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

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

data_calum1b
_database_code_depnum_ccdc_archive 'CCDC 1900501'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy' 'University of Strathclyde'
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H92 Mg2 N6 Na2 O4, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H108 Mg2 N6 Na2 O6'
_chemical_formula_weight         1032.06
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6474(5)
_cell_length_b                   11.7398(7)
_cell_length_c                   23.4025(8)
_cell_angle_alpha                100.805(4)
_cell_angle_beta                 94.008(3)
_cell_angle_gamma                106.319(4)
_cell_volume                     2991.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13875
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      73.1413
_cell_measurement_theta_min      3.8761
_cell_measurement_wavelength     1.5418
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.290
_diffrn_reflns_theta_min         5.824
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 16.0268
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega -112.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -50.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -132.0000   -6.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -16.00   25.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   65.0000 -141.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega  -12.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   80.0000 -111.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  124.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   71.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  150.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega   63.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -90.0000 81

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -115.0000   24.0000 64

#__ type_ start__ end____ width___ exp.time_
 16 omega   98.00  145.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  135.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   88.00  132.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   82.00  139.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 21 omega   93.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   57.00  131.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
 24 omega   89.00  128.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 25 omega   51.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -136.0000   -4.0000 76

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  126.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 27 omega   90.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  132.0000 -117.0000 82

#__ type_ start__ end____ width___ exp.time_
 28 omega   64.00   91.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -113.0000   46.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   88.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 30 omega   58.00  139.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 31 omega   88.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 32 omega   41.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -120.0000  105.0000 78

#__ type_ start__ end____ width___ exp.time_
 33 omega -113.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -79.0000 -141.0000 102

#__ type_ start__ end____ width___ exp.time_
 34 omega  -16.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 35 omega  -16.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 36 omega  -16.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 37 omega   24.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   80.0000  161.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   25.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -12.0000 102

#__ type_ start__ end____ width___ exp.time_
 39 omega   28.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   73.0000   80.0000 97

#__ type_ start__ end____ width___ exp.time_
 40 omega   29.00  125.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   71.0000  -72.0000 96

#__ type_ start__ end____ width___ exp.time_
 41 omega  -16.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 42 omega   90.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 43 omega   90.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 44 omega   78.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 45 omega   78.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
 46 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 47 omega   78.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 48 omega   90.00  140.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 49 omega   40.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -115.0000   76.0000 77

