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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amcy04_sq
_database_code_depnum_ccdc_archive 'CCDC 1988061'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Mg Na2 O8'
_chemical_formula_sum            'C64 H96 Mg Na2 O8'
_chemical_formula_weight         1063.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.3684(11)
_cell_length_b                   15.6863(16)
_cell_length_c                   18.5667(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3311.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    156(2)
_cell_measurement_reflns_used    3415
_cell_measurement_theta_min      3.1102
_cell_measurement_theta_max      29.9832
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_min  0.54194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7323
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_temperature      156.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.623
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                2829
_reflns_number_total             3269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.16(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.9228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C13 = O2-C16 = O2A-C13A = O2A-C16A
 1.43 with sigma of 0.01
 C13-C14 = C14-C15 = C15-C16 = C13A-C14A = C14A-C15A = C15A-C16A
 1.53 with sigma of 0.01
3. Rigid bond restraints
 O2, C13, C14, C15, C16, O2A, C13A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim O2A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(O2) = Uanis(O2A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C16) = Uanis(C16A)
5. Others
 Sof(O2A)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(O2)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C13A(H13C,
 H13D), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,H16D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.0316(4) Uani 1 4 d S T P A .
Na1 Na 0.500000 0.30292(9) 0.500000 0.0451(4) Uani 1 2 d S T P A .
O1 O 0.43775(16) 0.41346(11) 0.43408(7) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.3768(2) 0.44444(14) 0.37843(11) 0.0277(5) Uani 1 1 d . . . . .
C2 C 0.2561(2) 0.42512(16) 0.36907(12) 0.0337(5) Uani 1 1 d . . . . .
C3 C 0.1972(2) 0.46841(19) 0.31513(15) 0.0434(7) Uani 1 1 d . . . . .
H3 H 0.115359 0.457949 0.309726 0.052 Uiso 1 1 calc R . . . .
C4 C 0.2493(3) 0.52593(18) 0.26847(15) 0.0458(7) Uani 1 1 d . . . . .
C5 C 0.3704(2) 0.53885(16) 0.27302(13) 0.0348(6) Uani 1 1 d . . . . .
C6 C 0.4342(2) 0.49655(17) 0.32699(10) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.1957(3) 0.35609(18) 0.41424(14) 0.0415(6) Uani 1 1 d . . . . .
C8 C 0.2578(3) 0.27105(17) 0.40088(15) 0.0432(6) Uani 1 1 d . . . . .
H8A H 0.248784 0.254860 0.350206 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.222862 0.227002 0.431590 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.341601 0.276816 0.412297 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.0680(3) 0.3424(2) 0.3918(2) 0.0651(10) Uani 1 1 d . . . . .
H9A H 0.064236 0.332422 0.339753 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.021779 0.393165 0.403939 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.035939 0.292902 0.417306 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.1977(3) 0.37712(19) 0.49522(17) 0.0591(9) Uani 1 1 d . . . . .
H10A H 0.278650 0.388898 0.510309 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.166965 0.328502 0.522527 0.089 Uiso 1 1 calc GR . . . .
H10C H 0.148618 0.427344 0.504370 0.089 Uiso 1 1 calc GR . . . .
C11 C 0.1748(3) 0.5721(3) 0.2128(2) 0.0714(12) Uani 1 1 d . . . . .
H11A H 0.209785 0.564630 0.164953 0.107 Uiso 1 1 calc GR . . . .
H11B H 0.171667 0.632985 0.224531 0.107 Uiso 1 1 calc GR . . . .
H11C H 0.094993 0.548530 0.212954 0.107 Uiso 1 1 calc GR . . . .
C12 C 0.4308(3) 0.5965(2) 0.21947(14) 0.0465(7) Uani 1 1 d . . . . .
H12A H 0.438671 0.566858 0.173277 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.508970 0.611829 0.237566 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.383913 0.648370 0.212808 0.070 Uiso 1 1 calc GR . . . .
O2 O 0.5783(6) 0.2114(4) 0.4184(4) 0.0674(14) Uani 0.855(5) 1 d D U . A 1
C13 C 0.6470(5) 0.1350(3) 0.4201(3) 0.0762(13) Uani 0.855(5) 1 d D U . A 1
H13A H 0.603569 0.087319 0.397497 0.091 Uiso 0.855(5) 1 calc R . . A 1
H13B H 0.666227 0.119254 0.470381 0.091 Uiso 0.855(5) 1 calc R . . A 1
C14 C 0.7575(5) 0.1546(3) 0.3784(3) 0.0854(13) Uani 0.855(5) 1 d D U . A 1
H14A H 0.784209 0.104104 0.350921 0.102 Uiso 0.855(5) 1 calc R . . A 1
H14B H 0.821463 0.173099 0.411020 0.102 Uiso 0.855(5) 1 calc R . . A 1
C15 C 0.7223(5) 0.2259(4) 0.3282(3) 0.0851(14) Uani 0.855(5) 1 d D U . A 1
H15A H 0.772272 0.276787 0.335788 0.102 Uiso 0.855(5) 1 calc R . . A 1
H15B H 0.728983 0.207760 0.277245 0.102 Uiso 0.855(5) 1 calc R . . A 1
C16 C 0.5961(5) 0.2444(3) 0.3476(2) 0.0755(13) Uani 0.855(5) 1 d D U . A 1
H16A H 0.581121 0.306523 0.346688 0.091 Uiso 0.855(5) 1 calc R . . A 1
H16B H 0.542178 0.216372 0.313042 0.091 Uiso 0.855(5) 1 calc R . . A 1
O2A O 0.600(5) 0.214(2) 0.423(3) 0.0674(14) Uani 0.145(5) 1 d D U . A 2
C13A C 0.585(3) 0.1234(17) 0.4317(15) 0.0762(13) Uani 0.145(5) 1 d D U . A 2
H13C H 0.502376 0.105316 0.425627 0.091 Uiso 0.145(5) 1 calc R . . A 2
H13D H 0.616403 0.102142 0.478166 0.091 Uiso 0.145(5) 1 calc R . . A 2
C14A C 0.663(3) 0.0985(19) 0.3674(14) 0.0854(13) Uani 0.145(5) 1 d D U . A 2
H14C H 0.723628 0.057352 0.383399 0.102 Uiso 0.145(5) 1 calc R . . A 2
H14D H 0.614119 0.070370 0.330182 0.102 Uiso 0.145(5) 1 calc R . . A 2
C15A C 0.722(3) 0.1767(17) 0.3352(19) 0.0851(14) Uani 0.145(5) 1 d D U . A 2
H15C H 0.716600 0.175391 0.281988 0.102 Uiso 0.145(5) 1 calc R . . A 2
H15D H 0.806658 0.177909 0.348664 0.102 Uiso 0.145(5) 1 calc R . . A 2
C16A C 0.659(3) 0.2558(19) 0.3651(15) 0.0755(13) Uani 0.145(5) 1 d D U . A 2
H16C H 0.714655 0.300049 0.382120 0.091 Uiso 0.145(5) 1 calc R . . A 2
H16D H 0.603275 0.280820 0.330042 0.091 Uiso 0.145(5) 1 calc R . . A 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 Na1 3.0914(14) . ?
Mg1 Na1 3.0913(14) 2_665 ?
Mg1 O1 1.9599(16) 3_656 ?
Mg1 O1 1.9599(16) 2_665 ?
Mg1 O1 1.9600(16) . ?
Mg1 O1 1.9599(16) 4_566 ?
Mg1 C1 2.795(2) 2_665 ?
Mg1 C1 2.795(2) 4_566 ?
Mg1 C1 2.796(2) . ?
Mg1 C1 2.795(2) 3_656 ?
Na1 O1 2.2371(19) 3_656 ?
Na1 O1 2.2372(19) . ?
Na1 O2 2.270(7) . ?
Na1 O2 2.270(7) 3_656 ?
Na1 O2A 2.30(4) 3_656 ?
Na1 O2A 2.30(4) . ?
O1 C1 1.335(3) . ?
C1 C2 1.417(4) . ?
C1 C6 1.416(3) . ?
C2 C3 1.383(4) . ?
C2 C7 1.532(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 C5 1.395(4) . ?
C4 C11 1.520(4) . ?
C5 C6 1.404(3) . ?
C5 C12 1.509(3) . ?
C6 C6 1.499(4) 2_665 ?
C7 C8 1.530(4) . ?
C7 C9 1.525(4) . ?
C7 C10 1.539(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2 C13 1.430(7) . ?
O2 C16 1.426(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.509(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2A C13A 1.435(13) . ?
O2A C16A 1.432(13) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.537(13) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.523(13) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.540(13) . ?
C16A H16C 0.9900 . ?
C16A H16D 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
Na1 Mg1 Na1 180.0 2_665 . ?
O1 Mg1 Na1 46.16(5) . . ?
O1 Mg1 Na1 133.84(5) . 2_665 ?
O1 Mg1 Na1 46.16(5) 2_665 2_665 ?
O1 Mg1 Na1 133.84(5) 3_656 2_665 ?
O1 Mg1 Na1 133.84(5) 2_665 . ?
O1 Mg1 Na1 133.84(5) 4_566 . ?
O1 Mg1 Na1 46.16(5) 4_566 2_665 ?
O1 Mg1 Na1 46.16(5) 3_656 . ?
O1 Mg1 O1 102.72(9) 4_566 3_656 ?
O1 Mg1 O1 92.32(9) 3_656 . ?
O1 Mg1 O1 102.72(9) 2_665 . ?
O1 Mg1 O1 137.67(10) 2_665 3_656 ?
O1 Mg1 O1 92.32(9) 4_566 2_665 ?
O1 Mg1 O1 137.67(10) 4_566 . ?
O1 Mg1 C1 25.72(7) 2_665 2_665 ?
O1 Mg1 C1 117.97(7) . 3_656 ?
O1 Mg1 C1 117.97(7) 2_665 4_566 ?
O1 Mg1 C1 122.63(7) 3_656 2_665 ?
O1 Mg1 C1 25.72(7) 4_566 4_566 ?
O1 Mg1 C1 25.72(7) 3_656 3_656 ?
O1 Mg1 C1 83.84(6) 3_656 4_566 ?
O1 Mg1 C1 122.63(7) 4_566 . ?
O1 Mg1 C1 83.84(6) 4_566 3_656 ?
O1 Mg1 C1 83.84(6) 2_665 . ?
O1 Mg1 C1 25.72(7) . . ?
O1 Mg1 C1 83.84(6) . 2_665 ?
O1 Mg1 C1 122.63(7) . 4_566 ?
O1 Mg1 C1 122.63(7) 2_665 3_656 ?
O1 Mg1 C1 117.97(7) 4_566 2_665 ?
O1 Mg1 C1 117.97(7) 3_656 . ?
C1 Mg1 Na1 108.17(5) 3_656 2_665 ?
C1 Mg1 Na1 108.17(5) 2_665 . ?
C1 Mg1 Na1 108.17(5) 4_566 . ?
C1 Mg1 Na1 71.83(5) 4_566 2_665 ?
C1 Mg1 Na1 71.83(5) 3_656 . ?
C1 Mg1 Na1 71.83(5) 2_665 2_665 ?
C1 Mg1 Na1 108.17(5) . 2_665 ?
C1 Mg1 Na1 71.83(5) . . ?
C1 Mg1 C1 143.67(9) 4_566 2_665 ?
C1 Mg1 C1 72.31(9) 3_656 4_566 ?
C1 Mg1 C1 119.88(9) 3_656 2_665 ?
C1 Mg1 C1 143.67(9) 3_656 . ?
C1 Mg1 C1 119.88(9) 4_566 . ?
C1 Mg1 C1 72.31(9) 2_665 . ?
O1 Na1 Mg1 39.19(5) 3_656 . ?
O1 Na1 Mg1 39.19(5) . . ?
O1 Na1 O1 78.38(9) 3_656 . ?
O1 Na1 O2 104.42(16) 3_656 3_656 ?
O1 Na1 O2 104.42(16) . . ?
O1 Na1 O2 137.01(18) . 3_656 ?
O1 Na1 O2 137.01(18) 3_656 . ?
