . ?
C1 N1 C2 S2 -179.6(3) . . . . ?
C16 N1 C2 S2 -1.7(6) . . . . ?
Mg1 S2 C2 C3 13.8(5) . . . . ?
Mg1 S2 C2 C3 -14.6(5) 3_656 . . . ?
Mg1 S2 C2 N1 -167.4(4) . . . . ?
Mg1 S2 C2 N1 164.2(4) 3_656 . . . ?
N1 C2 C3 N2 0.6(5) . . . . ?
S2 C2 C3 N2 179.5(3) . . . . ?
N1 C2 C3 S3 -179.4(4) . . . . ?
S2 C2 C3 S3 -0.4(7) . . . . ?
C1 N2 C3 C2 -0.4(5) . . . . ?
C4 N2 C3 C2 178.5(4) . . . . ?
C1 N2 C3 S3 179.5(3) . . . . ?
C4 N2 C3 S3 -1.5(6) . . . . ?
Mg1 S3 C3 C2 -13.1(5) . . . . ?
Mg1 S3 C3 C2 15.0(5) 3_656 . . . ?
Mg1 S3 C3 N2 167.0(4) . . . . ?
Mg1 S3 C3 N2 -165.0(4) 3_656 . . . ?
C1 N2 C4 C9 91.1(5) . . . . ?
C3 N2 C4 C9 -87.6(5) . . . . ?
C1 N2 C4 C5 -92.7(5) . . . . ?
C3 N2 C4 C5 88.5(5) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
N2 C4 C5 C6 -174.2(4) . . . . ?
C9 C4 C5 C13' -179.2(7) . . . . ?
N2 C4 C5 C13' 4.9(8) . . . . ?
C9 C4 C5 C13 -176.1(13) . . . . ?
N2 C4 C5 C13 8.0(14) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C13' C5 C6 C7 -179.7(8) . . . . ?
C13 C5 C6 C7 177.2(14) . . . . ?
C5 C6 C7 C8 -0.4(11) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
N2 C4 C9 C8 174.1(4) . . . . ?
C5 C4 C9 C8 -1.8(7) . . . . ?
N2 C4 C9 C10 -0.5(11) . . . . ?
C5 C4 C9 C10 -176.5(10) . . . . ?
N2 C4 C9 C10' -6.3(11) . . . . ?
C5 C4 C9 C10' 177.8(10) . . . . ?
C7 C8 C9 C4 0.8(8) . . . . ?
C7 C8 C9 C10 175.5(10) . . . . ?
C7 C8 C9 C10' -178.8(11) . . . . ?
C4 C9 C10 C11 140(2) . . . . ?
C8 C9 C10 C11 -35(3) . . . . ?
C4 C9 C10 C12 -98(2) . . . . ?
C8 C9 C10 C12 87(2) . . . . ?
C4 C9 C10' C11' 103(2) . . . . ?
C8 C9 C10' C11' -77(3) . . . . ?
C4 C9 C10' C12' -132(2) . . . . ?
C8 C9 C10' C12' 47(3) . . . . ?
C4 C5 C13 C15 -95(4) . . . . ?
C6 C5 C13 C15 87(4) . . . . ?
C4 C5 C13 C14 137(3) . . . . ?
C6 C5 C13 C14 -41(4) . . . . ?
C4 C5 C13' C14' 104.2(16) . . . . ?
C6 C5 C13' C14' -76.8(17) . . . . ?
C4 C5 C13' C15' -131.9(13) . . . . ?
C6 C5 C13' C15' 47.1(17) . . . . ?
C1 N1 C16 C21 -81.1(5) . . . . ?
C2 N1 C16 C21 101.4(5) . . . . ?
C1 N1 C16 C17 102.7(5) . . . . ?
C2 N1 C16 C17 -74.9(5) . . . . ?
C21 C16 C17 C25 179.0(5) . . . . ?
N1 C16 C17 C25 -5.0(7) . . . . ?
C21 C16 C17 C18 -0.7(7) . . . . ?
N1 C16 C17 C18 175.4(4) . . . . ?
C16 C17 C18 C19 1.0(9) . . . . ?
C25 C17 C18 C19 -178.6(6) . . . . ?
C17 C18 C19 C20 -0.9(11) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
N1 C16 C21 C20 -175.8(4) . . . . ?
C17 C16 C21 C22 178.3(5) . . . . ?
N1 C16 C21 C22 2.3(6) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C19 C20 C21 C22 -178.2(6) . . . . ?
C16 C21 C22 C23 -85.7(7) . . . . ?
C20 C21 C22 C23 92.3(7) . . . . ?
C16 C21 C22 C24 149.7(6) . . . . ?
C20 C21 C22 C24 -32.3(8) . . . . ?
C16 C17 C25 C26 -91.0(6) . . . . ?
C18 C17 C25 C26 88.7(7) . . . . ?
C16 C17 C25 C27 142.6(6) . . . . ?
C18 C17 C25 C27 -37.7(8) . . . . ?
C31 O1 C28 C29 40(3) . . . . ?
Mg1 O1 C28 C29 -163(2) . . . . ?
O1 C28 C29 C30 -27(4) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C28 O1 C31 C30 -39(3) . . . . ?
Mg1 O1 C31 C30 168(3) . . . . ?
C29 C30 C31 O1 23(4) . . . . ?
C31' O1' C28' C29' -24(4) . . . . ?
Mg1 O1' C28' C29' 177(2) . . . . ?
O1' C28' C29' C30' 30(4) . . . . ?
C28' C29' C30' C31' -23(3) . . . . ?
C28' O1' C31' C30' 8(4) . . . . ?
Mg1 O1' C31' C30' 168(2) . . . . ?
C29' C30' C31' O1' 11(4) . . . . ?
C33 N3 C32 H32 -172(5) . . . . ?
C40 N3 C32 H32 7(5) . . . . ?
C33 N3 C32 N4 0.1(6) . . . . ?
C40 N3 C32 N4 179.3(5) . . . . ?
C34 N4 C32 H32 173(4) . . . . ?
C35 N4 C32 H32 -6(4) . . . . ?
C34 N4 C32 N3 -0.5(6) . . . . ?
C35 N4 C32 N3 -179.4(5) . . . . ?
C32 N3 C33 C34 0.3(6) . . . . ?
C40 N3 C33 C34 -178.9(5) . . . . ?
C32 N3 C33 C39 -178.7(5) . . . . ?
C40 N3 C33 C39 2.1(8) . . . . ?
N3 C33 C34 N4 -0.6(6) . . . . ?
C39 C33 C34 N4 178.4(5) . . . . ?
N3 C33 C34 C38 179.9(6) . . . . ?
C39 C33 C34 C38 -1.1(11) . . . . ?
C32 N4 C34 C33 0.7(6) . . . . ?
C35 N4 C34 C33 179.6(5) . . . . ?
C32 N4 C34 C38 -179.8(6) . . . . ?
C35 N4 C34 C38 -0.9(8) . . . . ?
C32 N4 C35 C37 89.2(7) . . . . ?
C34 N4 C35 C37 -89.5(7) . . . . ?
C32 N4 C35 C36 -36.2(8) . . . . ?
C34 N4 C35 C36 145.1(5) . . . . ?
C32 N3 C40 C41 37.2(8) . . . . ?
C33 N3 C40 C41 -143.8(6) . . . . ?
C32 N3 C40 C42 -87.9(8) . . . . ?
C33 N3 C40 C42 91.1(8) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_j1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1909300'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;University of Georgia - Athens
United States of America
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H66 Mg N2 O4 S3'
_chemical_formula_weight         795.46

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'
Mg Mg 0.0486 0.0363 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   13.3056(6)
_cell_length_b                   13.8070(7)
_cell_length_c                   12.8135(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2353.97(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9561
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.29

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38275
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5611
_reflns_number_gt                4111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0719P)²+0.2954P] 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_abs_structure_details 
;
 Flack x determined using 1441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.364(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5611
_refine_ls_number_parameters     371
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_STRVA01_j1_a                
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: because the crystal is a weak anomalous scatterer although the Friedel 
opposites of the symmetry unique reflections have been included in the data set. 
The absolute structure parameter is meaningless.
;
_vrf_PLAT601_j1_a                
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         48 Ang**3
RESPONSE: there are no significant residual densities left in the lattice.
;
# end Validation Reply Form

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 0.5000 0.5000 0.42030(10) 0.0501(4) Uani 1 2 d DS T P . .
S1 S 0.5000 0.5000 0.9684(5) 0.098(3) Uani 0.5 2 d DS TU P . .
S1' S 0.5255(9) 0.4659(9) 0.9563(6) 0.083(2) Uani 0.25 1 d D U P . .
S2 S 0.61088(6) 0.57328(8) 0.56034(6) 0.0659(3) Uani 1 1 d . . . . .