#__ type_ start__ end____ width___ exp.time_
 50 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 96
;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0806498000
_diffrn_orient_matrix_UB_12      -0.0367070000
_diffrn_orient_matrix_UB_13      -0.0595263000
_diffrn_orient_matrix_UB_21      -0.1113912000
_diffrn_orient_matrix_UB_22      -0.0014841000
_diffrn_orient_matrix_UB_23      0.0320274000
_diffrn_orient_matrix_UB_31      0.0201662000
_diffrn_orient_matrix_UB_32      0.1351658000
_diffrn_orient_matrix_UB_33      -0.0006670000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9231
_reflns_number_total             11830
_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 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.020
_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)+(0.0996P)²+0.9844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1752
_refine_special_details          
;
PLATON reports potential I symmetry and/or cell doubling. This has been investigated and rejected. 
The diffraction data has significant reflection intensities where there should
be systematic absence for I-centring. 
Solutions with a, b and c halved all give highly disordered or
chemically impossible solutions. We conclude that this is a pseudo-symmetrical
arrangement consistent with the slightly lower average intensities seen for reflections 
with h+k+l = odd
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.22562(5) 0.74517(5) 0.18710(2) 0.02825(15) Uani 1 1 d . . . . .
Mg2 Mg 0.25996(5) 0.75330(5) 0.31519(2) 0.02802(15) Uani 1 1 d . . . . .
Na1 Na 0.26722(6) 0.67474(7) 0.43170(3) 0.03682(18) Uani 1 1 d . . . . .
Na4 Na 0.23055(6) 0.83791(7) 0.07494(3) 0.03590(18) Uani 1 1 d . . . . .
O1 O 0.23161(14) 0.47043(14) 0.43747(7) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.28614(13) 0.70163(14) 0.53490(6) 0.0468(4) Uani 1 1 d . . . . .
O3 O 0.22069(14) 0.81110(14) -0.02762(6) 0.0493(4) Uani 1 1 d . . . . .
O4 O 0.26125(13) 1.04328(13) 0.07352(7) 0.0483(4) Uani 1 1 d . . . . .
N1 N 0.19329(13) 0.61111(13) 0.23954(6) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.28524(13) 0.88751(13) 0.26318(6) 0.0301(3) Uani 1 1 d . . . . .
N3 N 0.34514(13) 0.73203(14) 0.12677(6) 0.0323(3) Uani 1 1 d . . . . .
N4 N 0.07643(13) 0.74597(14) 0.13325(6) 0.0328(3) Uani 1 1 d . . . . .
N5 N 0.41351(13) 0.75527(14) 0.36667(6) 0.0329(3) Uani 1 1 d . . . . .
N6 N 0.14494(13) 0.76865(14) 0.37799(6) 0.0327(3) Uani 1 1 d . . . . .
C1 C 0.1439(2) 0.35722(19) 0.41296(9) 0.0462(5) Uani 1 1 d . . . . .
H1A H 0.095193 0.362577 0.377714 0.055 Uiso 1 1 calc R . . . .
H1B H 0.089200 0.331847 0.441844 0.055 Uiso 1 1 calc R . . . .
C2 C 0.2153(3) 0.2671(3) 0.39674(11) 0.0728(8) Uani 1 1 d . . . . .
H2A H 0.212780 0.243309 0.353682 0.087 Uiso 1 1 calc R . . . .
H2B H 0.183959 0.193245 0.412406 0.087 Uiso 1 1 calc R . . . .
C3 C 0.3440(3) 0.3404(3) 0.42638(14) 0.0818(10) Uani 1 1 d . . . . .