O1 Na1 O2A 130.8(12) 3_656 . ?
O1 Na1 O2A 130.8(12) . 3_656 ?
O1 Na1 O2A 106.9(10) . . ?
O1 Na1 O2A 106.9(10) 3_656 3_656 ?
O2 Na1 Mg1 129.24(12) 3_656 . ?
O2 Na1 Mg1 129.24(12) . . ?
O2 Na1 O2 101.5(2) . 3_656 ?
O2 Na1 O2A 6.7(16) 3_656 3_656 ?
O2 Na1 O2A 102.9(6) . 3_656 ?
O2A Na1 Mg1 127.5(7) . . ?
O2A Na1 Mg1 127.5(7) 3_656 . ?
O2A Na1 O2A 105.0(13) . 3_656 ?
Mg1 O1 Na1 94.65(6) . . ?
C1 O1 Mg1 114.73(14) . . ?
C1 O1 Na1 150.38(15) . . ?
O1 C1 Mg1 39.55(10) . . ?
O1 C1 C2 121.3(2) . . ?
O1 C1 C6 119.5(2) . . ?
C2 C1 Mg1 130.63(15) . . ?
C6 C1 Mg1 97.68(14) . . ?
C6 C1 C2 119.2(2) . . ?
C1 C2 C7 121.2(2) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C7 121.8(2) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.5(2) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 C11 119.9(2) . . ?
C5 C4 C11 121.5(3) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 C12 119.7(2) . . ?
C6 C5 C12 121.2(2) . . ?
C1 C6 C6 120.1(2) . 2_665 ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C6 118.8(2) . 2_665 ?
C2 C7 C10 112.1(2) . . ?
C8 C7 C2 108.7(2) . . ?
C8 C7 C10 109.8(2) . . ?
C9 C7 C2 112.1(2) . . ?
C9 C7 C8 105.8(2) . . ?
C9 C7 C10 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O2 Na1 136.8(5) . . ?
C16 O2 Na1 116.2(4) . . ?
C16 O2 C13 104.3(5) . . ?
O2 C13 H13A 110.6 . . ?
O2 C13 H13B 110.6 . . ?
O2 C13 C14 105.8(4) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C13 C14 C15 104.3(4) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.3(4) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
O2 C16 C15 106.6(5) . . ?
O2 C16 H16A 110.4 . . ?
O2 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C13A O2A Na1 118(2) . . ?
C16A O2A Na1 115(2) . . ?
C16A O2A C13A 126(4) . . ?
O2A C13A H13C 112.6 . . ?
O2A C13A H13D 112.6 . . ?
O2A C13A C14A 96(3) . . ?
H13C C13A H13D 110.1 . . ?
C14A C13A H13C 112.6 . . ?
C14A C13A H13D 112.6 . . ?
C13A C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
C15A C14A C13A 111(2) . . ?
C15A C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
C14A C15A H15C 110.2 . . ?
C14A C15A H15D 110.2 . . ?
C14A C15A C16A 107(2) . . ?
H15C C15A H15D 108.5 . . ?
C16A C15A H15C 110.2 . . ?
C16A C15A H15D 110.2 . . ?
O2A C16A C15A 97(3) . . ?
O2A C16A H16C 112.4 . . ?
O2A C16A H16D 112.4 . . ?
C15A C16A H16C 112.4 . . ?
C15A C16A H16D 112.4 . . ?
H16C C16A H16D 110.0 . . ?

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
Mg1 O1 C1 C2 -117.4(2) . . . . ?
Mg1 O1 C1 C6 63.6(2) . . . . ?
Mg1 C1 C2 C3 124.1(2) . . . . ?
Mg1 C1 C2 C7 -59.0(3) . . . . ?
Mg1 C1 C6 C5 -136.8(2) . . . . ?
Mg1 C1 C6 C6 46.6(3) . . . 2_665 ?
Na1 O1 C1 Mg1 172.1(4) . . . . ?
Na1 O1 C1 C2 54.7(4) . . . . ?
Na1 O1 C1 C6 -124.2(3) . . . . ?
Na1 O2 C13 C14 -121.4(6) . . . . ?
Na1 O2 C16 C15 127.9(5) . . . . ?
Na1 O2A C13A C14A 177(3) . . . . ?
Na1 O2A C16A C15A 174(3) . . . . ?
O1 C1 C2 C3 172.2(2) . . . . ?
O1 C1 C2 C7 -10.8(3) . . . . ?
O1 C1 C6 C5 -171.9(2) . . . . ?
O1 C1 C6 C6 11.5(4) . . . 2_665 ?
C1 C2 C3 C4 2.8(4) . . . . ?
C1 C2 C7 C8 -59.8(3) . . . . ?
C1 C2 C7 C9 -176.4(2) . . . . ?
C1 C2 C7 C10 61.8(3) . . . . ?
C2 C1 C6 C5 9.1(3) . . . . ?
C2 C1 C6 C6 -167.5(2) . . . 2_665 ?
C2 C3 C4 C5 3.3(4) . . . . ?
C2 C3 C4 C11 -177.9(3) . . . . ?
C3 C2 C7 C8 117.0(3) . . . . ?
C3 C2 C7 C9 0.4(4) . . . . ?
C3 C2 C7 C10 -121.4(3) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 C12 175.8(3) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C6 173.7(3) . . . 2_665 ?
C6 C1 C2 C3 -8.8(3) . . . . ?
C6 C1 C2 C7 168.2(2) . . . . ?
C7 C2 C3 C4 -174.1(3) . . . . ?
C11 C4 C5 C6 178.0(3) . . . . ?
C11 C4 C5 C12 -3.0(5) . . . . ?
C12 C5 C6 C1 178.1(2) . . . . ?
C12 C5 C6 C6 -5.2(4) . . . 2_665 ?
O2 C13 C14 C15 -24.8(6) . . . . ?
C13 O2 C16 C15 -36.6(7) . . . . ?
C13 C14 C15 C16 2.6(6) . . . . ?
C14 C15 C16 O2 20.4(6) . . . . ?
C16 O2 C13 C14 38.2(6) . . . . ?
O2A C13A C14A C15A 6(4) . . . . ?
C13A O2A C16A C15A -15(6) . . . . ?
C13A C14A C15A C16A -15(4) . . . . ?
C14A C15A C16A O2A 16(4) . . . . ?
C16A O2A C13A C14A 7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_amsoa02
_database_code_depnum_ccdc_archive 'CCDC 1988062'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Na4 O8, 2(C0.7 H1.4 O0.2), 0.2(C H2)'
_chemical_formula_sum            'C65.60 H99.20 Na4 O8.40'
_chemical_formula_weight         1114.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.33310(10)
_cell_length_b                   13.33310(10)
_cell_length_c                   37.0015(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6577.81(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16640
_cell_measurement_temperature    123.05(10)
_cell_measurement_theta_max      72.5190
_cell_measurement_theta_min      3.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            25584
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.182
_diffrn_reflns_theta_min         5.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   42.00   1.0000    2.3750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega   65.00  129.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  167.0000  167.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   77.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega  -70.00   30.00   1.0000    2.3750
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  126.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  126.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00  125.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega   86.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   37.0000 -180.0000 82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1054867000
_diffrn_orient_matrix_UB_12      0.0297591000
_diffrn_orient_matrix_UB_13      -0.0131554000
_diffrn_orient_matrix_UB_21      0.0430547000
_diffrn_orient_matrix_UB_22      0.0974127000
_diffrn_orient_matrix_UB_23      -0.0161683000
_diffrn_orient_matrix_UB_31      0.0191438000
_diffrn_orient_matrix_UB_32      -0.0545954000
_diffrn_orient_matrix_UB_33      -0.0360380000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6182
_reflns_number_total             6448
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 2455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6448
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+1.8879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30 = C30-C31 = C31-C32 = C29A-C30A = C30A-C31A = C31A-C32A
 1.53 with sigma of 0.01
 O3-C29 = O3-C32 = O3-C29A = O3-C32A = O4-C28 = O4-C25 = O4-C28A = O4-C25A
 1.43 with sigma of 0.01
 C25-C26 = C26-C27 = C27-C28 = C25A-C26A = C26A-C27A = C27A-C28A
 1.53 with sigma of 0.01
 C1S-C2S = C2S-C3S = C1S-C4S = C2S-C5S = C4S-C5S
 1.53 with sigma of 0.01
 O1S-C4S = O1S-C3S
 1.43 with sigma of 0.01
 C4S-C3S
 2.35 with sigma of 0.02
3. Rigid bond restraints
 O3, C29A, C30A, C31A, C32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim C29A \\sim C30A \\sim C31A \\sim C32A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.02
O4 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C30) = Uanis(C30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
5. Others
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=
 Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=FVAR(1)
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(2)
 Fixed Sof: O1S(0.2) C2S(0.2) H2SA(0.2) H2SB(0.2) C3S(0.2) H3SA(0.2) H3SB(0.2)
 C4S(0.2) H4SA(0.2) H4SB(0.2) C5S(0.1) H5SA(0.1) H5SB(0.1) C1S(0.1) H1SA(0.1)
 H1SB(0.1)
6.a Riding coordinates:
 C1S(H1SA,H1SB)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C29A(H29C,H29D),
 C30A(H30C,H30D), C31A(H31C,H31D), C32A(H32C,H32D), C25A(H25C,H25D), C26A(H26C,
 H26D), C27A(H27C,H27D), C28A(H28C,H28D), C2S(H2SA,H2SB), C3S(H3SA,H3SB),
 C4S(H4SA,H4SB), C5S(H5SA,H5SB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Na1 Na 0.49280(8) 0.50720(8) 0.250000 0.0374(4) Uani 1 2 d S T P . .
Na2 Na 0.33154(8) 0.66846(8) 0.250000 0.0364(4) Uani 1 2 d S T P B .
Na3 Na 0.56778(9) 0.31112(8) 0.27972(3) 0.0367(3) Uani 1 1 d . . . . .
O1 O 0.37759(14) 0.55462(14) 0.28968(5) 0.0330(4) Uani 1 1 d . . . . .
O2 O 0.64076(14) 0.46453(14) 0.27877(5) 0.0309(4) Uani 1 1 d . . . . .
O3 O 0.19160(18) 0.6799(2) 0.21350(7) 0.0542(6) Uani 1 1 d D U . . .
O4 O 0.6601(2) 0.17286(18) 0.29604(8) 0.0612(7) Uani 1 1 d D U . . .
C1 C 0.32996(19) 0.31092(19) 0.33023(7) 0.0291(5) Uani 1 1 d . . . . .
H1 H 0.278972 0.261235 0.331280 0.035 Uiso 1 1 calc R . . . .
C2 C 0.31086(19) 0.39787(19) 0.31060(7) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.38761(19) 0.47241(19) 0.30866(7) 0.0262(5) Uani 1 1 d . . . . .
C4 C 0.47870(19) 0.45484(19) 0.32805(7) 0.0267(5) Uani 1 1 d . . . . .
C5 C 0.49376(19) 0.3667(2) 0.34789(7) 0.0296(5) Uani 1 1 d . . . . .
C6 C 0.4199(2) 0.2925(2) 0.34851(7) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.55721(19) 0.53607(18) 0.32929(7) 0.0263(5) Uani 1 1 d . . . . .
C8 C 0.5485(2) 0.6114(2) 0.35545(7) 0.0302(5) Uani 1 1 d . . . . .
C9 C 0.6243(2) 0.6833(2) 0.35897(7) 0.0318(6) Uani 1 1 d . . . . .
C10 C 0.70918(19) 0.67380(19) 0.33739(7) 0.0290(5) Uani 1 1 d . . . . .
H10 H 0.762017 0.720736 0.340634 0.035 Uiso 1 1 calc R . . . .
C11 C 0.72129(19) 0.59935(18) 0.31124(7) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.64040(18) 0.53145(18) 0.30539(7) 0.0255(5) Uani 1 1 d . . . . .
C13 C 0.4316(2) 0.1958(2) 0.36987(9) 0.0409(7) Uani 1 1 d . . . . .
H13A H 0.487943 0.157177 0.360111 0.061 Uiso 1 1 calc GR . . . .