N1 N 0.5670(2) 0.5453(3) 0.7681(2) 0.0753(10) Uani 1 1 d . . . . .
C1 C 0.5000 0.5000 0.8341(4) 0.093(2) Uani 1 2 d DS TU P . .
C2 C 0.5422(3) 0.5277(3) 0.6633(2) 0.0591(9) Uani 1 1 d . . . . .
C3 C 0.6479(3) 0.6037(3) 0.8048(2) 0.0706(11) Uani 1 1 d . . . . .
C4 C 0.7411(4) 0.5611(4) 0.8201(3) 0.0820(13) Uani 1 1 d D . . . .
C5 C 0.8175(4) 0.6202(5) 0.8589(4) 0.0989(16) Uani 1 1 d . . . . .
H5 H 0.8807 0.5936 0.8708 0.119 Uiso 1 1 calc R U . . .
C6 C 0.8019(4) 0.7158(4) 0.8798(4) 0.0986(16) Uani 1 1 d . . . . .
H6 H 0.8538 0.7531 0.9069 0.118 Uiso 1 1 calc R U . . .
C7 C 0.7118(4) 0.7564(4) 0.8615(4) 0.0879(13) Uani 1 1 d . . . . .
H7 H 0.7031 0.8222 0.8742 0.105 Uiso 1 1 calc R U . . .
C8 C 0.6301(3) 0.7014(4) 0.8233(3) 0.0780(12) Uani 1 1 d . . . . .
C9 C 0.5322(3) 0.7507(5) 0.8050(4) 0.1027(16) Uani 1 1 d . . . . .
H9 H 0.4860 0.7013 0.7783 0.123 Uiso 1 1 calc R U . . .
C10 C 0.5383(5) 0.8281(5) 0.7231(6) 0.134(2) Uani 1 1 d . . . . .
H10A H 0.4734 0.8574 0.7143 0.201 Uiso 1 1 calc R U . . .
H10B H 0.5859 0.8764 0.7443 0.201 Uiso 1 1 calc R U . . .
H10C H 0.5595 0.7999 0.6582 0.201 Uiso 1 1 calc R U . . .
C11 C 0.4879(6) 0.7868(9) 0.9076(6) 0.200(4) Uani 1 1 d . . . . .
H11A H 0.4858 0.7344 0.9569 0.299 Uiso 1 1 calc R U . . .
H11B H 0.5290 0.8380 0.9347 0.299 Uiso 1 1 calc R U . . .
H11C H 0.4211 0.8105 0.8957 0.299 Uiso 1 1 calc R U . . .
C12 C 0.7746(19) 0.4569(9) 0.7999(14) 0.101(5) Uani 0.60(6) 1 d D U P A 1
H12 H 0.7121 0.4238 0.7806 0.121 Uiso 0.60(6) 1 calc R U P A 1
C13 C 0.8417(18) 0.441(3) 0.706(2) 0.130(7) Uani 0.60(6) 1 d D U P A 1
H13A H 0.8166 0.4778 0.6484 0.194 Uiso 0.60(6) 1 calc R U P A 1
H13B H 0.9087 0.4622 0.7228 0.194 Uiso 0.60(6) 1 calc R U P A 1
H13C H 0.8426 0.3736 0.6888 0.194 Uiso 0.60(6) 1 calc R U P A 1
C14 C 0.811(4) 0.4004(17) 0.894(2) 0.179(11) Uani 0.60(6) 1 d D U P A 1
H14A H 0.7673 0.4118 0.9516 0.268 Uiso 0.60(6) 1 calc R U P A 1
H14B H 0.8120 0.3326 0.8772 0.268 Uiso 0.60(6) 1 calc R U P A 1
H14C H 0.8781 0.4211 0.9112 0.268 Uiso 0.60(6) 1 calc R U P A 1
C12' C 0.740(2) 0.4529(10) 0.8008(18) 0.082(5) Uani 0.40(6) 1 d D U P A 2
H12' H 0.6774 0.4327 0.7674 0.098 Uiso 0.40(6) 1 calc R U P A 2
C13' C 0.827(3) 0.437(4) 0.731(3) 0.131(11) Uani 0.40(6) 1 d D U P A 2
H13D H 0.8145 0.4692 0.6652 0.196 Uiso 0.40(6) 1 calc R U P A 2
H13E H 0.8863 0.4638 0.7620 0.196 Uiso 0.40(6) 1 calc R U P A 2
H13F H 0.8358 0.3693 0.7189 0.196 Uiso 0.40(6) 1 calc R U P A 2
C14' C 0.752(3) 0.406(2) 0.9062(19) 0.120(8) Uani 0.40(6) 1 d D U P A 2
H14D H 0.6938 0.4182 0.9479 0.180 Uiso 0.40(6) 1 calc R U P A 2
H14E H 0.7601 0.3369 0.8974 0.180 Uiso 0.40(6) 1 calc R U P A 2
H14F H 0.8106 0.4314 0.9404 0.180 Uiso 0.40(6) 1 calc R U P A 2
O1 O 0.3966(12) 0.4471(14) 0.3054(9) 0.061(3) Uani 0.518(9) 1 d D U P B 1
C15 C 0.2930(8) 0.4306(16) 0.3206(8) 0.143(5) Uani 0.518(9) 1 d D U P B 1
H15A H 0.2642 0.4799 0.3655 0.171 Uiso 0.518(9) 1 calc R U P B 1
H15B H 0.2815 0.3675 0.3517 0.171 Uiso 0.518(9) 1 calc R U P B 1
C16 C 0.2491(9) 0.4354(16) 0.2159(11) 0.128(5) Uani 0.518(9) 1 d D U P B 1
H16A H 0.1835 0.4049 0.2135 0.154 Uiso 0.518(9) 1 calc R U P B 1
H16B H 0.2437 0.5017 0.1914 0.154 Uiso 0.518(9) 1 calc R U P B 1
C17 C 0.3270(10) 0.3782(14) 0.1535(11) 0.127(5) Uani 0.518(9) 1 d D U P B 1
H17A H 0.3203 0.3880 0.0788 0.152 Uiso 0.518(9) 1 calc R U P B 1
H17B H 0.3254 0.3095 0.1694 0.152 Uiso 0.518(9) 1 calc R U P B 1
C18 C 0.4150(8) 0.4258(15) 0.1961(7) 0.135(5) Uani 0.518(9) 1 d D U P B 1
H18A H 0.4732 0.3840 0.1893 0.162 Uiso 0.518(9) 1 calc R U P B 1
H18B H 0.4281 0.4853 0.1582 0.162 Uiso 0.518(9) 1 calc R U P B 1
O1' O 0.4069(13) 0.4445(17) 0.2980(10) 0.063(4) Uani 0.482(9) 1 d D U P B 2
C15' C 0.3622(13) 0.3545(9) 0.3006(12) 0.133(5) Uani 0.482(9) 1 d D U P B 2
H15C H 0.3467 0.3369 0.3721 0.160 Uiso 0.482(9) 1 calc R U P B 2
H15D H 0.4077 0.3063 0.2723 0.160 Uiso 0.482(9) 1 calc R U P B 2
C16' C 0.2709(12) 0.3571(12) 0.2394(13) 0.127(5) Uani 0.482(9) 1 d D U P B 2
H16C H 0.2595 0.2956 0.2048 0.152 Uiso 0.482(9) 1 calc R U P B 2
H16D H 0.2133 0.3721 0.2829 0.152 Uiso 0.482(9) 1 calc R U P B 2
C17' C 0.2897(15) 0.4373(13) 0.1602(14) 0.121(5) Uani 0.482(9) 1 d D U P B 2
H17C H 0.3202 0.4123 0.0969 0.146 Uiso 0.482(9) 1 calc R U P B 2
H17D H 0.2282 0.4713 0.1426 0.146 Uiso 0.482(9) 1 calc R U P B 2
C18' C 0.3555(13) 0.4959(12) 0.2152(12) 0.141(6) Uani 0.482(9) 1 d D U P B 2
H18C H 0.4049 0.5223 0.1674 0.170 Uiso 0.482(9) 1 calc R U P B 2
H18D H 0.3184 0.5497 0.2451 0.170 Uiso 0.482(9) 1 calc R U P B 2
O2 O 0.5862(12) 0.3668(8) 0.3972(12) 0.072(3) Uani 0.588(8) 1 d D U P B 1
C19 C 0.5440(8) 0.2678(5) 0.3958(9) 0.117(3) Uani 0.588(8) 1 d D U P B 1
H19A H 0.5375 0.2446 0.3247 0.141 Uiso 0.588(8) 1 calc R U P B 1