H3A H 0.381584 0.290300 0.446523 0.098 Uiso 1 1 calc R . . . .
H3B H 0.395660 0.371179 0.397371 0.098 Uiso 1 1 calc R . . . .
C4 C 0.3250(2) 0.4425(3) 0.46930(14) 0.0719(8) Uani 1 1 d . . . . .
H4A H 0.299132 0.416657 0.505480 0.086 Uiso 1 1 calc R . . . .
H4B H 0.399063 0.512807 0.479751 0.086 Uiso 1 1 calc R . . . .
C5 C 0.1850(2) 0.6355(3) 0.56006(11) 0.0677(8) Uani 1 1 d . . . . .
H5A H 0.150037 0.551858 0.536140 0.081 Uiso 1 1 calc R . . . .
H5B H 0.121577 0.676698 0.561440 0.081 Uiso 1 1 calc R . . . .
C6 C 0.2311(2) 0.6321(2) 0.61997(10) 0.0628(7) Uani 1 1 d . . . . .
H6A H 0.241635 0.551768 0.621094 0.075 Uiso 1 1 calc R . . . .
H6B H 0.174945 0.648750 0.648018 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3513(2) 0.7308(3) 0.63468(10) 0.0643(7) Uani 1 1 d . . . . .
H7A H 0.353250 0.789879 0.671270 0.077 Uiso 1 1 calc R . . . .
H7B H 0.418377 0.695628 0.639462 0.077 Uiso 1 1 calc R . . . .
C8 C 0.3601(2) 0.7903(2) 0.58332(9) 0.0530(6) Uani 1 1 d . . . . .
H8A H 0.331123 0.862657 0.591140 0.064 Uiso 1 1 calc R . . . .
H8B H 0.444749 0.816179 0.575162 0.064 Uiso 1 1 calc R . . . .
C9 C 0.26241(17) 0.52441(17) 0.22678(8) 0.0360(4) Uani 1 1 d . . . . .
H9A H 0.349548 0.569615 0.233800 0.043 Uiso 1 1 calc R . . . .
H9B H 0.242172 0.483409 0.184773 0.043 Uiso 1 1 calc R . . . .
C10 C 0.06454(16) 0.54288(17) 0.22966(8) 0.0341(4) Uani 1 1 d . . . . .
H10A H 0.041666 0.503154 0.187571 0.041 Uiso 1 1 calc R . . . .
H10B H 0.017373 0.600603 0.239110 0.041 Uiso 1 1 calc R . . . .
C11 C 0.03055(18) 0.44565(17) 0.26624(8) 0.0377(4) Uani 1 1 d . . . . .
H11A H 0.046018 0.485073 0.308470 0.045 Uiso 1 1 calc R . . . .
H11B H -0.056512 0.400889 0.256384 0.045 Uiso 1 1 calc R . . . .
C12 C 0.10424(19) 0.35695(17) 0.25402(9) 0.0406(4) Uani 1 1 d . . . . .
H12A H 0.087346 0.299062 0.280385 0.049 Uiso 1 1 calc R . . . .
H12B H 0.081472 0.309980 0.212993 0.049 Uiso 1 1 calc R . . . .
C13 C 0.23790(19) 0.42751(18) 0.26409(9) 0.0405(4) Uani 1 1 d . . . . .
H13A H 0.285861 0.371081 0.253245 0.049 Uiso 1 1 calc R . . . .
H13B H 0.262513 0.467095 0.306122 0.049 Uiso 1 1 calc R . . . .
C14 C 0.41079(16) 0.96170(16) 0.26542(8) 0.0337(4) Uani 1 1 d . . . . .
H14A H 0.460420 0.907371 0.253667 0.040 Uiso 1 1 calc R . . . .
H14B H 0.441949 1.006481 0.306324 0.040 Uiso 1 1 calc R . . . .
C15 C 0.42464(19) 1.05300(17) 0.22543(8) 0.0396(4) Uani 1 1 d . . . . .
H15A H 0.510382 1.101884 0.229459 0.047 Uiso 1 1 calc R . . . .
H15B H 0.399712 1.008629 0.184051 0.047 Uiso 1 1 calc R . . . .
C16 C 0.3476(2) 1.13713(18) 0.24144(9) 0.0438(5) Uani 1 1 d . . . . .
H16A H 0.379247 1.189698 0.280887 0.053 Uiso 1 1 calc R . . . .
H16B H 0.350840 1.189989 0.212849 0.053 Uiso 1 1 calc R . . . .
C17 C 0.21748(19) 1.06112(18) 0.24094(8) 0.0413(4) Uani 1 1 d . . . . .
H17A H 0.182510 1.016507 0.200402 0.050 Uiso 1 1 calc R . . . .
H17B H 0.168731 1.114980 0.254976 0.050 Uiso 1 1 calc R . . . .
C18 C 0.21406(17) 0.97052(17) 0.28081(8) 0.0350(4) Uani 1 1 d . . . . .