H13B H 0.369916 0.156234 0.367967 0.061 Uiso 1 1 calc GR . . . .
H13C H 0.444515 0.211807 0.395299 0.061 Uiso 1 1 calc GR . . . .
C14 C 0.5903(2) 0.3529(2) 0.36943(9) 0.0401(7) Uani 1 1 d . . . . .
H14A H 0.610565 0.282338 0.368645 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.578932 0.373047 0.394574 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.643309 0.394605 0.358907 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.4579(2) 0.6130(2) 0.38013(9) 0.0424(7) Uani 1 1 d . . . . .
H15A H 0.468316 0.566067 0.400150 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.398130 0.593211 0.366456 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.448549 0.680882 0.389748 0.064 Uiso 1 1 calc GR . . . .
C16 C 0.6177(2) 0.7687(2) 0.38579(9) 0.0445(7) Uani 1 1 d . . . . .
H16A H 0.611064 0.741482 0.410280 0.067 Uiso 1 1 calc GR . . . .
H16B H 0.559105 0.810272 0.380186 0.067 Uiso 1 1 calc GR . . . .
H16C H 0.678590 0.809623 0.384287 0.067 Uiso 1 1 calc GR . . . .
C17 C 0.20918(19) 0.4158(2) 0.29231(7) 0.0296(5) Uani 1 1 d . . . . .
C18 C 0.1349(2) 0.3298(2) 0.29914(9) 0.0409(7) Uani 1 1 d . . . . .
H18A H 0.161644 0.267582 0.288803 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.070481 0.345602 0.287746 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.125269 0.321202 0.325210 0.061 Uiso 1 1 calc GR . . . .
C19 C 0.2211(2) 0.4261(2) 0.25113(8) 0.0340(6) Uani 1 1 d . . . . .
H19A H 0.275004 0.473897 0.245804 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.158171 0.450422 0.240639 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.237836 0.360645 0.240721 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.1624(2) 0.5124(2) 0.30787(9) 0.0391(6) Uani 1 1 d . . . . .
H20A H 0.145137 0.501866 0.333325 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.101671 0.529279 0.294239 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.210711 0.567587 0.305912 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.81963(19) 0.58875(19) 0.29024(7) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.8039(2) 0.6134(2) 0.24998(7) 0.0352(6) Uani 1 1 d . . . . .
H22A H 0.739549 0.585803 0.241916 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.858326 0.583863 0.235729 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.803742 0.686363 0.246663 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.9010(2) 0.6605(2) 0.30408(9) 0.0375(6) Uani 1 1 d . . . . .
H23A H 0.878846 0.729938 0.300719 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.963204 0.649350 0.290554 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.912946 0.647970 0.329827 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.8608(2) 0.4818(2) 0.29500(8) 0.0352(6) Uani 1 1 d . . . . .
H24A H 0.873989 0.469229 0.320661 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.923296 0.474712 0.281278 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.811443 0.433280 0.286095 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.755(2) 0.1969(18) 0.3123(14) 0.078(2) Uani 0.310(17) 1 d D U . A 1
H25A H 0.744861 0.237969 0.334262 0.093 Uiso 0.310(17) 1 calc R . . A 1
H25B H 0.797140 0.235232 0.295124 0.093 Uiso 0.310(17) 1 calc R . . A 1
C26 C 0.8049(19) 0.0986(18) 0.3218(7) 0.088(3) Uani 0.310(17) 1 d D U . A 1
H26A H 0.849556 0.104767 0.343082 0.106 Uiso 0.310(17) 1 calc R . . A 1
H26B H 0.842559 0.069885 0.301213 0.106 Uiso 0.310(17) 1 calc R . . A 1
C27 C 0.710(2) 0.039(2) 0.3303(7) 0.090(3) Uani 0.310(17) 1 d D U . A 1
H27A H 0.723411 -0.034049 0.329710 0.108 Uiso 0.310(17) 1 calc R . . A 1
H27B H 0.683365 0.056941 0.354462 0.108 Uiso 0.310(17) 1 calc R . . A 1
C28 C 0.637(4) 0.0687(15) 0.3007(12) 0.078(3) Uani 0.310(17) 1 d D U . A 1
H28A H 0.648598 0.030188 0.278267 0.093 Uiso 0.310(17) 1 calc R . . A 1
H28B H 0.566264 0.059232 0.308521 0.093 Uiso 0.310(17) 1 calc R . . A 1
C29 C 0.0879(6) 0.6914(9) 0.2240(3) 0.0571(15) Uani 0.461(9) 1 d D . . B 1
H29A H 0.079286 0.748593 0.240801 0.069 Uiso 0.461(9) 1 calc R . . B 1
H29B H 0.062080 0.629660 0.235644 0.069 Uiso 0.461(9) 1 calc R . . B 1
C30 C 0.036(3) 0.711(3) 0.1881(6) 0.064(3) Uani 0.461(9) 1 d D . . B 1
H30A H -0.036661 0.696016 0.189393 0.077 Uiso 0.461(9) 1 calc R . . B 1
H30B H 0.045709 0.780942 0.179929 0.077 Uiso 0.461(9) 1 calc R . . B 1
C31 C 0.090(2) 0.6372(17) 0.1638(6) 0.062(3) Uani 0.461(9) 1 d D . . B 1
H31A H 0.055301 0.571833 0.163379 0.075 Uiso 0.461(9) 1 calc R . . B 1
H31B H 0.094654 0.663337 0.138796 0.075 Uiso 0.461(9) 1 calc R . . B 1
C32 C 0.194(2) 0.626(3) 0.1800(7) 0.0544(19) Uani 0.461(9) 1 d D . . B 1
H32A H 0.209669 0.554603 0.184134 0.065 Uiso 0.461(9) 1 calc R . . B 1
H32B H 0.245087 0.654894 0.163596 0.065 Uiso 0.461(9) 1 calc R . . B 1
C29A C 0.1041(6) 0.7424(7) 0.2146(2) 0.0571(15) Uani 0.539(9) 1 d D U . B 2
H29C H 0.123452 0.813987 0.213466 0.069 Uiso 0.539(9) 1 calc R . . B 2
H29D H 0.066438 0.730867 0.237297 0.069 Uiso 0.539(9) 1 calc R . . B 2
C30A C 0.040(2) 0.715(2) 0.1820(5) 0.064(3) Uani 0.539(9) 1 d D U . B 2
H30C H -0.032089 0.708928 0.188762 0.077 Uiso 0.539(9) 1 calc R . . B 2
H30D H 0.046446 0.764795 0.162414 0.077 Uiso 0.539(9) 1 calc R . . B 2
C31A C 0.0818(17) 0.6137(13) 0.1706(5) 0.062(3) Uani 0.539(9) 1 d D U . B 2
H31C H 0.054929 0.558044 0.185394 0.075 Uiso 0.539(9) 1 calc R . . B 2
H31D H 0.069871 0.599752 0.144653 0.075 Uiso 0.539(9) 1 calc R . . B 2
C32A C 0.191(2) 0.634(3) 0.1785(6) 0.0544(19) Uani 0.539(9) 1 d D U . B 2
H32C H 0.230233 0.570505 0.178717 0.065 Uiso 0.539(9) 1 calc R . . B 2
H32D H 0.220586 0.679330 0.160132 0.065 Uiso 0.539(9) 1 calc R . . B 2
C25A C 0.7594(8) 0.1755(8) 0.3114(5) 0.078(2) Uani 0.690(17) 1 d D . . A 2
H25C H 0.768918 0.236670 0.326178 0.093 Uiso 0.690(17) 1 calc R . . A 2
H25D H 0.811077 0.173988 0.292196 0.093 Uiso 0.690(17) 1 calc R . . A 2
C26A C 0.7650(11) 0.0826(8) 0.3345(3) 0.088(3) Uani 0.690(17) 1 d D . . A 2
H26C H 0.831970 0.051201 0.332341 0.106 Uiso 0.690(17) 1 calc R . . A 2
H26D H 0.753518 0.099998 0.360228 0.106 Uiso 0.690(17) 1 calc R . . A 2
C27A C 0.6854(9) 0.0118(8) 0.3216(3) 0.090(3) Uani 0.690(17) 1 d D . . A 2
H27C H 0.638771 -0.005860 0.341385 0.108 Uiso 0.690(17) 1 calc R . . A 2
H27D H 0.715548 -0.050412 0.311824 0.108 Uiso 0.690(17) 1 calc R . . A 2
C28A C 0.6321(16) 0.0695(7) 0.2923(5) 0.078(3) Uani 0.690(17) 1 d D . . A 2
H28C H 0.652039 0.044095 0.268218 0.093 Uiso 0.690(17) 1 calc R . . A 2
H28D H 0.558615 0.061989 0.294891 0.093 Uiso 0.690(17) 1 calc R . . A 2
O1S O 1.0697(9) 0.0701(10) 0.2492(3) 0.060(3) Uiso 0.2 1 d D . . C -1
C2S C 0.9429(11) -0.0307(14) 0.2297(5) 0.050(4) Uiso 0.2 1 d D . . C -1
H2SA H 0.931142 -0.101042 0.237157 0.060 Uiso 0.2 1 calc R . . C -1
H2SB H 0.908740 -0.018836 0.206323 0.060 Uiso 0.2 1 calc R . . C -1
C3S C 1.0516(12) -0.0101(13) 0.2266(5) 0.057(4) Uiso 0.2 1 d D . . C -1
H3SA H 1.091212 -0.069236 0.234167 0.069 Uiso 0.2 1 calc R . . C -1
H3SB H 1.069515 0.006986 0.201358 0.069 Uiso 0.2 1 calc R . . C -1
C4S C 0.9923(12) 0.0976(15) 0.2727(5) 0.060(5) Uiso 0.2 1 d D . . C -1
H4SA H 0.980247 0.170838 0.272021 0.071 Uiso 0.2 1 calc R . . C -1
H4SB H 1.007487 0.077268 0.297871 0.071 Uiso 0.2 1 calc R . . C -1
C5S C 0.9052(16) 0.041(2) 0.2582(7) 0.030(7) Uiso 0.1 1 d D . . C -1
H5SA H 0.856099 0.088304 0.247426 0.036 Uiso 0.1 1 calc R . . C -1
H5SB H 0.871616 0.003786 0.277834 0.036 Uiso 0.1 1 calc R . . C -1
C1S C 0.913(5) 0.076(6) 0.2527(19) 0.047(10) Uiso 0.1 1 d D . . D -2
H1SA H 0.913042 0.128830 0.233978 0.057 Uiso 0.1 1 d R . . D -2
H1SB H 0.846422 0.072950 0.264488 0.057 Uiso 0.1 1 d R . . D -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
Na1 Na3 3.0073(17) . ?
Na1 Na3 3.0073(17) 8_665 ?
Na1 O1 2.217(2) 8_665 ?
Na1 O1 2.217(2) . ?
Na1 O2 2.313(2) . ?
Na1 O2 2.313(2) 8_665 ?
Na1 C3 2.626(2) 8_665 ?
Na1 C3 2.626(2) . ?
Na1 C4 2.977(3) 8_665 ?
Na1 C4 2.977(3) . ?
Na1 C12 2.860(2) . ?
Na1 C12 2.860(2) 8_665 ?
Na2 O1 2.199(2) 8_665 ?
Na2 O1 2.199(2) . ?
Na2 O3 2.308(3) 8_665 ?
Na2 O3 2.308(3) . ?
Na3 Na3 3.171(2) 8_665 ?
Na3 O2 2.265(2) . ?
Na3 O2 2.298(2) 8_665 ?
Na3 O4 2.298(3) . ?
Na3 C4 2.878(3) . ?
Na3 C5 2.808(3) . ?
Na3 C22 3.065(3) 8_665 ?
O1 C3 1.309(3) . ?
O2 C12 1.329(3) . ?
O3 C29 1.444(8) . ?
O3 C32 1.433(11) . ?
O3 C29A 1.434(7) . ?
O3 C32A 1.435(10) . ?
O4 C25 1.436(13) . ?
O4 C28 1.434(13) . ?