H19B H 0.4783 0.2668 0.4285 0.141 Uiso 0.588(8) 1 calc R U P B 1
C20 C 0.6170(16) 0.2056(12) 0.4561(19) 0.182(7) Uani 0.588(8) 1 d D U P B 1
H20A H 0.5846 0.1753 0.5155 0.219 Uiso 0.588(8) 1 calc R U P B 1
H20B H 0.6460 0.1558 0.4121 0.219 Uiso 0.588(8) 1 calc R U P B 1
C21 C 0.6983(14) 0.2796(12) 0.4919(16) 0.195(7) Uani 0.588(8) 1 d D U P B 1
H21A H 0.6839 0.3032 0.5617 0.234 Uiso 0.588(8) 1 calc R U P B 1
H21B H 0.7645 0.2502 0.4917 0.234 Uiso 0.588(8) 1 calc R U P B 1
C22 C 0.6930(7) 0.3583(8) 0.4160(11) 0.135(4) Uani 0.588(8) 1 d D U P B 1
H22A H 0.7203 0.4178 0.4445 0.162 Uiso 0.588(8) 1 calc R U P B 1
H22B H 0.7288 0.3419 0.3525 0.162 Uiso 0.588(8) 1 calc R U P B 1
O2' O 0.583(2) 0.3709(14) 0.4181(18) 0.084(5) Uani 0.412(8) 1 d D U P B 2
C19' C 0.6240(16) 0.3207(11) 0.3309(11) 0.129(6) Uani 0.412(8) 1 d D U P B 2
H19C H 0.6856 0.3512 0.3071 0.155 Uiso 0.412(8) 1 calc R U P B 2
H19D H 0.5766 0.3180 0.2734 0.155 Uiso 0.412(8) 1 calc R U P B 2
C20' C 0.644(2) 0.2218(13) 0.3744(16) 0.170(7) Uani 0.412(8) 1 d D U P B 2
H20C H 0.7074 0.1969 0.3486 0.203 Uiso 0.412(8) 1 calc R U P B 2
H20D H 0.5908 0.1774 0.3545 0.203 Uiso 0.412(8) 1 calc R U P B 2
C21' C 0.647(3) 0.2338(17) 0.4948(17) 0.152(8) Uani 0.412(8) 1 d D U P B 2
H21C H 0.6008 0.1899 0.5285 0.182 Uiso 0.412(8) 1 calc R U P B 2
H21D H 0.7146 0.2216 0.5213 0.182 Uiso 0.412(8) 1 calc R U P B 2
C22' C 0.6193(14) 0.3307(9) 0.5115(9) 0.114(5) Uani 0.412(8) 1 d D U P B 2
H22C H 0.5678 0.3337 0.5649 0.136 Uiso 0.412(8) 1 calc R U P B 2
H22D H 0.6770 0.3675 0.5354 0.136 Uiso 0.412(8) 1 calc R U P B 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
Mg1 O2' 2.093(13) 2_665 ?
Mg1 O2' 2.093(13) . ?
Mg1 O1' 2.139(10) 2_665 ?
Mg1 O1' 2.139(10) . ?
Mg1 O2 2.187(9) . ?
Mg1 O2 2.187(9) 2_665 ?
Mg1 O1 2.143(9) . ?
Mg1 O1 2.143(9) 2_665 ?
Mg1 S2 2.5339(12) . ?
Mg1 S2 2.5339(12) 2_665 ?
S1 C1 1.721(7) . ?
S1' C1 1.671(11) . ?
S2 C2 1.724(3) . ?
N1 C1 1.378(4) . ?
N1 C2 1.404(4) . ?
N1 C3 1.425(4) . ?
C1 N1 1.378(4) 2_665 ?
C1 S1' 1.671(11) 2_665 ?
C2 C2 1.360(6) 2_665 ?
C3 C8 1.390(7) . ?
C3 C4 1.387(6) . ?
C4 C5 1.394(6) . ?
C4 C12' 1.514(16) . ?
C4 C12 1.528(13) . ?
C5 C6 1.363(8) . ?
C6 C7 1.343(7) . ?
C7 C8 1.413(6) . ?
C8 C9 1.489(7) . ?
C9 C10 1.499(9) . ?
C9 C11 1.524(8) . ?
C12 C13 1.509(15) . ?
C12 C14 1.512(15) . ?
C12' C13' 1.48(2) . ?
C12' C14' 1.509(18) . ?
O1 C18 1.453(14) . ?
O1 C15 1.410(15) . ?
C15 C16 1.464(14) . ?
C16 C17 1.529(14) . ?
C17 C18 1.450(13) . ?
O1' C18' 1.45(2) . ?
O1' C15' 1.377(19) . ?
C15' C16' 1.446(16) . ?
C16' C17' 1.522(17) . ?
C17' C18' 1.385(16) . ?
O2 C22 1.445(15) . ?
O2 C19 1.479(15) . ?
C19 C20 1.510(16) . ?
C20 C21 1.557(18) . ?
C21 C22 1.460(17) . ?
O2' C19' 1.43(2) . ?
O2' C22' 1.41(2) . ?
C19' C20' 1.50(2) . ?
C20' C21' 1.55(2) . ?
C21' C22' 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2' Mg1 O2' 178.5(13) 2_665 . ?
O2' Mg1 O1' 89.4(9) 2_665 2_665 ?
O2' Mg1 O1' 89.5(11) . 2_665 ?
O2' Mg1 O1' 89.5(11) 2_665 . ?
O2' Mg1 O1' 89.3(9) . . ?
O1' Mg1 O1' 85.9(8) 2_665 . ?
O2 Mg1 O2 164.5(8) . 2_665 ?
O2 Mg1 O1 87.6(7) . . ?
O2 Mg1 O1 81.8(8) 2_665 . ?
O2 Mg1 O1 81.8(8) . 2_665 ?
O2 Mg1 O1 87.6(7) 2_665 2_665 ?
O1 Mg1 O1 93.3(7) . 2_665 ?
O2' Mg1 S2 88.6(9) 2_665 . ?
O2' Mg1 S2 92.5(6) . . ?
O1' Mg1 S2 92.2(4) 2_665 . ?
O1' Mg1 S2 177.3(6) . . ?
O2 Mg1 S2 97.2(3) . . ?
O2 Mg1 S2 93.8(5) 2_665 . ?
O1 Mg1 S2 175.0(6) . . ?
O1 Mg1 S2 88.6(4) 2_665 . ?
O2' Mg1 S2 92.5(6) 2_665 2_665 ?
O2' Mg1 S2 88.6(9) . 2_665 ?
O1' Mg1 S2 177.3(6) 2_665 2_665 ?
O1' Mg1 S2 92.2(4) . 2_665 ?
O2 Mg1 S2 93.8(5) . 2_665 ?
O2 Mg1 S2 97.2(3) 2_665 2_665 ?
O1 Mg1 S2 88.6(4) . 2_665 ?
O1 Mg1 S2 175.1(6) 2_665 2_665 ?
S2 Mg1 S2 89.82(5) . 2_665 ?
C2 S2 Mg1 95.03(11) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C3 122.9(3) . . ?
C2 N1 C3 126.1(3) . . ?
N1 C1 N1 104.4(4) . 2_665 ?
N1 C1 S1 127.82(19) . . ?
N1 C1 S1 127.82(19) 2_665 . ?
N1 C1 S1' 124.9(4) . . ?
N1 C1 S1' 125.3(4) 2_665 . ?
N1 C1 S1' 125.3(4) . 2_665 ?
N1 C1 S1' 124.9(4) 2_665 2_665 ?
C2 C2 N1 106.91(17) 2_665 . ?
C2 C2 S2 130.06(10) 2_665 . ?
N1 C2 S2 123.0(2) . . ?
C8 C3 C4 122.7(3) . . ?
C8 C3 N1 118.5(4) . . ?
C4 C3 N1 118.8(4) . . ?
C3 C4 C5 117.0(5) . . ?
C3 C4 C12' 112.9(12) . . ?
C5 C4 C12' 129.9(12) . . ?
C3 C4 C12 129.5(10) . . ?
C5 C4 C12 113.5(10) . . ?
C4 C5 C6 121.7(5) . . ?
C7 C6 C5 120.4(4) . . ?
C6 C7 C8 121.5(5) . . ?
C3 C8 C7 116.7(4) . . ?
C3 C8 C9 124.4(4) . . ?
C7 C8 C9 118.9(5) . . ?
C10 C9 C8 112.9(4) . . ?
C10 C9 C11 113.1(7) . . ?
C8 C9 C11 110.5(5) . . ?
C13 C12 C14 111.3(15) . . ?
C13 C12 C4 116.2(17) . . ?
C14 C12 C4 116.4(17) . . ?
C13' C12' C14' 113.6(19) . . ?
C13' C12' C4 104(2) . . ?
C14' C12' C4 106.3(18) . . ?
C18 O1 C15 105.4(8) . . ?
C18 O1 Mg1 128.5(10) . . ?