H18A H 0.245166 1.016317 0.321571 0.042 Uiso 1 1 calc R . . . .
H18B H 0.129221 0.922071 0.280308 0.042 Uiso 1 1 calc R . . . .
C19 C 0.32288(17) 0.60597(17) 0.09560(8) 0.0367(4) Uani 1 1 d . . . . .
H19A H 0.236036 0.562075 0.093199 0.044 Uiso 1 1 calc R . . . .
H19B H 0.368699 0.566370 0.118460 0.044 Uiso 1 1 calc R . . . .
C20 C 0.35869(18) 0.59432(19) 0.03344(8) 0.0413(4) Uani 1 1 d . . . . .
H20A H 0.342620 0.507460 0.014757 0.050 Uiso 1 1 calc R . . . .
H20B H 0.310178 0.629428 0.009368 0.050 Uiso 1 1 calc R . . . .
C21 C 0.49258(19) 0.66142(19) 0.03661(9) 0.0443(5) Uani 1 1 d . . . . .
H21A H 0.541235 0.617096 0.054443 0.053 Uiso 1 1 calc R . . . .
H21B H 0.513371 0.664055 -0.003517 0.053 Uiso 1 1 calc R . . . .
C22 C 0.52273(18) 0.79059(19) 0.07303(9) 0.0444(5) Uani 1 1 d . . . . .
H22A H 0.486200 0.839443 0.051473 0.053 Uiso 1 1 calc R . . . .
H22B H 0.611280 0.828625 0.079440 0.053 Uiso 1 1 calc R . . . .
C23 C 0.47494(16) 0.79007(18) 0.13243(8) 0.0373(4) Uani 1 1 d . . . . .
H23A H 0.516908 0.746874 0.155044 0.045 Uiso 1 1 calc R . . . .
H23B H 0.494056 0.874937 0.154815 0.045 Uiso 1 1 calc R . . . .
C25 C 0.01976(18) 0.64544(19) 0.08404(9) 0.0437(5) Uani 1 1 d . . . . .
H25A H -0.028522 0.576056 0.099027 0.052 Uiso 1 1 calc R . . . .
H25B H 0.083447 0.619534 0.064200 0.052 Uiso 1 1 calc R . . . .
C26 C -0.06235(18) 0.6761(2) 0.03892(9) 0.0496(5) Uani 1 1 d . . . . .
H26A H -0.013666 0.740780 0.021170 0.060 Uiso 1 1 calc R . . . .
H26B H -0.100037 0.603236 0.007218 0.060 Uiso 1 1 calc R . . . .
C27 C -0.16005(18) 0.7186(2) 0.06800(9) 0.0463(5) Uani 1 1 d . . . . .
H27A H -0.205198 0.748865 0.039886 0.056 Uiso 1 1 calc R . . . .
H27B H -0.217501 0.649414 0.079437 0.056 Uiso 1 1 calc R . . . .
C28 C -0.10457(19) 0.8190(2) 0.12188(9) 0.0477(5) Uani 1 1 d . . . . .
H28A H -0.169277 0.837536 0.143694 0.057 Uiso 1 1 calc R . . . .
H28B H -0.059341 0.893573 0.109724 0.057 Uiso 1 1 calc R . . . .
C29 C -0.01967(17) 0.7807(2) 0.16163(9) 0.0423(5) Uani 1 1 d . . . . .
H29A H 0.017089 0.848840 0.195726 0.051 Uiso 1 1 calc R . . . .
H29B H -0.067559 0.711267 0.176701 0.051 Uiso 1 1 calc R . . . .
C30 C 0.49380(18) 0.6838(2) 0.35015(9) 0.0464(5) Uani 1 1 d . . . . .
H30A H 0.544873 0.720209 0.322227 0.056 Uiso 1 1 calc R . . . .
H30B H 0.444950 0.600643 0.329664 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5756(2) 0.6753(2) 0.40247(12) 0.0570(6) Uani 1 1 d . . . . .
H31A H 0.525482 0.633161 0.429153 0.068 Uiso 1 1 calc R . . . .
H31B H 0.629437 0.627251 0.388303 0.068 Uiso 1 1 calc R . . . .
C32 C 0.65043(18) 0.8004(2) 0.43543(9) 0.0466(5) Uani 1 1 d . . . . .
H32A H 0.709967 0.837611 0.410907 0.056 Uiso 1 1 calc R . . . .
H32B H 0.695101 0.794267 0.471729 0.056 Uiso 1 1 calc R . . . .
C33 C 0.56927(18) 0.8801(2) 0.45098(9) 0.0476(5) Uani 1 1 d . . . . .
H33A H 0.619090 0.964686 0.468312 0.057 Uiso 1 1 calc R . . . .
H33B H 0.517873 0.849962 0.480207 0.057 Uiso 1 1 calc R . . . .