O4 C25A 1.440(8) . ?
O4 C28A 1.434(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.428(3) . ?
C2 C17 1.534(4) . ?
C3 C4 1.430(4) . ?
C4 C5 1.400(4) . ?
C4 C7 1.507(4) . ?
C5 C6 1.396(4) . ?
C5 C14 1.524(4) . ?
C6 C13 1.520(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.420(4) . ?
C8 C9 1.399(4) . ?
C8 C15 1.515(4) . ?
C9 C10 1.391(4) . ?
C9 C16 1.513(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 C12 1.425(3) . ?
C11 C21 1.531(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.536(4) . ?
C17 C19 1.538(4) . ?
C17 C20 1.543(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.540(4) . ?
C21 C23 1.534(4) . ?
C21 C24 1.538(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.512(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.509(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.529(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.519(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.514(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.508(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.499(9) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.506(8) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O1S C3S 1.379(12) . ?
O1S C4S 1.398(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.479(12) . ?
C2S C5S 1.512(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.484(13) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C1S H1SA 0.9902 . ?
C1S H1SB 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
Na3 Na1 Na3 63.62(6) 8_665 . ?
O1 Na1 Na3 103.65(5) 8_665 8_665 ?
O1 Na1 Na3 103.65(5) . . ?
O1 Na1 Na3 159.94(6) . 8_665 ?
O1 Na1 Na3 159.94(6) 8_665 . ?
O1 Na1 O1 92.49(11) 8_665 . ?
O1 Na1 O2 135.94(7) . 8_665 ?
O1 Na1 O2 110.87(7) 8_665 8_665 ?
O1 Na1 O2 135.94(7) 8_665 . ?
O1 Na1 O2 110.87(7) . . ?
O1 Na1 C3 121.17(9) . 8_665 ?
O1 Na1 C3 29.86(7) 8_665 8_665 ?
O1 Na1 C3 29.86(7) . . ?
O1 Na1 C3 121.17(9) 8_665 . ?
O1 Na1 C4 141.90(9) . 8_665 ?
O1 Na1 C4 51.73(6) 8_665 8_665 ?
O1 Na1 C4 141.90(9) 8_665 . ?
O1 Na1 C4 51.74(6) . . ?
O1 Na1 C12 88.28(7) 8_665 8_665 ?
O1 Na1 C12 126.34(7) 8_665 . ?
O1 Na1 C12 126.34(7) . 8_665 ?
O1 Na1 C12 88.28(7) . . ?
O2 Na1 Na3 48.26(6) . . ?
O2 Na1 Na3 48.26(6) 8_665 8_665 ?
O2 Na1 Na3 49.08(6) 8_665 . ?
O2 Na1 Na3 49.08(6) . 8_665 ?
O2 Na1 O2 78.01(10) . 8_665 ?
O2 Na1 C3 91.81(7) 8_665 8_665 ?
O2 Na1 C3 91.81(7) . . ?
O2 Na1 C3 111.18(8) . 8_665 ?
O2 Na1 C3 111.18(8) 8_665 . ?
O2 Na1 C4 105.19(8) 8_665 . ?
O2 Na1 C4 63.23(7) 8_665 8_665 ?
O2 Na1 C4 105.19(8) . 8_665 ?
O2 Na1 C4 63.23(7) . . ?
O2 Na1 C12 104.89(8) . 8_665 ?
O2 Na1 C12 104.90(8) 8_665 . ?
O2 Na1 C12 27.24(7) . . ?
O2 Na1 C12 27.24(7) 8_665 8_665 ?
C3 Na1 Na3 135.07(8) . 8_665 ?
C3 Na1 Na3 73.84(6) . . ?
C3 Na1 Na3 135.07(8) 8_665 . ?
C3 Na1 Na3 73.84(6) 8_665 8_665 ?
C3 Na1 C3 150.72(13) . 8_665 ?
C3 Na1 C4 159.78(8) 8_665 . ?
C3 Na1 C4 28.70(7) . . ?
C3 Na1 C4 159.78(8) . 8_665 ?
C3 Na1 C4 28.70(7) 8_665 8_665 ?
C3 Na1 C12 78.18(8) . . ?
C3 Na1 C12 78.17(8) 8_665 8_665 ?
C3 Na1 C12 114.24(8) 8_665 . ?
C3 Na1 C12 114.24(8) . 8_665 ?
C4 Na1 Na3 57.48(6) . . ?
C4 Na1 Na3 109.37(7) 8_665 . ?
C4 Na1 Na3 109.37(7) . 8_665 ?
C4 Na1 Na3 57.48(6) 8_665 8_665 ?
C4 Na1 C4 166.08(11) 8_665 . ?
C12 Na1 Na3 66.89(6) 8_665 8_665 ?
C12 Na1 Na3 72.63(6) 8_665 . ?
C12 Na1 Na3 66.89(6) . . ?
C12 Na1 Na3 72.63(6) . 8_665 ?
C12 Na1 C4 121.78(8) . 8_665 ?
C12 Na1 C4 51.30(7) . . ?
C12 Na1 C4 51.30(7) 8_665 8_665 ?
C12 Na1 C4 121.78(8) 8_665 . ?
C12 Na1 C12 132.01(11) 8_665 . ?
O1 Na2 Na1 46.73(6) 8_665 . ?
O1 Na2 Na1 46.73(6) . . ?
O1 Na2 O1 93.45(12) . 8_665 ?
O1 Na2 O3 100.70(8) . 8_665 ?
O1 Na2 O3 131.44(9) . . ?
O1 Na2 O3 131.44(9) 8_665 8_665 ?
O1 Na2 O3 100.70(8) 8_665 . ?
O3 Na2 Na1 128.19(7) . . ?
O3 Na2 Na1 128.19(7) 8_665 . ?
O3 Na2 O3 103.62(14) . 8_665 ?
Na1 Na3 Na3 58.19(3) . 8_665 ?
Na1 Na3 C22 92.39(6) . 8_665 ?
O2 Na3 Na1 49.50(5) 8_665 . ?
O2 Na3 Na1 49.62(5) . . ?
O2 Na3 Na3 46.42(5) . 8_665 ?
O2 Na3 Na3 45.57(5) 8_665 8_665 ?
O2 Na3 O2 79.27(8) . 8_665 ?
O2 Na3 O4 119.88(10) . . ?
O2 Na3 C4 108.79(8) 8_665 . ?
O2 Na3 C4 65.52(8) . . ?
O2 Na3 C5 134.94(9) 8_665 . ?
O2 Na3 C5 85.79(8) . . ?
O2 Na3 C22 69.78(7) 8_665 8_665 ?
O2 Na3 C22 141.69(8) . 8_665 ?
O4 Na3 Na1 166.35(10) . . ?
O4 Na3 Na3 108.54(9) . 8_665 ?
O4 Na3 O2 124.89(10) . 8_665 ?
O4 Na3 C4 126.31(10) . . ?
O4 Na3 C5 99.44(10) . . ?
O4 Na3 C22 96.63(9) . 8_665 ?
C4 Na3 Na1 60.74(6) . . ?
C4 Na3 Na3 107.59(6) . 8_665 ?
C4 Na3 C22 103.33(8) . 8_665 ?
C5 Na3 Na1 88.98(6) . . ?
C5 Na3 Na3 131.89(7) . 8_665 ?
C5 Na3 C4 28.48(8) . . ?
C5 Na3 C22 100.19(9) . 8_665 ?
C22 Na3 Na3 114.05(7) 8_665 8_665 ?
Na2 O1 Na1 87.03(8) . . ?
C3 O1 Na1 92.63(15) . . ?
C3 O1 Na2 164.78(17) . . ?
Na3 O2 Na1 82.12(7) . . ?
Na3 O2 Na1 81.41(7) 8_665 . ?
Na3 O2 Na3 88.01(8) . 8_665 ?
C12 O2 Na1 99.95(15) . . ?
C12 O2 Na3 145.56(17) . 8_665 ?
C12 O2 Na3 126.39(16) . . ?
C29 O3 Na2 128.5(4) . . ?
C32 O3 Na2 117.2(13) . . ?
C32 O3 C29 107.9(13) . . ?
C29A O3 Na2 132.8(4) . . ?
C29A O3 C32A 105.9(12) . . ?
C32A O3 Na2 120.1(11) . . ?
C25 O4 Na3 113.8(10) . . ?
C28 O4 Na3 133.8(18) . . ?
C28 O4 C25 111.0(18) . . ?
C25A O4 Na3 125.2(5) . . ?
C28A O4 Na3 127.3(7) . . ?
C28A O4 C25A 107.5(8) . . ?
C2 C1 H1 118.1 . . ?
C2 C1 C6 123.8(2) . . ?
C6 C1 H1 118.1 . . ?
C1 C2 C3 118.3(2) . . ?
C1 C2 C17 121.5(2) . . ?
C3 C2 C17 120.2(2) . . ?
O1 C3 Na1 57.50(13) . . ?
O1 C3 C2 122.4(2) . . ?
O1 C3 C4 119.6(2) . . ?
C2 C3 Na1 123.17(17) . . ?
C2 C3 C4 118.0(2) . . ?
C4 C3 Na1 89.43(15) . . ?
Na3 C4 Na1 61.79(6) . . ?
C3 C4 Na1 61.87(13) . . ?
C3 C4 Na3 98.50(15) . . ?
C3 C4 C7 119.2(2) . . ?
C5 C4 Na1 134.14(17) . . ?
C5 C4 Na3 73.00(15) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 C7 119.2(2) . . ?
C7 C4 Na1 79.46(14) . . ?
C7 C4 Na3 102.17(15) . . ?
C4 C5 Na3 78.52(15) . . ?
C4 C5 C14 119.7(2) . . ?
C6 C5 Na3 94.33(17) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C14 120.1(2) . . ?
C14 C5 Na3 98.12(18) . . ?
C1 C6 C13 119.3(2) . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C13 122.5(3) . . ?
C4 C7 Na1 71.80(13) . . ?
C8 C7 Na1 136.46(17) . . ?
C8 C7 C4 118.6(2) . . ?
C8 C7 C12 121.8(2) . . ?
C12 C7 Na1 67.61(13) . . ?
C12 C7 C4 119.5(2) . . ?
C7 C8 C15 119.6(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C15 120.7(2) . . ?
C8 C9 C16 122.3(3) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C16 119.5(2) . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.9(2) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 C12 118.0(2) . . ?
C10 C11 C21 121.1(2) . . ?
C12 C11 C21 120.8(2) . . ?
O2 C12 Na1 52.81(12) . . ?
O2 C12 C7 119.6(2) . . ?
O2 C12 C11 122.5(2) . . ?
C7 C12 Na1 85.05(14) . . ?
C7 C12 C11 118.0(2) . . ?
C11 C12 Na1 134.57(17) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 C18 112.4(2) . . ?
C2 C17 C19 111.1(2) . . ?
C2 C17 C20 108.8(2) . . ?
C18 C17 C19 107.2(2) . . ?
C18 C17 C20 107.6(2) . . ?
C19 C17 C20 109.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 C22 110.8(2) . . ?
C11 C21 C23 112.2(2) . . ?
C11 C21 C24 109.5(2) . . ?
C23 C21 C22 106.6(2) . . ?
C23 C21 C24 106.7(2) . . ?
C24 C21 C22 111.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 110.3 . . ?
O4 C25 H25B 110.3 . . ?
O4 C25 C26 107.0(16) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 112.2 . . ?
C25 C26 H26B 112.2 . . ?
C25 C26 C27 98(2) . . ?
H26A C26 H26B 109.8 . . ?
C27 C26 H26A 112.2 . . ?
C27 C26 H26B 112.2 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C28 C27 C26 104(2) . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
O4 C28 C27 101.5(15) . . ?
O4 C28 H28A 111.5 . . ?
O4 C28 H28B 111.5 . . ?
C27 C28 H28A 111.5 . . ?
C27 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
O3 C29 H29A 111.3 . . ?
O3 C29 H29B 111.3 . . ?
O3 C29 C30 102.6(15) . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C29 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
H30A C30 H30B 109.4 . . ?
C31 C30 C29 100.9(17) . . ?