C15 O1 Mg1 126.0(10) . . ?
O1 C15 C16 104.9(10) . . ?
C17 C16 C15 100.7(11) . . ?
C16 C17 C18 96.6(10) . . ?
O1 C18 C17 108.6(10) . . ?
C18' O1' C15' 104.8(10) . . ?
C18' O1' Mg1 129.3(14) . . ?
C15' O1' Mg1 123.8(11) . . ?
O1' C15' C16' 109.1(12) . . ?
C17' C16' C15' 104.0(11) . . ?
C18' C17' C16' 100.9(10) . . ?
O1' C18' C17' 112.6(12) . . ?
C22 O2 C19 107.5(8) . . ?
C22 O2 Mg1 124.2(9) . . ?
C19 O2 Mg1 125.4(10) . . ?
O2 C19 C20 106.0(10) . . ?
C21 C20 C19 103.0(11) . . ?
C22 C21 C20 105.0(13) . . ?
O2 C22 C21 102.7(12) . . ?
C19' O2' C22' 109.9(11) . . ?
C19' O2' Mg1 128.8(15) . . ?
C22' O2' Mg1 120.5(13) . . ?
O2' C19' C20' 102.7(14) . . ?
C19' C20' C21' 106.1(14) . . ?
C22' C21' C20' 104.2(14) . . ?
O2' C22' C21' 109.8(14) . . ?

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
C1 S1 S1' S1' 0.00(3) . . . 2_665 ?
S1' S1 S1' C1 0.001(13) 2_665 . . . ?
C2 N1 C1 N1 -0.4(2) . . . 2_665 ?
C3 N1 C1 N1 178.0(5) . . . 2_665 ?
C2 N1 C1 S1 179.6(2) . . . . ?
C3 N1 C1 S1 -2.0(5) . . . . ?
C2 N1 C1 S1' 154.6(5) . . . . ?
C3 N1 C1 S1' -27.1(7) . . . . ?
C2 N1 C1 S1' -155.2(5) . . . 2_665 ?
C3 N1 C1 S1' 23.1(6) . . . 2_665 ?
S1' S1 C1 N1 -89.3(12) . . . . ?
S1' S1 C1 N1 90.7(12) 2_665 . . . ?
S1' S1 C1 N1 90.7(12) . . . 2_665 ?
S1' S1 C1 N1 -89.3(12) 2_665 . . 2_665 ?
S1' S1 C1 S1' 180.001(8) 2_665 . . . ?
S1' S1 C1 S1' 179.999(10) . . . 2_665 ?
S1 S1' C1 N1 105.7(11) . . . . ?
S1' S1' C1 N1 105.7(11) 2_665 . . . ?
S1 S1' C1 N1 -104.5(11) . . . 2_665 ?
S1' S1' C1 N1 -104.5(11) 2_665 . . 2_665 ?
S1' S1' C1 S1 0.000(6) 2_665 . . . ?
S1 S1' C1 S1' 0.000(8) . . . 2_665 ?
C1 N1 C2 C2 1.1(6) . . . 2_665 ?
C3 N1 C2 C2 -177.2(4) . . . 2_665 ?
C1 N1 C2 S2 -179.7(2) . . . . ?
C3 N1 C2 S2 2.0(6) . . . . ?
Mg1 S2 C2 C2 -0.3(6) . . . 2_665 ?
Mg1 S2 C2 N1 -179.3(3) . . . . ?
C1 N1 C3 C8 -87.3(4) . . . . ?
C2 N1 C3 C8 90.8(5) . . . . ?
C1 N1 C3 C4 92.9(4) . . . . ?
C2 N1 C3 C4 -89.0(5) . . . . ?
C8 C3 C4 C5 2.0(6) . . . . ?
N1 C3 C4 C5 -178.2(4) . . . . ?
C8 C3 C4 C12' 176.6(11) . . . . ?
N1 C3 C4 C12' -3.6(11) . . . . ?
C8 C3 C4 C12 -177.4(10) . . . . ?
N1 C3 C4 C12 2.4(11) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C12' C4 C5 C6 -174.1(13) . . . . ?
C12 C4 C5 C6 178.8(9) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
N1 C3 C8 C7 178.8(3) . . . . ?
C4 C3 C8 C9 178.1(4) . . . . ?
N1 C3 C8 C9 -1.7(6) . . . . ?
C6 C7 C8 C3 -0.7(7) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
C3 C8 C9 C10 -116.8(5) . . . . ?
C7 C8 C9 C10 62.7(6) . . . . ?
C3 C8 C9 C11 115.5(6) . . . . ?
C7 C8 C9 C11 -65.0(8) . . . . ?
C3 C4 C12 C13 106(2) . . . . ?
C5 C4 C12 C13 -73(2) . . . . ?
C3 C4 C12 C14 -119.3(16) . . . . ?
C5 C4 C12 C14 61.3(16) . . . . ?
C3 C4 C12' C13' 130(2) . . . . ?
C5 C4 C12' C13' -56(2) . . . . ?
C3 C4 C12' C14' -109.6(12) . . . . ?
C5 C4 C12' C14' 64.0(18) . . . . ?
C18 O1 C15 C16 -20(2) . . . . ?
Mg1 O1 C15 C16 156.8(14) . . . . ?
O1 C15 C16 C17 43(2) . . . . ?
C15 C16 C17 C18 -46.8(19) . . . . ?
C15 O1 C18 C17 -12(2) . . . . ?
Mg1 O1 C18 C17 171.5(14) . . . . ?
C16 C17 C18 O1 36(2) . . . . ?
C18' O1' C15' C16' -13(2) . . . . ?
Mg1 O1' C15' C16' 151.8(15) . . . . ?
O1' C15' C16' C17' 26(2) . . . . ?
C15' C16' C17' C18' -28(2) . . . . ?
C15' O1' C18' C17' -7(3) . . . . ?
Mg1 O1' C18' C17' -170.6(16) . . . . ?
C16' C17' C18' O1' 22(3) . . . . ?
C22 O2 C19 C20 22.6(18) . . . . ?
Mg1 O2 C19 C20 -138.5(13) . . . . ?
O2 C19 C20 C21 2(2) . . . . ?
C19 C20 C21 C22 -25(2) . . . . ?
C19 O2 C22 C21 -38.6(15) . . . . ?
Mg1 O2 C22 C21 122.8(13) . . . . ?
C20 C21 C22 O2 38.8(18) . . . . ?
C22' O2' C19' C20' 28(3) . . . . ?
Mg1 O2' C19' C20' -163(2) . . . . ?
O2' C19' C20' C21' -20(3) . . . . ?
C19' C20' C21' C22' 6(3) . . . . ?
C19' O2' C22' C21' -25(3) . . . . ?
Mg1 O2' C22' C21' 164(2) . . . . ?
C20' C21' C22' O2' 11(3) . . . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_j1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1909299'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;University of Georgia - Athens
United States of America
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Mg N6 S3'
_chemical_formula_weight         959.76

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'
Mg Mg 0.0486 0.0363 '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'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.5287(7)
_cell_length_b                   20.6762(10)
_cell_length_c                   18.7622(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.047(2)
_cell_angle_gamma                90
_cell_volume                     6015.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9297
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175989
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         26.000
_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             11797
_reflns_number_gt                6903
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0592P)²+2.5708P] 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         11797
_refine_ls_number_parameters     669
_refine_ls_number_restraints     355
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1597
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.056
_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 0.49680(6) 0.45151(4) 0.75189(5) 0.0666(3) Uani 1 1 d . . . . .
S1 S 0.58436(6) 0.12852(4) 0.72621(4) 0.0788(3) Uani 1 1 d . . . . .
S2 S 0.47266(5) 0.35923(4) 0.83033(4) 0.0652(2) Uani 1 1 d . . . . .
S3 S 0.55618(5) 0.38546(3) 0.65787(4) 0.0620(2) Uani 1 1 d . . . . .
N1 N 0.52325(12) 0.23825(9) 0.78565(10) 0.0473(5) Uani 1 1 d . . . . .
N2 N 0.57427(12) 0.25398(9) 0.68254(10) 0.0467(5) Uani 1 1 d . . . . .
C1 C 0.56030(15) 0.20739(12) 0.73143(13) 0.0495(6) Uani 1 1 d . . . . .
C2 C 0.51505(15) 0.30477(11) 0.77083(13) 0.0457(6) Uani 1 1 d . . . . .
C3 C 0.54692(15) 0.31457(11) 0.70636(13) 0.0449(6) Uani 1 1 d . . . . .
C4 C 0.61012(17) 0.24156(12) 0.61487(13) 0.0522(6) Uani 1 1 d . . . . .
C5 C 0.69716(19) 0.25369(13) 0.60787(15) 0.0618(7) Uani 1 1 d . . . . .
C6 C 0.7294(2) 0.24227(16) 0.54099(19) 0.0836(10) Uani 1 1 d . . . . .
H6 H 0.7872 0.2504 0.5339 0.100 Uiso 1 1 calc R U . . .
C7 C 0.6771(3) 0.21929(18) 0.48571(19) 0.0971(12) Uani 1 1 d . . . . .
H7 H 0.6997 0.2116 0.4416 0.117 Uiso 1 1 calc R U . . .
C8 C 0.5929(3) 0.20775(17) 0.49466(17) 0.0885(10) Uani 1 1 d . . . . .
H8 H 0.5585 0.1922 0.4563 0.106 Uiso 1 1 calc R U . . .
C9 C 0.5561(2) 0.21845(14) 0.55953(15) 0.0679(8) Uani 1 1 d D . . . .
C10 C 0.4621(5) 0.2081(9) 0.5708(12) 0.092(4) Uani 0.66(5) 1 d D U P A 1
H10 H 0.4515 0.2146 0.6214 0.111 Uiso 0.66(5) 1 calc R U P A 1
C11 C 0.4122(13) 0.2591(9) 0.5257(14) 0.129(5) Uani 0.66(5) 1 d D U P A 1
H11A H 0.3515 0.2541 0.5315 0.194 Uiso 0.66(5) 1 calc R U P A 1
H11B H 0.4300 0.3016 0.5411 0.194 Uiso 0.66(5) 1 calc R U P A 1
H11C H 0.4239 0.2536 0.4763 0.194 Uiso 0.66(5) 1 calc R U P A 1
C12 C 0.4361(17) 0.1395(8) 0.5490(16) 0.156(7) Uani 0.66(5) 1 d D U P A 1
H12A H 0.3759 0.1332 0.5563 0.233 Uiso 0.66(5) 1 calc R U P A 1
H12B H 0.4463 0.1331 0.4994 0.233 Uiso 0.66(5) 1 calc R U P A 1
H12C H 0.4696 0.1090 0.5773 0.233 Uiso 0.66(5) 1 calc R U P A 1
C10' C 0.4623(10) 0.2030(14) 0.562(2) 0.080(7) Uani 0.34(5) 1 d D U P A 2
H10' H 0.4562 0.1919 0.6123 0.096 Uiso 0.34(5) 1 calc R U P A 2
C11' C 0.399(2) 0.2597(14) 0.550(2) 0.109(8) Uani 0.34(5) 1 d D U P A 2
H11D H 0.3412 0.2442 0.5530 0.164 Uiso 0.34(5) 1 calc R U P A 2
H11E H 0.4107 0.2918 0.5864 0.164 Uiso 0.34(5) 1 calc R U P A 2
H11F H 0.4062 0.2783 0.5041 0.164 Uiso 0.34(5) 1 calc R U P A 2
C12' C 0.424(3) 0.1443(16) 0.523(3) 0.137(10) Uani 0.34(5) 1 d D U P A 2
H12D H 0.3635 0.1418 0.5299 0.206 Uiso 0.34(5) 1 calc R U P A 2
H12E H 0.4327 0.1485 0.4725 0.206 Uiso 0.34(5) 1 calc R U P A 2
H12F H 0.4521 0.1058 0.5405 0.206 Uiso 0.34(5) 1 calc R U P A 2
C13 C 0.75501(19) 0.27666(16) 0.67009(18) 0.0774(9) Uani 1 1 d . . . . .
H13 H 0.7174 0.2908 0.7074 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8099(3) 0.3341(2) 0.6516(3) 0.1300(16) Uani 1 1 d . . . . .
H14A H 0.8453 0.3467 0.6928 0.195 Uiso 1 1 calc R U . . .
H14B H 0.8460 0.3226 0.6136 0.195 Uiso 1 1 calc R U . . .
H14C H 0.7733 0.3696 0.6367 0.195 Uiso 1 1 calc R U . . .
C15 C 0.8095(3) 0.2215(2) 0.7009(3) 0.1386(17) Uani 1 1 d . . . . .
H15A H 0.8457 0.2371 0.7402 0.208 Uiso 1 1 calc R U . . .
H15B H 0.7725 0.1880 0.7171 0.208 Uiso 1 1 calc R U . . .
H15C H 0.8447 0.2045 0.6647 0.208 Uiso 1 1 calc R U . . .
C16 C 0.49568(17) 0.20762(12) 0.84901(13) 0.0548(7) Uani 1 1 d . . . . .
C17 C 0.5540(2) 0.20103(15) 0.90643(15) 0.0712(8) Uani 1 1 d . . . . .
C18 C 0.5248(3) 0.1722(2) 0.96750(18) 0.1010(12) Uani 1 1 d . . . . .
H18 H 0.5627 0.1665 1.0070 0.121 Uiso 1 1 calc R U . . .
C19 C 0.4417(3) 0.1523(2) 0.9704(2) 0.1095(14) Uani 1 1 d . . . . .
H19 H 0.4233 0.1339 1.0121 0.131 Uiso 1 1 calc R U . . .
C20 C 0.3850(2) 0.15898(18) 0.9127(2) 0.0933(11) Uani 1 1 d . . . . .
H20 H 0.3285 0.1448 0.9155 0.112 Uiso 1 1 calc R U . . .
C21 C 0.41080(19) 0.18681(15) 0.84961(15) 0.0674(8) Uani 1 1 d . . . . .
C22 C 0.34819(19) 0.19237(17) 0.78544(18) 0.0801(9) Uani 1 1 d . . . . .
H22 H 0.3758 0.2189 0.7499 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2647(2) 0.2261(2) 0.8028(2) 0.1157(14) Uani 1 1 d . . . . .
H23A H 0.2271 0.2285 0.7606 0.174 Uiso 1 1 calc R U . . .
H23B H 0.2370 0.2021 0.8389 0.174 Uiso 1 1 calc R U . . .
H23C H 0.2773 0.2690 0.8200 0.174 Uiso 1 1 calc R U . . .
C24 C 0.3300(3) 0.1266(2) 0.7518(3) 0.1339(16) Uani 1 1 d . . . . .
H24A H 0.2901 0.1315 0.7113 0.201 Uiso 1 1 calc R U . . .
H24B H 0.3828 0.1082 0.7368 0.201 Uiso 1 1 calc R U . . .
H24C H 0.3055 0.0986 0.7861 0.201 Uiso 1 1 calc R U . . .
C25 C 0.6458(2) 0.22441(19) 0.90484(18) 0.0869(10) Uani 1 1 d . . . . .
H25 H 0.6527 0.2440 0.8579 0.104 Uiso 1 1 calc R U . . .
C26 C 0.7104(3) 0.1694(2) 0.9131(2) 0.1294(16) Uani 1 1 d . . . . .
H26A H 0.7678 0.1863 0.9118 0.194 Uiso 1 1 calc R U . . .
H26B H 0.7037 0.1480 0.9579 0.194 Uiso 1 1 calc R U . . .
H26C H 0.7003 0.1390 0.8748 0.194 Uiso 1 1 calc R U . . .
C27 C 0.6658(3) 0.2763(2) 0.9607(3) 0.1324(16) Uani 1 1 d . . . . .
H27A H 0.7246 0.2900 0.9581 0.199 Uiso 1 1 calc R U . . .
H27B H 0.6282 0.3126 0.9519 0.199 Uiso 1 1 calc R U . . .
H27C H 0.6573 0.2591 1.0073 0.199 Uiso 1 1 calc R U . . .
N3 N 0.53629(17) 0.55911(12) 0.87215(13) 0.0717(7) Uani 1 1 d . . . . .
N4 N 0.65574(18) 0.51818(12) 0.84437(14) 0.0786(7) Uani 1 1 d D . . . .
C28 C 0.5715(2) 0.51900(14) 0.82426(17) 0.0760(9) Uani 1 1 d . . . . .
C29 C 0.5986(2) 0.58211(15) 0.92176(16) 0.0765(9) Uani 1 1 d . . . . .
C30 C 0.6736(2) 0.55629(16) 0.90402(17) 0.0785(9) Uani 1 1 d . . . . .
C31 C 0.7245(3) 0.4829(2) 0.8061(2) 0.1303(16) Uani 1 1 d D U . . .
H31 H 0.7757 0.5019 0.8307 0.156 Uiso 1 1 calc R U . . .
C32 C 0.7333(3) 0.4164(2) 0.8325(3) 0.161(2) Uani 1 1 d D . . . .
H32A H 0.7210 0.4151 0.8821 0.242 Uiso 1 1 calc R U . . .
H32B H 0.6936 0.3888 0.8059 0.242 Uiso 1 1 calc R U . . .
H32C H 0.7912 0.4015 0.8270 0.242 Uiso 1 1 calc R U . . .
C33 C 0.7374(3) 0.5056(2) 0.7344(3) 0.1523(19) Uani 1 1 d D U . . .