C31 C30 H30A 111.6 . . ?
C31 C30 H30B 111.6 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 C30 105(2) . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
O3 C32 C31 106.0(19) . . ?
O3 C32 H32A 110.5 . . ?
O3 C32 H32B 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O3 C29A H29C 110.3 . . ?
O3 C29A H29D 110.3 . . ?
O3 C29A C30A 107.1(11) . . ?
H29C C29A H29D 108.5 . . ?
C30A C29A H29C 110.3 . . ?
C30A C29A H29D 110.3 . . ?
C29A C30A H30C 111.2 . . ?
C29A C30A H30D 111.2 . . ?
H30C C30A H30D 109.1 . . ?
C31A C30A C29A 103.0(15) . . ?
C31A C30A H30C 111.2 . . ?
C31A C30A H30D 111.2 . . ?
C30A C31A H31C 112.1 . . ?
C30A C31A H31D 112.1 . . ?
H31C C31A H31D 109.7 . . ?
C32A C31A C30A 99(2) . . ?
C32A C31A H31C 112.1 . . ?
C32A C31A H31D 112.1 . . ?
O3 C32A C31A 104.6(17) . . ?
O3 C32A H32C 110.8 . . ?
O3 C32A H32D 110.8 . . ?
C31A C32A H32C 110.8 . . ?
C31A C32A H32D 110.8 . . ?
H32C C32A H32D 108.9 . . ?
O4 C25A H25C 110.9 . . ?
O4 C25A H25D 110.9 . . ?
O4 C25A C26A 104.4(8) . . ?
H25C C25A H25D 108.9 . . ?
C26A C25A H25C 110.9 . . ?
C26A C25A H25D 110.9 . . ?
C25A C26A H26C 110.2 . . ?
C25A C26A H26D 110.2 . . ?
H26C C26A H26D 108.5 . . ?
C27A C26A C25A 107.5(7) . . ?
C27A C26A H26C 110.2 . . ?
C27A C26A H26D 110.2 . . ?
C26A C27A H27C 111.0 . . ?
C26A C27A H27D 111.0 . . ?
C26A C27A C28A 104.0(8) . . ?
H27C C27A H27D 109.0 . . ?
C28A C27A H27C 111.0 . . ?
C28A C27A H27D 111.0 . . ?
O4 C28A C27A 107.4(7) . . ?
O4 C28A H28C 110.2 . . ?
O4 C28A H28D 110.2 . . ?
C27A C28A H28C 110.2 . . ?
C27A C28A H28D 110.2 . . ?
H28C C28A H28D 108.5 . . ?
C3S O1S C4S 116.8(12) . . ?
H2SA C2S H2SB 108.8 . . ?
C3S C2S H2SA 110.7 . . ?
C3S C2S H2SB 110.7 . . ?
C3S C2S C5S 105.2(14) . . ?
C5S C2S H2SA 110.7 . . ?
C5S C2S H2SB 110.7 . . ?
O1S C3S C2S 105.6(12) . . ?
O1S C3S H3SA 110.6 . . ?
O1S C3S H3SB 110.6 . . ?
C2S C3S H3SA 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.8 . . ?
O1S C4S H4SA 111.2 . . ?
O1S C4S H4SB 111.2 . . ?
O1S C4S C5S 102.6(13) . . ?
H4SA C4S H4SB 109.2 . . ?
C5S C4S H4SA 111.2 . . ?
C5S C4S H4SB 111.2 . . ?
C2S C5S H5SA 110.0 . . ?
C2S C5S H5SB 110.0 . . ?
C4S C5S C2S 108.3(15) . . ?
C4S C5S H5SA 110.0 . . ?
C4S C5S H5SB 110.0 . . ?
H5SA C5S H5SB 108.4 . . ?
H1SA C1S H1SB 109.6 . . ?

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
Na1 O1 C3 C2 -111.3(2) . . . . ?
Na1 O1 C3 C4 68.0(2) . . . . ?
Na1 O2 C12 C7 56.3(2) . . . . ?
Na1 O2 C12 C11 -124.2(2) . . . . ?
Na1 C3 C4 Na3 -51.54(10) . . . . ?
Na1 C3 C4 C5 -126.8(2) . . . . ?
Na1 C3 C4 C7 57.6(2) . . . . ?
Na1 C4 C5 Na3 9.8(2) . . . . ?
Na1 C4 C5 C6 -78.6(3) . . . . ?
Na1 C4 C5 C14 102.7(3) . . . . ?
Na1 C4 C7 C8 133.6(2) . . . . ?
Na1 C4 C7 C12 -49.7(2) . . . . ?
Na1 C7 C8 C9 -91.5(3) . . . . ?
Na1 C7 C8 C15 89.6(3) . . . . ?
Na1 C7 C12 O2 -41.69(19) . . . . ?
Na1 C7 C12 C11 138.7(2) . . . . ?
Na2 O1 C3 Na1 88.4(7) . . . . ?
Na2 O1 C3 C2 -23.0(8) . . . . ?
Na2 O1 C3 C4 156.4(6) . . . . ?
Na2 O3 C29 C30 171.2(14) . . . . ?
Na2 O3 C32 C31 173.9(16) . . . . ?
Na2 O3 C29A C30A 178.8(13) . . . . ?
Na2 O3 C32A C31A 154.4(12) . . . . ?
Na3 O2 C12 Na1 89.3(3) 8_665 . . . ?
Na3 O2 C12 Na1 -87.50(16) . . . . ?
Na3 O2 C12 C7 145.6(2) 8_665 . . . ?
Na3 O2 C12 C7 -31.2(3) . . . . ?
Na3 O2 C12 C11 -34.9(4) 8_665 . . . ?
Na3 O2 C12 C11 148.35(19) . . . . ?
Na3 O4 C25 C26 179(2) . . . . ?
Na3 O4 C28 C27 -148.8(15) . . . . ?
Na3 O4 C25A C26A 150.9(7) . . . . ?
Na3 O4 C28A C27A -152.0(9) . . . . ?
Na3 C4 C5 C6 -88.3(2) . . . . ?
Na3 C4 C5 C14 92.9(2) . . . . ?
Na3 C4 C7 Na1 57.86(8) . . . . ?
Na3 C4 C7 C8 -168.52(19) . . . . ?
Na3 C4 C7 C12 8.1(3) . . . . ?
Na3 C5 C6 C1 -82.0(2) . . . . ?
Na3 C5 C6 C13 101.4(3) . . . . ?
O1 C3 C4 Na1 -51.45(19) . . . . ?
O1 C3 C4 Na3 -103.0(2) . . . . ?
O1 C3 C4 C5 -178.2(2) . . . . ?
O1 C3 C4 C7 6.1(4) . . . . ?
O3 C29 C30 C31 41(2) . . . . ?
O3 C29A C30A C31A 17(2) . . . . ?
O4 C25 C26 C27 -33(4) . . . . ?
O4 C25A C26A C27A 20.2(16) . . . . ?
C1 C2 C3 Na1 107.5(2) . . . . ?
C1 C2 C3 O1 177.3(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C1 C2 C17 C18 1.2(4) . . . . ?
C1 C2 C17 C19 -118.9(3) . . . . ?
C1 C2 C17 C20 120.2(3) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C1 C6 C13 178.6(3) . . . . ?
C2 C3 C4 Na1 127.9(2) . . . . ?
C2 C3 C4 Na3 76.4(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C4 C7 -174.5(2) . . . . ?
C3 C2 C17 C18 -176.9(2) . . . . ?
C3 C2 C17 C19 63.0(3) . . . . ?
C3 C2 C17 C20 -57.9(3) . . . . ?
C3 C4 C5 Na3 89.7(2) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C3 C4 C5 C14 -177.5(2) . . . . ?
C3 C4 C7 Na1 -49.2(2) . . . . ?
C3 C4 C7 C8 84.4(3) . . . . ?
C3 C4 C7 C12 -98.9(3) . . . . ?
C4 C5 C6 C1 -2.8(4) . . . . ?
C4 C5 C6 C13 -179.3(3) . . . . ?
C4 C7 C8 C9 175.2(2) . . . . ?
C4 C7 C8 C15 -3.7(4) . . . . ?
C4 C7 C12 Na1 51.6(2) . . . . ?
C4 C7 C12 O2 9.9(3) . . . . ?
C4 C7 C12 C11 -169.7(2) . . . . ?
C5 C4 C7 Na1 135.0(2) . . . . ?
C5 C4 C7 C8 -91.3(3) . . . . ?
C5 C4 C7 C12 85.3(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C1 C2 C17 -177.6(2) . . . . ?
C7 C4 C5 Na3 -94.7(2) . . . . ?
C7 C4 C5 C6 177.0(2) . . . . ?
C7 C4 C5 C14 -1.8(4) . . . . ?
C7 C8 C9 C10 -3.5(4) . . . . ?
C7 C8 C9 C16 177.8(3) . . . . ?
C8 C7 C12 Na1 -131.8(2) . . . . ?
C8 C7 C12 O2 -173.5(2) . . . . ?
C8 C7 C12 C11 6.9(4) . . . . ?
C8 C9 C10 C11 3.0(4) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C9 C10 C11 C21 -175.7(2) . . . . ?
C10 C11 C12 Na1 105.5(3) . . . . ?
C10 C11 C12 O2 173.2(2) . . . . ?
C10 C11 C12 C7 -7.2(3) . . . . ?
C10 C11 C21 C22 -113.5(3) . . . . ?
C10 C11 C21 C23 5.5(3) . . . . ?
C10 C11 C21 C24 123.8(3) . . . . ?
C12 C7 C8 C9 -1.4(4) . . . . ?
C12 C7 C8 C15 179.7(3) . . . . ?
C12 C11 C21 C22 68.3(3) . . . . ?
C12 C11 C21 C23 -172.6(2) . . . . ?
C12 C11 C21 C24 -54.3(3) . . . . ?
C14 C5 C6 C1 176.0(3) . . . . ?
C14 C5 C6 C13 -0.6(4) . . . . ?
C15 C8 C9 C10 175.3(3) . . . . ?
C15 C8 C9 C16 -3.3(4) . . . . ?
C16 C9 C10 C11 -178.3(3) . . . . ?
C17 C2 C3 Na1 -74.4(3) . . . . ?
C17 C2 C3 O1 -4.5(4) . . . . ?
C17 C2 C3 C4 176.1(2) . . . . ?
C21 C11 C12 Na1 -76.3(3) . . . . ?
C21 C11 C12 O2 -8.6(4) . . . . ?
C21 C11 C12 C7 171.0(2) . . . . ?
C25 O4 C28 C27 16(5) . . . . ?
C25 C26 C27 C28 42(4) . . . . ?
C26 C27 C28 O4 -37(4) . . . . ?
C28 O4 C25 C26 11(5) . . . . ?
C29 O3 C32 C31 20(3) . . . . ?
C29 C30 C31 C32 -29(3) . . . . ?
C30 C31 C32 O3 7(3) . . . . ?
C32 O3 C29 C30 -38(2) . . . . ?
C29A O3 C32A C31A -37(2) . . . . ?
C29A C30A C31A C32A -37(2) . . . . ?
C30A C31A C32A O3 46(2) . . . . ?
C32A O3 C29A C30A 12(2) . . . . ?
C25A O4 C28A C27A 29.3(19) . . . . ?
C25A C26A C27A C28A -3.1(17) . . . . ?
C26A C27A C28A O4 -15.4(18) . . . . ?
C28A O4 C25A C26A -30.4(16) . . . . ?
O1S C4S C5S C2S 9(3) . . . . ?
C3S O1S C4S C5S -13(3) . . . . ?
C3S C2S C5S C4S -3(3) . . . . ?
C4S O1S C3S C2S 11(2) . . . . ?