H33A H 0.7273 0.5514 0.7320 0.228 Uiso 1 1 calc R U . . .
H33B H 0.7955 0.4966 0.7224 0.228 Uiso 1 1 calc R U . . .
H33C H 0.6980 0.4839 0.7013 0.228 Uiso 1 1 calc R U . . .
C34 C 0.7623(3) 0.5643(2) 0.9387(2) 0.1109(13) Uani 1 1 d . . . . .
H34A H 0.7588 0.5886 0.9821 0.166 Uiso 1 1 calc R U . . .
H34B H 0.7981 0.5869 0.9069 0.166 Uiso 1 1 calc R U . . .
H34C H 0.7866 0.5225 0.9494 0.166 Uiso 1 1 calc R U . . .
C35 C 0.5823(3) 0.6281(2) 0.98134(19) 0.1083(13) Uani 1 1 d . . . . .
H35A H 0.6325 0.6303 1.0134 0.163 Uiso 1 1 calc R U . . .
H35B H 0.5340 0.6131 1.0067 0.163 Uiso 1 1 calc R U . . .
H35C H 0.5699 0.6702 0.9620 0.163 Uiso 1 1 calc R U . . .
C36 C 0.4436(2) 0.57333(18) 0.8685(2) 0.0946(11) Uani 1 1 d . . . . .
H36 H 0.4202 0.5518 0.8251 0.114 Uiso 1 1 calc R U . . .
C37 C 0.4252(3) 0.6446(2) 0.8571(2) 0.1274(15) Uani 1 1 d . . . . .
H37A H 0.3641 0.6517 0.8550 0.191 Uiso 1 1 calc R U . . .
H37B H 0.4517 0.6690 0.8959 0.191 Uiso 1 1 calc R U . . .
H37C H 0.4483 0.6583 0.8131 0.191 Uiso 1 1 calc R U . . .
C38 C 0.3982(3) 0.5431(3) 0.9285(3) 0.1455(18) Uani 1 1 d . . . . .
H38A H 0.3379 0.5537 0.9239 0.218 Uiso 1 1 calc R U . . .
H38B H 0.4051 0.4970 0.9269 0.218 Uiso 1 1 calc R U . . .
H38C H 0.4224 0.5593 0.9732 0.218 Uiso 1 1 calc R U . . .
N5 N 0.42084(16) 0.54825(11) 0.63412(13) 0.0656(6) Uani 1 1 d . . . . .
N6 N 0.31946(16) 0.48393(11) 0.65802(14) 0.0701(7) Uani 1 1 d . . . . .
C39 C 0.39857(19) 0.50324(13) 0.68244(16) 0.0647(7) Uani 1 1 d . . . . .
C40 C 0.3569(2) 0.55550(15) 0.57996(16) 0.0727(9) Uani 1 1 d . . . . .
C41 C 0.2937(2) 0.51437(16) 0.59483(17) 0.0765(9) Uani 1 1 d . . . . .
C42 C 0.2657(2) 0.43476(18) 0.6921(2) 0.0973(11) Uani 1 1 d . . . . .
H42 H 0.2068 0.4413 0.6719 0.117 Uiso 1 1 calc R U . . .
C43 C 0.2921(3) 0.36798(17) 0.6685(2) 0.1143(14) Uani 1 1 d . . . . .
H43A H 0.2573 0.3361 0.6905 0.171 Uiso 1 1 calc R U . . .
H43B H 0.2840 0.3647 0.6175 0.171 Uiso 1 1 calc R U . . .
H43C H 0.3517 0.3608 0.6824 0.171 Uiso 1 1 calc R U . . .
C44 C 0.2614(3) 0.4445(2) 0.7699(2) 0.1157(14) Uani 1 1 d . . . . .
H44A H 0.2259 0.4116 0.7893 0.174 Uiso 1 1 calc R U . . .
H44B H 0.3184 0.4422 0.7922 0.174 Uiso 1 1 calc R U . . .
H44C H 0.2370 0.4863 0.7788 0.174 Uiso 1 1 calc R U . . .
C45 C 0.2109(3) 0.5003(2) 0.5537(2) 0.1195(14) Uani 1 1 d . . . . .
H45A H 0.1634 0.5124 0.5816 0.179 Uiso 1 1 calc R U . . .
H45B H 0.2075 0.4549 0.5431 0.179 Uiso 1 1 calc R U . . .
H45C H 0.2085 0.5245 0.5100 0.179 Uiso 1 1 calc R U . . .
C46 C 0.3593(3) 0.60130(19) 0.51874(19) 0.1122(13) Uani 1 1 d . . . . .
H46A H 0.3160 0.5893 0.4827 0.168 Uiso 1 1 calc R U . . .
H46B H 0.4151 0.5996 0.4991 0.168 Uiso 1 1 calc R U . . .
H46C H 0.3484 0.6444 0.5350 0.168 Uiso 1 1 calc R U . . .
C47 C 0.5048(2) 0.58075(16) 0.6405(2) 0.0889(10) Uani 1 1 d . . . . .
H47 H 0.5333 0.5652 0.6851 0.107 Uiso 1 1 calc R U . . .
C48 C 0.5626(2) 0.5604(2) 0.5810(2) 0.1228(15) Uani 1 1 d . . . . .
H48A H 0.6169 0.5825 0.5868 0.184 Uiso 1 1 calc R U . . .
H48B H 0.5721 0.5146 0.5833 0.184 Uiso 1 1 calc R U . . .
H48C H 0.5351 0.5714 0.5356 0.184 Uiso 1 1 calc R U . . .
C49 C 0.4955(3) 0.65362(18) 0.6490(2) 0.1193(14) Uani 1 1 d . . . . .
H49A H 0.5516 0.6731 0.6530 0.179 Uiso 1 1 calc R U . . .
H49B H 0.4636 0.6709 0.6081 0.179 Uiso 1 1 calc R U . . .
H49C H 0.4653 0.6627 0.6912 0.179 Uiso 1 1 calc R U . . .
C50 C 1.0034(5) 0.4447(3) 0.6887(3) 0.099(2) Uani 0.711(6) 1 d DG U P B 1
C51 C 1.0323(5) 0.3847(5) 0.6663(3) 0.098(2) Uani 0.711(6) 1 d DG U P B 1
H51 H 1.0381 0.3769 0.6180 0.118 Uiso 0.711(6) 1 calc R U P B 1
C52 C 1.0525(5) 0.3366(2) 0.7161(5) 0.112(3) Uani 0.711(6) 1 d DG U P B 1
H52 H 1.0718 0.2965 0.7012 0.135 Uiso 0.711(6) 1 calc R U P B 1
C53 C 1.0438(6) 0.3484(3) 0.7883(5) 0.130(3) Uani 0.711(6) 1 d DG U P B 1
H53 H 1.0573 0.3162 0.8217 0.156 Uiso 0.711(6) 1 calc R U P B 1
C54 C 1.0149(5) 0.4083(5) 0.81072(19) 0.151(3) Uani 0.711(6) 1 d DG U P B 1
H54 H 1.0091 0.4162 0.8590 0.181 Uiso 0.711(6) 1 calc R U P B 1
C55 C 0.9947(5) 0.4564(2) 0.7609(4) 0.116(2) Uani 0.711(6) 1 d DG U P B 1
H55 H 0.9754 0.4965 0.7759 0.139 Uiso 0.711(6) 1 calc R U P B 1
C56 C 0.9778(4) 0.4958(3) 0.6385(4) 0.138(3) Uani 0.711(6) 1 d D U P B 1
H56A H 0.9975 0.4854 0.5922 0.207 Uiso 0.711(6) 1 calc R U P B 1
H56B H 1.0031 0.5360 0.6545 0.207 Uiso 0.711(6) 1 calc R U P B 1
H56C H 0.9162 0.4997 0.6357 0.207 Uiso 0.711(6) 1 calc R U P B 1
C50' C 1.0171(15) 0.4396(10) 0.7918(10) 0.145(6) Uani 0.289(6) 1 d DG U P B 2
C51' C 1.0082(12) 0.4636(5) 0.7226(14) 0.118(5) Uani 0.289(6) 1 d DG U P B 2
H51' H 0.9963 0.5072 0.7149 0.142 Uiso 0.289(6) 1 calc R U P B 2
C52' C 1.0172(12) 0.4224(11) 0.6649(7) 0.121(6) Uani 0.289(6) 1 d DG U P B 2
H52' H 1.0113 0.4384 0.6186 0.145 Uiso 0.289(6) 1 calc R U P B 2
C53' C 1.0351(13) 0.3572(9) 0.6765(8) 0.107(5) Uani 0.289(6) 1 d DG U P B 2
H53' H 1.0411 0.3297 0.6379 0.129 Uiso 0.289(6) 1 calc R U P B 2
C54' C 1.0439(16) 0.3333(5) 0.7457(12) 0.117(6) Uani 0.289(6) 1 d DG U P B 2
H54' H 1.0559 0.2897 0.7534 0.141 Uiso 0.289(6) 1 calc R U P B 2
C55' C 1.0349(17) 0.3744(12) 0.8034(6) 0.142(6) Uani 0.289(6) 1 d DG U P B 2
H55' H 1.0408 0.3584 0.8497 0.170 Uiso 0.289(6) 1 calc R U P B 2
C56' C 1.0166(17) 0.4699(12) 0.8628(10) 0.234(11) Uani 0.289(6) 1 d D U P B 2
H56D H 1.0653 0.4549 0.8918 0.351 Uiso 0.289(6) 1 calc R U P B 2
H56E H 0.9644 0.4586 0.8850 0.351 Uiso 0.289(6) 1 calc R U P B 2
H56F H 1.0198 0.5161 0.8579 0.351 Uiso 0.289(6) 1 calc R U P B 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
Mg1 C39 2.226(3) . ?
Mg1 C28 2.229(3) . ?
Mg1 S2 2.4507(12) . ?
Mg1 S3 2.4495(12) . ?
S1 C1 1.677(3) . ?
S2 C2 1.739(2) . ?
S3 C3 1.735(2) . ?
N1 C1 1.355(3) . ?
N1 C2 1.408(3) . ?
N1 C16 1.432(3) . ?
N2 C1 1.356(3) . ?
N2 C3 1.403(3) . ?
N2 C4 1.436(3) . ?
C2 C3 1.346(3) . ?
C4 C9 1.385(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.396(4) . ?
C5 C13 1.511(4) . ?
C6 C7 1.368(5) . ?
C7 C8 1.348(5) . ?
C8 C9 1.389(4) . ?
C9 C10' 1.494(14) . ?
C9 C10 1.501(9) . ?
C10 C12 1.525(9) . ?
C10 C11 1.537(10) . ?
C10' C12' 1.525(16) . ?
C10' C11' 1.535(12) . ?
C13 C15 1.516(5) . ?
C13 C14 1.514(5) . ?
C16 C17 1.377(4) . ?
C16 C21 1.387(4) . ?
C17 C18 1.389(4) . ?
C17 C25 1.507(4) . ?
C18 C19 1.358(5) . ?
C19 C20 1.366(5) . ?
C20 C21 1.394(4) . ?
C21 C22 1.511(4) . ?
C22 C23 1.523(5) . ?
C22 C24 1.519(5) . ?
C25 C26 1.519(5) . ?
C25 C27 1.520(5) . ?
N3 C28 1.358(4) . ?
N3 C29 1.391(4) . ?
N3 C36 1.467(4) . ?
N4 C28 1.343(4) . ?
N4 C30 1.385(4) . ?
N4 C31 1.507(5) . ?
C29 C30 1.339(4) . ?
C29 C35 1.499(4) . ?
C30 C34 1.500(5) . ?
C31 C33 1.448(6) . ?
C31 C32 1.466(6) . ?
C36 C38 1.496(5) . ?
C36 C37 1.514(5) . ?
N5 C39 1.357(3) . ?
N5 C40 1.391(4) . ?
N5 C47 1.466(4) . ?
N6 C39 1.349(4) . ?
N6 C41 1.382(4) . ?
N6 C42 1.482(4) . ?
C40 C41 1.339(4) . ?
C40 C46 1.491(4) . ?
C41 C45 1.493(5) . ?
C42 C44 1.478(5) . ?
C42 C43 1.513(5) . ?
C47 C49 1.523(5) . ?
C47 C48 1.528(5) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C50 C56 1.457(7) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C50' C51' 1.3900 . ?
C50' C55' 1.3900 . ?
C50' C56' 1.472(12) . ?
C51' C52' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?

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
C39 Mg1 C28 111.95(12) . . ?
C39 Mg1 S2 127.12(9) . . ?
C28 Mg1 S2 102.28(9) . . ?
C39 Mg1 S3 96.82(8) . . ?
C28 Mg1 S3 125.76(11) . . ?
S2 Mg1 S3 94.23(4) . . ?
C2 S2 Mg1 92.49(9) . . ?
C3 S3 Mg1 92.78(9) . . ?
C1 N1 C2 110.46(19) . . ?
C1 N1 C16 124.9(2) . . ?
C2 N1 C16 124.6(2) . . ?
C1 N2 C3 110.91(19) . . ?
C1 N2 C4 123.7(2) . . ?
C3 N2 C4 125.39(19) . . ?
N1 C1 N2 105.3(2) . . ?
N1 C1 S1 127.35(18) . . ?
N2 C1 S1 127.40(19) . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 S2 130.46(19) . . ?
N1 C2 S2 122.63(17) . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 S3 130.00(19) . . ?
N2 C3 S3 123.51(17) . . ?
C9 C4 C5 123.1(2) . . ?
C9 C4 N2 118.5(2) . . ?
C5 C4 N2 118.5(2) . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C13 121.7(2) . . ?
C6 C5 C13 121.4(3) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 121.8(3) . . ?
C4 C9 C8 116.8(3) . . ?
C4 C9 C10' 127.1(14) . . ?
C8 C9 C10' 116.1(15) . . ?
C4 C9 C10 119.9(9) . . ?
C8 C9 C10 123.3(9) . . ?
C9 C10 C12 109.9(16) . . ?
C9 C10 C11 106.8(14) . . ?
C12 C10 C11 111.8(11) . . ?
C9 C10' C12' 121(3) . . ?
C9 C10' C11' 117(2) . . ?
C12' C10' C11' 108.0(16) . . ?
C5 C13 C15 110.8(3) . . ?
C5 C13 C14 112.9(3) . . ?
C15 C13 C14 111.6(3) . . ?
C17 C16 C21 123.3(2) . . ?
C17 C16 N1 118.7(2) . . ?
C21 C16 N1 118.0(2) . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C25 122.4(3) . . ?
C18 C17 C25 120.3(3) . . ?
C19 C18 C17 121.0(3) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C21 120.8(3) . . ?
C16 C21 C20 116.8(3) . . ?
C16 C21 C22 122.8(2) . . ?
C20 C21 C22 120.4(3) . . ?
C21 C22 C23 112.5(3) . . ?
C21 C22 C24 111.1(3) . . ?
C23 C22 C24 110.9(3) . . ?
C17 C25 C26 112.2(3) . . ?
C17 C25 C27 111.8(3) . . ?
C26 C25 C27 110.4(3) . . ?
C28 N3 C29 111.2(3) . . ?
C28 N3 C36 121.3(3) . . ?
C29 N3 C36 127.5(3) . . ?
C28 N4 C30 111.7(3) . . ?
C28 N4 C31 125.2(3) . . ?
C30 N4 C31 123.0(3) . . ?
N4 C28 N3 104.0(3) . . ?
N4 C28 Mg1 129.1(2) . . ?
N3 C28 Mg1 124.8(3) . . ?
C30 C29 N3 106.3(3) . . ?
C30 C29 C35 128.5(3) . . ?
N3 C29 C35 125.2(3) . . ?
C29 C30 N4 106.8(3) . . ?
C29 C30 C34 129.6(3) . . ?
N4 C30 C34 123.6(3) . . ?
C33 C31 C32 127.1(4) . . ?
C33 C31 N4 115.0(4) . . ?
C32 C31 N4 110.4(4) . . ?
N3 C36 C38 112.4(3) . . ?
N3 C36 C37 112.2(3) . . ?
C38 C36 C37 114.8(4) . . ?
C39 N5 C40 111.4(3) . . ?
C39 N5 C47 121.1(3) . . ?
C40 N5 C47 127.4(3) . . ?
C39 N6 C41 111.9(3) . . ?
C39 N6 C42 125.5(3) . . ?
C41 N6 C42 122.6(3) . . ?
N6 C39 N5 103.6(2) . . ?
N6 C39 Mg1 129.8(2) . . ?
N5 C39 Mg1 122.0(2) . . ?
C41 C40 N5 106.4(3) . . ?
C41 C40 C46 127.8(3) . . ?
N5 C40 C46 125.8(3) . . ?
C40 C41 N6 106.6(3) . . ?
C40 C41 C45 129.5(3) . . ?
N6 C41 C45 123.8(3) . . ?
N6 C42 C44 112.8(3) . . ?
N6 C42 C43 109.4(3) . . ?
C44 C42 C43 116.2(4) . . ?
N5 C47 C49 111.9(3) . . ?
N5 C47 C48 111.6(3) . . ?
C49 C47 C48 114.3(3) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C56 122.2(7) . . ?
C55 C50 C56 117.8(7) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C51' C50' C55' 120.0 . . ?
C51' C50' C56' 133.5(19) . . ?