C5S C2S C3S O1S -4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_cy2-221
_database_code_depnum_ccdc_archive 'CCDC 1988063'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;

_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H96 Mg N6 Na2 O2'
_chemical_formula_sum            'C50 H96 Mg N6 Na2 O2'
_chemical_formula_weight         883.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.9924(3)
_cell_length_b                   14.0108(3)
_cell_length_c                   15.4464(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.040(3)
_cell_angle_gamma                90
_cell_volume                     2768.71(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10306
_cell_measurement_temperature    123.25(10)
_cell_measurement_theta_max      73.1860
_cell_measurement_theta_min      4.6590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27167
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.207
_diffrn_reflns_theta_min         4.109
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.25(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   72.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   42.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   69.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  113.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  125.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   12.00  129.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   19.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000   90.0000 139

#__ type_ start__ end____ width___ exp.time_
 11 omega   86.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000   37.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   92.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00  105.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  105.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  116.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   92.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega   40.00  150.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  116.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   94.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   44.00  134.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 24 omega  -72.00   26.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 25 omega   -4.00   42.00   1.0000    1.1950
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 26 omega   35.00  125.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 27 omega  -13.00   77.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 28 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 29 omega   26.00  126.00   1.0000    4.7800
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0984039000
_diffrn_orient_matrix_UB_12      0.0367940000
_diffrn_orient_matrix_UB_13      -0.0322520000
_diffrn_orient_matrix_UB_21      -0.0464595000
_diffrn_orient_matrix_UB_22      0.1014220000
_diffrn_orient_matrix_UB_23      -0.0082615000
_diffrn_orient_matrix_UB_31      0.0513927000
_diffrn_orient_matrix_UB_32      0.0211399000
_diffrn_orient_matrix_UB_33      0.0955799000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.589
_reflns_Friedel_fraction_max     0.562
_reflns_number_gt                7768
_reflns_number_total             8631
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+0.4717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 = C46A-C47A = C45-C46 = C46A-C45A
 1.51 with sigma of 0.01
3. Rigid bond restraints
 C43, C45, C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C43 \\sim C45 \\sim C46 \\sim C47: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C46) = Uanis(C46A)
Uanis(C47) = Uanis(C47A)
Uanis(C45) = Uanis(C45A)
5. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=
 Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B),
  C46A(H46C,H46D), C45A(H45C,H45D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.52886(10) 0.29367(10) 0.56207(10) 0.0333(3) Uani 1 1 d . . . . .
Na1 Na 0.61206(12) 0.39904(12) 0.40812(11) 0.0356(4) Uani 1 1 d . . . . .
Na2 Na 0.42086(14) 0.12142(13) 0.64025(13) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.6160(2) 0.25275(19) 0.4731(2) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.3995(2) 0.2165(2) 0.5197(2) 0.0333(6) Uani 1 1 d . . . . .
N1 N 0.4921(3) 0.5173(3) 0.3054(3) 0.0425(9) Uani 1 1 d . . . . .
N2 N 0.6767(3) 0.4142(3) 0.2615(3) 0.0426(9) Uani 1 1 d . . . . .
N3 N 0.7773(3) 0.4969(3) 0.4345(3) 0.0410(9) Uani 1 1 d . . . . .
N4 N 0.2963(4) 0.1491(3) 0.7435(3) 0.0500(10) Uani 1 1 d . . . . .
N5 N 0.3100(4) -0.0261(3) 0.6369(3) 0.0504(11) Uani 1 1 d . . . . .
N6 N 0.5338(3) -0.0150(3) 0.7251(3) 0.0445(9) Uani 1 1 d . . . . .
C1 C 0.2494(3) 0.2647(3) 0.3006(3) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.185540 0.293480 0.273721 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2720(3) 0.2620(3) 0.3921(3) 0.0368(9) Uani 1 1 d . . . . .
C3 C 0.3667(3) 0.2174(3) 0.4319(3) 0.0321(9) Uani 1 1 d . . . . .
C4 C 0.4300(3) 0.1738(3) 0.3769(3) 0.0354(9) Uani 1 1 d . . . . .
C5 C 0.4048(3) 0.1794(3) 0.2849(3) 0.0370(9) Uani 1 1 d . . . . .
C6 C 0.3137(4) 0.2281(3) 0.2464(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C 0.5220(3) 0.1130(3) 0.4169(3) 0.0329(9) Uani 1 1 d . . . . .
C8 C 0.6147(3) 0.1579(3) 0.4584(3) 0.0322(9) Uani 1 1 d . . . . .
C9 C 0.7058(3) 0.1005(3) 0.4842(3) 0.0338(9) Uani 1 1 d . . . . .
C10 C 0.6949(3) 0.0024(3) 0.4728(3) 0.0365(9) Uani 1 1 d . . . . .
H10 H 0.754902 -0.036306 0.490282 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6026(4) -0.0421(3) 0.4379(3) 0.0374(10) Uani 1 1 d . . . . .
C12 C 0.5141(3) 0.0127(3) 0.4071(3) 0.0369(10) Uani 1 1 d . . . . .
C13 C 0.2859(4) 0.2399(4) 0.1483(4) 0.0501(12) Uani 1 1 d . . . . .
H13A H 0.336415 0.282727 0.127996 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.215609 0.267069 0.133105 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.287730 0.177517 0.119852 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.4767(4) 0.1382(4) 0.2277(4) 0.0441(11) Uani 1 1 d . . . . .
H14A H 0.547489 0.132831 0.261885 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.477698 0.180095 0.177120 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.451657 0.074768 0.207085 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.4142(4) -0.0344(4) 0.3652(4) 0.0473(12) Uani 1 1 d . . . . .
H15A H 0.421509 -0.058693 0.307090 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.357032 0.012083 0.358960 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.398691 -0.087538 0.402193 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.5955(4) -0.1503(3) 0.4321(4) 0.0463(11) Uani 1 1 d . . . . .
H16A H 0.548968 -0.173503 0.471102 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.665216 -0.177901 0.450096 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.567621 -0.169127 0.371467 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.1962(3) 0.3037(3) 0.4483(3) 0.0405(10) Uani 1 1 d . . . . .
C18 C 0.0992(4) 0.3495(4) 0.3908(4) 0.0522(13) Uani 1 1 d . . . . .
H18A H 0.121476 0.401858 0.356333 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.052238 0.374292 0.428766 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.062356 0.301267 0.351026 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.2482(4) 0.3804(4) 0.5110(4) 0.0486(12) Uani 1 1 d . . . . .
H19A H 0.310829 0.353943 0.547736 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.199286 0.402055 0.548543 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.267899 0.434438 0.477108 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.1568(4) 0.2215(4) 0.4995(4) 0.0445(11) Uani 1 1 d . . . . .
H20A H 0.115933 0.176936 0.458222 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.112663 0.247130 0.539430 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.216591 0.187922 0.533681 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.8131(3) 0.1454(3) 0.5205(3) 0.0411(10) Uani 1 1 d . . . . .
C22 C 0.9006(4) 0.0707(4) 0.5390(5) 0.0579(15) Uani 1 1 d . . . . .
H22A H 0.887351 0.028086 0.586156 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.967856 0.102933 0.556986 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.902396 0.033385 0.485621 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.8420(4) 0.2124(4) 0.4494(4) 0.0438(11) Uani 1 1 d . . . . .
H23A H 0.844496 0.175870 0.395671 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.910597 0.241118 0.470434 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.789330 0.262922 0.436688 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.8113(4) 0.2000(4) 0.6031(4) 0.0528(13) Uani 1 1 d . . . . .
H24A H 0.753967 0.246367 0.593350 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.877844 0.233713 0.620201 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.800945 0.155844 0.650018 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.4722(5) -0.1017(4) 0.7249(5) 0.0595(15) Uani 1 1 d . . . . .
H25A H 0.444235 -0.104863 0.780523 0.071 Uiso 1 1 calc R . . . .
H25B H 0.518782 -0.157434 0.723508 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3827(5) -0.1092(4) 0.6492(5) 0.0624(17) Uani 1 1 d . . . . .
H26A H 0.411671 -0.118050 0.594569 0.075 Uiso 1 1 calc R . . . .
H26B H 0.341935 -0.167136 0.657556 0.075 Uiso 1 1 calc R . . . .
C27 C 0.2509(5) -0.0213(4) 0.7091(5) 0.0610(16) Uani 1 1 d . . . . .
H27A H 0.296069 -0.042486 0.764104 0.073 Uiso 1 1 calc R . . . .
H27B H 0.190555 -0.065308 0.696882 0.073 Uiso 1 1 calc R . . . .
C28 C 0.2119(4) 0.0787(4) 0.7217(4) 0.0524(13) Uani 1 1 d . . . . .
H28A H 0.165371 0.098920 0.667051 0.063 Uiso 1 1 calc R . . . .
H28B H 0.169974 0.077815 0.769392 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2530(6) 0.2454(4) 0.7398(4) 0.0623(16) Uani 1 1 d . . . . .
H29A H 0.310070 0.291910 0.751318 0.094 Uiso 1 1 calc GR . . . .
H29B H 0.208158 0.252034 0.784343 0.094 Uiso 1 1 calc GR . . . .
H29C H 0.211649 0.256896 0.681384 0.094 Uiso 1 1 calc GR . . . .
C30 C 0.3586(5) 0.1343(5) 0.8299(4) 0.0631(15) Uani 1 1 d . . . . .
H30A H 0.383903 0.068267 0.834979 0.095 Uiso 1 1 calc GR . . . .
H30B H 0.315697 0.146538 0.875000 0.095 Uiso 1 1 calc GR . . . .
H30C H 0.418391 0.178044 0.838262 0.095 Uiso 1 1 calc GR . . . .
C31 C 0.2401(5) -0.0353(5) 0.5543(5) 0.0652(16) Uani 1 1 d . . . . .
H31A H 0.187647 0.015589 0.548771 0.098 Uiso 1 1 calc GR . . . .
H31B H 0.205130 -0.097511 0.551681 0.098 Uiso 1 1 calc GR . . . .
H31C H 0.279838 -0.030416 0.506054 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.5965(5) -0.0177(5) 0.6544(5) 0.0650(17) Uani 1 1 d . . . . .
H32A H 0.549933 -0.019874 0.597257 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.641102 -0.074613 0.661293 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.640365 0.039540 0.657634 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.6053(6) -0.0070(5) 0.8092(5) 0.0676(17) Uani 1 1 d . . . . .
H33A H 0.646706 0.051566 0.809574 0.101 Uiso 1 1 calc GR . . . .
H33B H 0.652172 -0.062313 0.816997 0.101 Uiso 1 1 calc GR . . . .
H33C H 0.565057 -0.004774 0.857178 0.101 Uiso 1 1 calc GR . . . .
C34 C 0.8313(4) 0.4788(4) 0.3608(4) 0.0477(12) Uani 1 1 d . . . . .
H34A H 0.863386 0.414519 0.367863 0.057 Uiso 1 1 calc R . . . .
H34B H 0.888419 0.525856 0.362525 0.057 Uiso 1 1 calc R . . . .
C35 C 0.7614(4) 0.4842(4) 0.2723(4) 0.0443(11) Uani 1 1 d . . . . .
H35A H 0.730985 0.548996 0.264252 0.053 Uiso 1 1 calc R . . . .
H35B H 0.804105 0.473844 0.225910 0.053 Uiso 1 1 calc R . . . .
C36 C 0.5878(5) 0.4470(4) 0.1948(4) 0.0533(13) Uani 1 1 d . . . . .
H36A H 0.537613 0.393742 0.180924 0.064 Uiso 1 1 calc R . . . .
H36B H 0.614166 0.463337 0.140215 0.064 Uiso 1 1 calc R . . . .
C37 C 0.5305(4) 0.5327(4) 0.2228(4) 0.0527(13) Uani 1 1 d . . . . .
H37A H 0.578065 0.588365 0.229544 0.063 Uiso 1 1 calc R . . . .
H37B H 0.470499 0.547865 0.175869 0.063 Uiso 1 1 calc R . . . .
C38 C 0.4534(5) 0.6094(5) 0.3328(5) 0.0663(16) Uani 1 1 d . . . . .
H38A H 0.416808 0.599205 0.382427 0.099 Uiso 1 1 calc GR . . . .
H38B H 0.405069 0.637502 0.283582 0.099 Uiso 1 1 calc GR . . . .
H38C H 0.512463 0.652732 0.350627 0.099 Uiso 1 1 calc GR . . . .