C55' C50' C56' 106.4(19) . . ?
C52' C51' C50' 120.0 . . ?
C53' C52' C51' 120.0 . . ?
C52' C53' C54' 120.0 . . ?
C55' C54' C53' 120.0 . . ?
C54' C55' C50' 120.0 . . ?

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
C2 N1 C1 N2 -0.7(3) . . . . ?
C16 N1 C1 N2 178.9(2) . . . . ?
C2 N1 C1 S1 178.86(19) . . . . ?
C16 N1 C1 S1 -1.5(4) . . . . ?
C3 N2 C1 N1 0.7(3) . . . . ?
C4 N2 C1 N1 -177.6(2) . . . . ?
C3 N2 C1 S1 -178.88(19) . . . . ?
C4 N2 C1 S1 2.8(4) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C16 N1 C2 C3 -179.1(2) . . . . ?
C1 N1 C2 S2 -178.23(18) . . . . ?
C16 N1 C2 S2 2.2(3) . . . . ?
Mg1 S2 C2 C3 -0.6(2) . . . . ?
Mg1 S2 C2 N1 177.82(19) . . . . ?
N1 C2 C3 N2 0.0(3) . . . . ?
S2 C2 C3 N2 178.55(18) . . . . ?
N1 C2 C3 S3 -179.63(18) . . . . ?
S2 C2 C3 S3 -1.0(4) . . . . ?
C1 N2 C3 C2 -0.4(3) . . . . ?
C4 N2 C3 C2 177.9(2) . . . . ?
C1 N2 C3 S3 179.19(18) . . . . ?
C4 N2 C3 S3 -2.5(3) . . . . ?
Mg1 S3 C3 C2 1.8(2) . . . . ?
Mg1 S3 C3 N2 -177.68(19) . . . . ?
C1 N2 C4 C9 81.0(3) . . . . ?
C3 N2 C4 C9 -97.1(3) . . . . ?
C1 N2 C4 C5 -99.4(3) . . . . ?
C3 N2 C4 C5 82.4(3) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
N2 C4 C5 C6 -178.8(2) . . . . ?
C9 C4 C5 C13 -177.8(3) . . . . ?
N2 C4 C5 C13 2.6(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C13 C5 C6 C7 177.7(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C5 C4 C9 C8 -0.3(4) . . . . ?
N2 C4 C9 C8 179.3(2) . . . . ?
C5 C4 C9 C10' 179.0(15) . . . . ?
N2 C4 C9 C10' -1.4(15) . . . . ?
C5 C4 C9 C10 -178.5(8) . . . . ?
N2 C4 C9 C10 1.0(9) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C7 C8 C9 C10' -179.5(13) . . . . ?
C7 C8 C9 C10 178.1(9) . . . . ?
C4 C9 C10 C12 -127.3(13) . . . . ?
C8 C9 C10 C12 54.6(17) . . . . ?
C4 C9 C10 C11 111.2(16) . . . . ?
C8 C9 C10 C11 -66.9(19) . . . . ?
C4 C9 C10' C12' -141(2) . . . . ?
C8 C9 C10' C12' 38(3) . . . . ?
C4 C9 C10' C11' 84(3) . . . . ?
C8 C9 C10' C11' -96(3) . . . . ?
C4 C5 C13 C15 102.2(4) . . . . ?
C6 C5 C13 C15 -76.3(4) . . . . ?
C4 C5 C13 C14 -131.8(3) . . . . ?
C6 C5 C13 C14 49.7(4) . . . . ?
C1 N1 C16 C17 88.3(3) . . . . ?
C2 N1 C16 C17 -92.2(3) . . . . ?
C1 N1 C16 C21 -92.6(3) . . . . ?
C2 N1 C16 C21 87.0(3) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
N1 C16 C17 C18 178.8(3) . . . . ?
C21 C16 C17 C25 -179.6(3) . . . . ?
N1 C16 C17 C25 -0.5(4) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C25 C17 C18 C19 178.4(4) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
N1 C16 C21 C20 -178.1(3) . . . . ?
C17 C16 C21 C22 -178.0(3) . . . . ?
N1 C16 C21 C22 2.9(4) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
C19 C20 C21 C22 178.4(4) . . . . ?
C16 C21 C22 C23 -127.5(3) . . . . ?
C20 C21 C22 C23 53.5(4) . . . . ?
C16 C21 C22 C24 107.4(4) . . . . ?
C20 C21 C22 C24 -71.5(4) . . . . ?
C16 C17 C25 C26 -117.0(4) . . . . ?
C18 C17 C25 C26 63.8(4) . . . . ?
C16 C17 C25 C27 118.4(4) . . . . ?
C18 C17 C25 C27 -60.9(4) . . . . ?
C30 N4 C28 N3 0.6(3) . . . . ?
C31 N4 C28 N3 -177.0(3) . . . . ?
C30 N4 C28 Mg1 -163.3(2) . . . . ?
C31 N4 C28 Mg1 19.1(5) . . . . ?
C29 N3 C28 N4 -0.7(3) . . . . ?
C36 N3 C28 N4 179.8(3) . . . . ?
C29 N3 C28 Mg1 164.2(2) . . . . ?
C36 N3 C28 Mg1 -15.3(4) . . . . ?
C28 N3 C29 C30 0.5(3) . . . . ?
C36 N3 C29 C30 180.0(3) . . . . ?
C28 N3 C29 C35 179.1(3) . . . . ?
C36 N3 C29 C35 -1.4(5) . . . . ?
N3 C29 C30 N4 -0.1(3) . . . . ?
C35 C29 C30 N4 -178.6(3) . . . . ?
N3 C29 C30 C34 180.0(3) . . . . ?
C35 C29 C30 C34 1.4(6) . . . . ?
C28 N4 C30 C29 -0.3(4) . . . . ?
C31 N4 C30 C29 177.3(3) . . . . ?
C28 N4 C30 C34 179.6(3) . . . . ?
C31 N4 C30 C34 -2.7(5) . . . . ?
C28 N4 C31 C33 63.8(6) . . . . ?
C30 N4 C31 C33 -113.6(4) . . . . ?
C28 N4 C31 C32 -88.3(4) . . . . ?
C30 N4 C31 C32 94.3(5) . . . . ?
C28 N3 C36 C38 109.7(4) . . . . ?
C29 N3 C36 C38 -69.7(4) . . . . ?
C28 N3 C36 C37 -119.0(4) . . . . ?
C29 N3 C36 C37 61.6(4) . . . . ?
C41 N6 C39 N5 1.9(3) . . . . ?
C42 N6 C39 N5 -179.8(3) . . . . ?
C41 N6 C39 Mg1 -153.8(2) . . . . ?
C42 N6 C39 Mg1 24.5(4) . . . . ?
C40 N5 C39 N6 -1.2(3) . . . . ?
C47 N5 C39 N6 -178.7(3) . . . . ?
C40 N5 C39 Mg1 156.9(2) . . . . ?
C47 N5 C39 Mg1 -20.5(4) . . . . ?
C39 N5 C40 C41 0.1(3) . . . . ?
C47 N5 C40 C41 177.3(3) . . . . ?
C39 N5 C40 C46 179.1(3) . . . . ?
C47 N5 C40 C46 -3.6(5) . . . . ?
N5 C40 C41 N6 1.1(3) . . . . ?
C46 C40 C41 N6 -177.9(3) . . . . ?
N5 C40 C41 C45 -177.8(3) . . . . ?
C46 C40 C41 C45 3.1(6) . . . . ?
C39 N6 C41 C40 -1.9(3) . . . . ?
C42 N6 C41 C40 179.7(3) . . . . ?
C39 N6 C41 C45 177.1(3) . . . . ?
C42 N6 C41 C45 -1.3(5) . . . . ?
C39 N6 C42 C44 46.9(4) . . . . ?
C41 N6 C42 C44 -135.0(3) . . . . ?
C39 N6 C42 C43 -84.1(4) . . . . ?
C41 N6 C42 C43 94.1(4) . . . . ?
C39 N5 C47 C49 -119.2(3) . . . . ?
C40 N5 C47 C49 63.8(4) . . . . ?
C39 N5 C47 C48 111.3(3) . . . . ?
C40 N5 C47 C48 -65.7(4) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C56 C50 C51 C52 -177.3(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C56 C50 C55 C54 177.4(7) . . . . ?
C55' C50' C51' C52' 0.0 . . . . ?
C56' C50' C51' C52' 176(2) . . . . ?
C50' C51' C52' C53' 0.0 . . . . ?
C51' C52' C53' C54' 0.0 . . . . ?
C52' C53' C54' C55' 0.0 . . . . ?
C53' C54' C55' C50' 0.0 . . . . ?
C51' C50' C55' C54' 0.0 . . . . ?
C56' C50' C55' C54' -176.8(17) . . . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.036