C39 C 0.4054(5) 0.4512(5) 0.2946(5) 0.0628(16) Uani 1 1 d . . . . .
H39A H 0.428603 0.388765 0.276816 0.094 Uiso 1 1 calc GR . . . .
H39B H 0.349059 0.475163 0.249276 0.094 Uiso 1 1 calc GR . . . .
H39C H 0.379871 0.444883 0.350379 0.094 Uiso 1 1 calc GR . . . .
C40 C 0.7444(5) 0.5968(4) 0.4372(4) 0.0521(13) Uani 1 1 d . . . . .
H40A H 0.694051 0.611585 0.383942 0.078 Uiso 1 1 calc GR . . . .
H40B H 0.805537 0.638478 0.440449 0.078 Uiso 1 1 calc GR . . . .
H40C H 0.711723 0.607058 0.489018 0.078 Uiso 1 1 calc GR . . . .
C41 C 0.8470(5) 0.4756(4) 0.5182(4) 0.0582(14) Uani 1 1 d . . . . .
H41A H 0.808537 0.483537 0.566927 0.087 Uiso 1 1 calc GR . . . .
H41B H 0.906718 0.519340 0.525945 0.087 Uiso 1 1 calc GR . . . .
H41C H 0.872019 0.409674 0.517236 0.087 Uiso 1 1 calc GR . . . .
C42 C 0.7139(6) 0.3220(5) 0.2329(4) 0.0617(15) Uani 1 1 d . . . . .
H42A H 0.774782 0.300828 0.275235 0.093 Uiso 1 1 calc GR . . . .
H42B H 0.733628 0.329351 0.174845 0.093 Uiso 1 1 calc GR . . . .
H42C H 0.658062 0.274403 0.229589 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.5609(4) 0.2567(4) 0.7028(4) 0.0489(12) Uani 1 1 d . U . . .
H43A H 0.496256 0.263224 0.728125 0.059 Uiso 1 1 calc R . . A .
H43B H 0.584981 0.189681 0.710366 0.059 Uiso 1 1 calc R . . A .
C44 C 0.5342(4) 0.4504(3) 0.5516(3) 0.0411(10) Uani 1 1 d . . . . .
H44A H 0.607860 0.471763 0.559066 0.049 Uiso 1 1 calc R . . . .
H44B H 0.498359 0.470492 0.492579 0.049 Uiso 1 1 calc R . . . .
C45 C 0.6457(11) 0.3241(8) 0.7505(7) 0.054(2) Uani 0.698(12) 1 d D U P B 1
H45A H 0.714073 0.295160 0.745891 0.064 Uiso 0.698(12) 1 calc R . P B 1
H45B H 0.640652 0.384175 0.716214 0.064 Uiso 0.698(12) 1 calc R . P B 1
C46 C 0.6504(11) 0.3516(9) 0.8452(6) 0.085(3) Uani 0.698(12) 1 d D U P B 1
H46A H 0.708217 0.397776 0.861849 0.102 Uiso 0.698(12) 1 calc R . P B 1
H46B H 0.584511 0.384391 0.851165 0.102 Uiso 0.698(12) 1 calc R . P B 1
C47 C 0.6664(16) 0.2695(11) 0.9082(11) 0.120(5) Uani 0.698(12) 1 d D U P B 1
H47A H 0.601880 0.232021 0.902442 0.179 Uiso 0.698(12) 1 calc GR . P B 1
H47B H 0.684758 0.293680 0.968392 0.179 Uiso 0.698(12) 1 calc GR . P B 1
H47C H 0.723101 0.228910 0.894806 0.179 Uiso 0.698(12) 1 calc GR . P B 1
C48 C 0.4814(5) 0.4967(4) 0.6215(4) 0.0506(12) Uani 1 1 d . . . . .
H48A H 0.405101 0.495008 0.599976 0.061 Uiso 1 1 calc R . . . .
H48B H 0.495336 0.455732 0.674533 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5092(6) 0.5953(5) 0.6495(5) 0.0698(18) Uani 1 1 d . . . . .
H49A H 0.469289 0.612954 0.696153 0.084 Uiso 1 1 calc R . . . .
H49B H 0.584360 0.596874 0.675837 0.084 Uiso 1 1 calc R . . . .
C50 C 0.4902(10) 0.6669(6) 0.5807(7) 0.104(3) Uani 1 1 d . . . . .
H50A H 0.533401 0.653220 0.536194 0.155 Uiso 1 1 calc GR . . . .
H50B H 0.507967 0.730089 0.606145 0.155 Uiso 1 1 calc GR . . . .
H50C H 0.416194 0.665687 0.553394 0.155 Uiso 1 1 calc GR . . . .
C46A C 0.670(2) 0.284(2) 0.8586(17) 0.085(3) Uani 0.302(12) 1 d D . P B 2
H46C H 0.662933 0.215783 0.871696 0.102 Uiso 0.302(12) 1 calc R . P B 2
H46D H 0.740726 0.304740 0.887486 0.102 Uiso 0.302(12) 1 calc R . P B 2
C47A C 0.591(3) 0.339(3) 0.899(2) 0.120(5) Uani 0.302(12) 1 d D . P B 2
H47D H 0.591980 0.406271 0.881460 0.179 Uiso 0.302(12) 1 calc GR . P B 2
H47E H 0.607758 0.334090 0.962999 0.179 Uiso 0.302(12) 1 calc GR . P B 2
H47F H 0.521127 0.312466 0.878178 0.179 Uiso 0.302(12) 1 calc GR . P B 2
C45A C 0.662(3) 0.296(2) 0.7606(17) 0.054(2) Uani 0.302(12) 1 d D . P B 2
H45C H 0.722937 0.263423 0.742775 0.064 Uiso 0.302(12) 1 calc R . P B 2
H45D H 0.668019 0.364673 0.747629 0.064 Uiso 0.302(12) 1 calc R . 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 Na1 3.146(2) . ?
Mg1 Na2 3.137(2) . ?
Mg1 O1 2.011(3) . ?
Mg1 O2 2.009(3) . ?
Mg1 C3 2.854(5) . ?
Mg1 C8 2.838(4) . ?
Mg1 C43 2.203(6) . ?
Mg1 C44 2.204(5) . ?
Na1 O1 2.279(3) . ?
Na1 N1 2.614(4) . ?
Na1 N2 2.558(4) . ?
Na1 N3 2.520(4) . ?
Na2 O2 2.267(3) . ?
Na2 N4 2.492(5) . ?
Na2 N5 2.514(5) . ?
Na2 N6 2.618(4) . ?
O1 C8 1.348(5) . ?
O2 C3 1.349(5) . ?
N1 C37 1.465(7) . ?
N1 C38 1.474(7) . ?
N1 C39 1.444(7) . ?
N2 C35 1.462(6) . ?
N2 C36 1.481(7) . ?
N2 C42 1.474(7) . ?
N3 C34 1.461(7) . ?
N3 C40 1.465(7) . ?
N3 C41 1.474(7) . ?
N4 C28 1.469(8) . ?
N4 C29 1.459(7) . ?
N4 C30 1.451(8) . ?
N5 C26 1.491(7) . ?
N5 C27 1.462(7) . ?
N5 C31 1.437(9) . ?
N6 C25 1.454(7) . ?
N6 C32 1.473(7) . ?
N6 C33 1.464(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(7) . ?
C1 C6 1.380(7) . ?
C2 C3 1.421(6) . ?
C2 C17 1.537(6) . ?
C3 C4 1.420(6) . ?
C4 C5 1.403(7) . ?
C4 C7 1.510(6) . ?
C5 C6 1.406(7) . ?
C5 C14 1.508(6) . ?
C6 C13 1.504(7) . ?
C7 C8 1.410(6) . ?
C7 C12 1.414(6) . ?
C8 C9 1.428(6) . ?
C9 C10 1.390(6) . ?
C9 C21 1.543(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 C12 1.396(7) . ?
C11 C16 1.520(6) . ?
C12 C15 1.499(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.548(7) . ?
C17 C19 1.524(8) . ?
C17 C20 1.535(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.535(7) . ?
C21 C23 1.541(7) . ?
C21 C24 1.490(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.515(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.539(14) . ?
C43 C45A 1.56(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C48 1.521(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.504(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.498(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.474(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.451(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.501(13) . ?
C46A C45A 1.508(13) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 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
Na2 Mg1 Na1 152.57(7) . . ?
O1 Mg1 Na1 46.25(9) . . ?
O1 Mg1 Na2 112.75(10) . . ?
O1 Mg1 C3 81.14(13) . . ?
O1 Mg1 C8 25.74(11) . . ?
O1 Mg1 C43 125.16(19) . . ?
O1 Mg1 C44 101.86(15) . . ?
O2 Mg1 Na1 112.60(11) . . ?
O2 Mg1 Na2 46.11(10) . . ?
O2 Mg1 O1 99.35(13) . . ?
O2 Mg1 C3 25.36(12) . . ?
O2 Mg1 C8 81.05(13) . . ?
O2 Mg1 C43 101.43(17) . . ?
O2 Mg1 C44 123.19(17) . . ?
C3 Mg1 Na1 87.25(10) . . ?
C3 Mg1 Na2 70.03(9) . . ?
C8 Mg1 Na1 70.56(9) . . ?
C8 Mg1 Na2 87.01(9) . . ?
C8 Mg1 C3 70.49(12) . . ?
C43 Mg1 Na1 145.66(15) . . ?
C43 Mg1 Na2 57.27(15) . . ?
C43 Mg1 C3 126.61(17) . . ?
C43 Mg1 C8 111.98(19) . . ?
C43 Mg1 C44 107.7(2) . . ?
C44 Mg1 Na1 57.17(13) . . ?
C44 Mg1 Na2 144.75(14) . . ?
C44 Mg1 C3 110.51(17) . . ?
C44 Mg1 C8 127.31(16) . . ?
O1 Na1 Mg1 39.59(8) . . ?
O1 Na1 N1 143.38(13) . . ?
O1 Na1 N2 118.60(14) . . ?
O1 Na1 N3 117.74(14) . . ?
N1 Na1 Mg1 120.61(11) . . ?
N2 Na1 Mg1 156.52(12) . . ?
N2 Na1 N1 70.32(14) . . ?
N3 Na1 Mg1 121.90(12) . . ?
N3 Na1 N1 98.88(14) . . ?
N3 Na1 N2 72.30(14) . . ?
O2 Na2 Mg1 39.70(9) . . ?
O2 Na2 N4 115.71(15) . . ?
O2 Na2 N5 118.59(17) . . ?
O2 Na2 N6 144.89(14) . . ?
N4 Na2 Mg1 120.69(13) . . ?
N4 Na2 N5 72.99(16) . . ?
N4 Na2 N6 99.38(15) . . ?
N5 Na2 Mg1 156.55(15) . . ?
N5 Na2 N6 71.28(16) . . ?
N6 Na2 Mg1 120.35(11) . . ?
Mg1 O1 Na1 94.16(12) . . ?
C8 O1 Mg1 113.9(2) . . ?
C8 O1 Na1 144.5(3) . . ?
Mg1 O2 Na2 94.19(14) . . ?
C3 O2 Mg1 115.0(2) . . ?
C3 O2 Na2 143.4(3) . . ?
C37 N1 Na1 111.4(3) . . ?
C37 N1 C38 107.9(4) . . ?
C38 N1 Na1 125.3(4) . . ?
C39 N1 Na1 92.0(3) . . ?
C39 N1 C37 111.8(5) . . ?
C39 N1 C38 107.2(5) . . ?
C35 N2 Na1 108.2(3) . . ?
C35 N2 C36 110.6(4) . . ?
C35 N2 C42 110.0(4) . . ?
C36 N2 Na1 107.8(3) . . ?
C42 N2 Na1 111.6(3) . . ?
C42 N2 C36 108.7(5) . . ?
C34 N3 Na1 106.9(3) . . ?
C34 N3 C40 111.7(4) . . ?
C34 N3 C41 110.1(4) . . ?
C40 N3 Na1 106.3(3) . . ?
C40 N3 C41 107.8(4) . . ?
C41 N3 Na1 114.0(3) . . ?
C28 N4 Na2 106.9(3) . . ?
C29 N4 Na2 114.1(4) . . ?
C29 N4 C28 110.1(5) . . ?
C30 N4 Na2 104.3(3) . . ?
C30 N4 C28 112.9(5) . . ?
C30 N4 C29 108.5(5) . . ?
C26 N5 Na2 106.9(3) . . ?
C27 N5 Na2 108.8(3) . . ?
C27 N5 C26 110.1(5) . . ?
C31 N5 Na2 111.3(4) . . ?
C31 N5 C26 109.3(5) . . ?
C31 N5 C27 110.3(5) . . ?
C25 N6 Na2 110.5(3) . . ?
C25 N6 C32 110.7(5) . . ?
C25 N6 C33 109.3(5) . . ?
C32 N6 Na2 89.0(3) . . ?
C33 N6 Na2 127.0(4) . . ?
C33 N6 C32 108.1(5) . . ?
C2 C1 H1 117.9 . . ?
C6 C1 H1 117.9 . . ?
C6 C1 C2 124.2(4) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 C17 121.3(4) . . ?
C3 C2 C17 121.0(4) . . ?
O2 C3 Mg1 39.66(17) . . ?
O2 C3 C2 122.5(4) . . ?
O2 C3 C4 118.9(4) . . ?
C2 C3 Mg1 128.1(3) . . ?
C4 C3 Mg1 98.6(3) . . ?
C4 C3 C2 118.6(4) . . ?
C3 C4 C7 119.9(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C7 118.3(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C14 120.8(4) . . ?
C6 C5 C14 120.0(4) . . ?
C1 C6 C5 118.5(4) . . ?
C1 C6 C13 120.4(4) . . ?
C5 C6 C13 121.1(4) . . ?
C8 C7 C4 119.1(4) . . ?
C8 C7 C12 122.1(4) . . ?
C12 C7 C4 118.6(4) . . ?
O1 C8 Mg1 40.38(17) . . ?
O1 C8 C7 120.0(4) . . ?
O1 C8 C9 121.5(4) . . ?
C7 C8 Mg1 99.6(3) . . ?
C7 C8 C9 118.4(4) . . ?
C9 C8 Mg1 127.4(3) . . ?
C8 C9 C21 121.6(4) . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 C21 121.0(4) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.1(4) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C16 121.0(4) . . ?
C12 C11 C16 119.4(4) . . ?
C7 C12 C15 121.7(4) . . ?
C11 C12 C7 118.0(4) . . ?
C11 C12 C15 120.3(4) . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 C18 111.8(4) . . ?
C19 C17 C2 111.7(4) . . ?
C19 C17 C18 107.4(4) . . ?
C19 C17 C20 110.6(4) . . ?
C20 C17 C2 108.1(4) . . ?
C20 C17 C18 107.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C9 112.5(4) . . ?
C22 C21 C23 106.4(4) . . ?
C23 C21 C9 107.8(4) . . ?
C24 C21 C9 111.9(4) . . ?
C24 C21 C22 108.2(5) . . ?
C24 C21 C23 109.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 108.7 . . ?
N6 C25 H25B 108.7 . . ?
N6 C25 C26 114.2(5) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N5 C26 C25 115.6(5) . . ?
N5 C26 H26A 108.4 . . ?
N5 C26 H26B 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N5 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
N5 C27 C28 111.9(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N4 C28 C27 113.4(5) . . ?
N4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 108.8 . . ?
N3 C34 H34B 108.8 . . ?
N3 C34 C35 113.8(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
N2 C35 C34 113.1(4) . . ?
N2 C35 H35A 109.0 . . ?
N2 C35 H35B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N2 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
N2 C36 C37 114.2(5) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
N1 C37 C36 113.0(4) . . ?
N1 C37 H37A 109.0 . . ?
N1 C37 H37B 109.0 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Mg1 C43 H43A 109.9 . . ?
Mg1 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 C43 Mg1 108.9(5) . . ?
C45 C43 H43A 109.9 . . ?
C45 C43 H43B 109.9 . . ?
C45A C43 Mg1 118.6(11) . . ?
Mg1 C44 H44A 109.6 . . ?
Mg1 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C48 C44 Mg1 110.4(3) . . ?
C48 C44 H44A 109.6 . . ?
C48 C44 H44B 109.6 . . ?
C43 C45 H45A 106.9 . . ?
C43 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
C46 C45 C43 121.8(11) . . ?
C46 C45 H45A 106.9 . . ?
C46 C45 H45B 106.9 . . ?
C45 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C47 C46 C45 114.3(12) . . ?
C47 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 107.5 . . ?
C44 C48 H48B 107.5 . . ?
H48A C48 H48B 107.0 . . ?
C49 C48 C44 119.3(5) . . ?
C49 C48 H48A 107.5 . . ?
C49 C48 H48B 107.5 . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 C48 115.6(7) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H46C C46A H46D 107.5 . . ?
C47A C46A H46C 108.4 . . ?
C47A C46A H46D 108.4 . . ?
C47A C46A C45A 115(3) . . ?
C45A C46A H46C 108.4 . . ?
C45A C46A H46D 108.4 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C43 C45A H45C 108.3 . . ?
C43 C45A H45D 108.3 . . ?
C46A C45A C43 116(3) . . ?
C46A C45A H45C 108.3 . . ?
C46A C45A H45D 108.3 . . ?
H45C C45A H45D 107.4 . . ?

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
Mg1 O1 C8 C7 67.5(4) . . . . ?
Mg1 O1 C8 C9 -112.3(4) . . . . ?
Mg1 O2 C3 C2 -112.2(4) . . . . ?
Mg1 O2 C3 C4 66.5(4) . . . . ?
Mg1 C3 C4 C5 -138.1(4) . . . . ?
Mg1 C3 C4 C7 46.9(4) . . . . ?
Mg1 C8 C9 C10 125.9(4) . . . . ?
Mg1 C8 C9 C21 -56.0(5) . . . . ?
Mg1 C43 C45 C46 150.2(8) . . . . ?
Mg1 C43 C45A C46A 168.7(18) . . . . ?
Mg1 C44 C48 C49 156.8(5) . . . . ?
Na1 O1 C8 Mg1 -139.2(5) . . . . ?
Na1 O1 C8 C7 -71.7(6) . . . . ?
Na1 O1 C8 C9 108.5(5) . . . . ?
Na1 N1 C37 C36 29.9(5) . . . . ?
Na1 N2 C35 C34 37.7(5) . . . . ?
Na1 N2 C36 C37 49.3(5) . . . . ?
Na1 N3 C34 C35 46.8(5) . . . . ?
Na2 O2 C3 Mg1 -139.8(5) . . . . ?
Na2 O2 C3 C2 108.0(5) . . . . ?
Na2 O2 C3 C4 -73.2(5) . . . . ?
Na2 N4 C28 C27 45.9(5) . . . . ?
Na2 N5 C26 C25 49.3(6) . . . . ?
Na2 N5 C27 C28 39.3(6) . . . . ?
Na2 N6 C25 C26 25.4(6) . . . . ?
O1 C8 C9 C10 174.9(4) . . . . ?
O1 C8 C9 C21 -7.0(6) . . . . ?
O2 C3 C4 C5 -174.4(4) . . . . ?
O2 C3 C4 C7 10.6(6) . . . . ?
N2 C36 C37 N1 -55.9(6) . . . . ?
N3 C34 C35 N2 -61.1(6) . . . . ?
N5 C27 C28 N4 -61.0(7) . . . . ?
N6 C25 C26 N5 -53.1(7) . . . . ?
C1 C2 C3 Mg1 126.8(4) . . . . ?
C1 C2 C3 O2 175.5(4) . . . . ?
C1 C2 C3 C4 -3.3(6) . . . . ?
C1 C2 C17 C18 -2.1(6) . . . . ?
C1 C2 C17 C19 -122.5(5) . . . . ?
C1 C2 C17 C20 115.7(5) . . . . ?
C2 C1 C6 C5 4.4(7) . . . . ?
C2 C1 C6 C13 -176.0(5) . . . . ?
C2 C3 C4 C5 4.4(6) . . . . ?
C2 C3 C4 C7 -170.6(4) . . . . ?
C3 C2 C17 C18 179.4(4) . . . . ?
C3 C2 C17 C19 59.0(6) . . . . ?
C3 C2 C17 C20 -62.9(5) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C3 C4 C5 C14 175.9(4) . . . . ?
C3 C4 C7 C8 -77.1(5) . . . . ?
C3 C4 C7 C12 106.4(5) . . . . ?
C4 C5 C6 C1 -3.2(6) . . . . ?
C4 C5 C6 C13 177.2(4) . . . . ?
C4 C7 C8 Mg1 46.8(4) . . . . ?
C4 C7 C8 O1 9.4(6) . . . . ?
C4 C7 C8 C9 -170.8(4) . . . . ?
C4 C7 C12 C11 174.7(4) . . . . ?
C4 C7 C12 C15 -5.4(6) . . . . ?
C5 C4 C7 C8 107.7(5) . . . . ?
C5 C4 C7 C12 -68.8(5) . . . . ?
C6 C1 C2 C3 -1.0(7) . . . . ?
C6 C1 C2 C17 -179.6(4) . . . . ?
C7 C4 C5 C6 174.0(4) . . . . ?
C7 C4 C5 C14 -9.0(6) . . . . ?
C7 C8 C9 C10 -4.9(6) . . . . ?
C7 C8 C9 C21 173.2(4) . . . . ?
C8 C7 C12 C11 -1.7(6) . . . . ?
C8 C7 C12 C15 178.2(4) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C8 C9 C21 C22 -176.8(5) . . . . ?
C8 C9 C21 C23 -59.7(6) . . . . ?
C8 C9 C21 C24 61.2(6) . . . . ?
C9 C10 C11 C12 3.4(7) . . . . ?
C9 C10 C11 C16 -176.6(4) . . . . ?
C10 C9 C21 C22 1.3(7) . . . . ?
C10 C9 C21 C23 118.3(5) . . . . ?
C10 C9 C21 C24 -120.8(5) . . . . ?
C10 C11 C12 C7 -2.8(6) . . . . ?
C10 C11 C12 C15 177.3(4) . . . . ?
C12 C7 C8 Mg1 -136.8(4) . . . . ?
C12 C7 C8 O1 -174.2(4) . . . . ?
C12 C7 C8 C9 5.6(6) . . . . ?
C14 C5 C6 C1 179.8(4) . . . . ?
C14 C5 C6 C13 0.2(7) . . . . ?
C16 C11 C12 C7 177.3(4) . . . . ?
C16 C11 C12 C15 -2.7(7) . . . . ?
C17 C2 C3 Mg1 -54.6(5) . . . . ?
C17 C2 C3 O2 -6.0(6) . . . . ?
C17 C2 C3 C4 175.3(4) . . . . ?
C21 C9 C10 C11 -177.6(4) . . . . ?
C26 N5 C27 C28 156.2(5) . . . . ?
C27 N5 C26 C25 -68.7(7) . . . . ?
C29 N4 C28 C27 170.4(5) . . . . ?
C30 N4 C28 C27 -68.2(6) . . . . ?
C31 N5 C26 C25 170.0(5) . . . . ?
C31 N5 C27 C28 -83.0(6) . . . . ?
C32 N6 C25 C26 -71.5(6) . . . . ?
C33 N6 C25 C26 169.5(5) . . . . ?
C35 N2 C36 C37 -68.7(6) . . . . ?
C36 N2 C35 C34 155.5(4) . . . . ?
C38 N1 C37 C36 171.0(5) . . . . ?
C39 N1 C37 C36 -71.4(6) . . . . ?
C40 N3 C34 C35 -69.0(5) . . . . ?
C41 N3 C34 C35 171.2(4) . . . . ?
C42 N2 C35 C34 -84.4(5) . . . . ?
C42 N2 C36 C37 170.4(5) . . . . ?
C43 C45 C46 C47 61.3(16) . . . . ?
C44 C48 C49 C50 59.8(9) . . . . ?
C47A C46A C45A C43 -65(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END





_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