C34 C 0.48993(17) 0.87664(18) 0.39519(9) 0.0416(4) Uani 1 1 d . . . . .
H34A H 0.438202 0.929533 0.405337 0.050 Uiso 1 1 calc R . . . .
H34B H 0.542524 0.910362 0.367143 0.050 Uiso 1 1 calc R . . . .
C35 C 0.01442(17) 0.72500(19) 0.36534(9) 0.0396(4) Uani 1 1 d . . . . .
H35A H -0.009261 0.644823 0.337756 0.048 Uiso 1 1 calc R . . . .
H35B H -0.013369 0.781771 0.345518 0.048 Uiso 1 1 calc R . . . .
C36 C -0.04956(19) 0.7124(2) 0.41958(10) 0.0498(5) Uani 1 1 d . . . . .
H36A H -0.137995 0.684192 0.407934 0.060 Uiso 1 1 calc R . . . .
H36B H -0.027254 0.651174 0.438147 0.060 Uiso 1 1 calc R . . . .
C37 C -0.01443(18) 0.8337(2) 0.46325(9) 0.0435(5) Uani 1 1 d . . . . .
H37A H -0.047972 0.891447 0.447025 0.052 Uiso 1 1 calc R . . . .
H37B H -0.048508 0.822633 0.500117 0.052 Uiso 1 1 calc R . . . .
C38 C 0.12191(18) 0.8851(2) 0.47594(9) 0.0463(5) Uani 1 1 d . . . . .
H38A H 0.154558 0.834278 0.497884 0.056 Uiso 1 1 calc R . . . .
H38B H 0.144462 0.968579 0.500394 0.056 Uiso 1 1 calc R . . . .
C39 C 0.17542(19) 0.8874(2) 0.41806(10) 0.0452(5) Uani 1 1 d . . . . .
C40 C 0.1567(2) 0.7138(2) -0.07581(9) 0.0538(6) Uani 1 1 d . . . . .
H40A H 0.070700 0.683150 -0.070511 0.065 Uiso 1 1 calc R . . . .
H40B H 0.192217 0.645894 -0.079125 0.065 Uiso 1 1 calc R . . . .
C41 C 0.1690(3) 0.7667(3) -0.12915(11) 0.0726(8) Uani 1 1 d . . . . .
H41A H 0.097890 0.793197 -0.138964 0.087 Uiso 1 1 calc R . . . .
H41B H 0.176953 0.706368 -0.163172 0.087 Uiso 1 1 calc R . . . .
C42 C 0.2808(3) 0.8731(3) -0.11350(11) 0.0721(8) Uani 1 1 d . . . . .
H42A H 0.345610 0.856908 -0.135963 0.087 Uiso 1 1 calc R . . . .
H42B H 0.264570 0.947001 -0.121960 0.087 Uiso 1 1 calc R . . . .
C43 C 0.3153(3) 0.8880(3) -0.05111(11) 0.0888(11) Uani 1 1 d . . . . .
H43A H 0.390693 0.866463 -0.044560 0.107 Uiso 1 1 calc R . . . .
H43B H 0.329951 0.973897 -0.031051 0.107 Uiso 1 1 calc R . . . .
C44 C 0.3557(2) 1.15589(19) 0.08421(9) 0.0468(5) Uani 1 1 d . . . . .
H44A H 0.398205 1.162720 0.049229 0.056 Uiso 1 1 calc R . . . .
H44B H 0.414939 1.161054 0.117800 0.056 Uiso 1 1 calc R . . . .
C45 C 0.2975(3) 1.2568(2) 0.09772(11) 0.0673(8) Uani 1 1 d . . . . .
H45A H 0.327262 1.306265 0.137950 0.081 Uiso 1 1 calc R . . . .
H45B H 0.313893 1.310545 0.069412 0.081 Uiso 1 1 calc R . . . .
C46 C 0.1646(3) 1.1893(3) 0.09177(15) 0.0911(12) Uani 1 1 d . . . . .
H46A H 0.138699 1.180210 0.130494 0.109 Uiso 1 1 calc R . . . .
H46B H 0.115302 1.231948 0.073023 0.109 Uiso 1 1 calc R . . . .
C47 C 0.1542(2) 1.0675(3) 0.05328(16) 0.0778(9) Uani 1 1 d . . . . .
H47A H 0.081271 1.004460 0.058552 0.093 Uiso 1 1 calc R . . . .
H47B H 0.151446 1.071784 0.011379 0.093 Uiso 1 1 calc R . . . .
H39A H 0.261(2) 0.922(2) 0.4281(10) 0.057(7) Uiso 1 1 d . . . . .
H39B H 0.151(2) 0.952(2) 0.4002(11) 0.064(8) Uiso 1 1 d . . . . .
O6 O 0.90308(18) 0.13886(16) 0.32178(8) 0.0698(5) Uani 1 1 d . . . . .
C52 C 0.8975(3) 0.0311(2) 0.34239(11) 0.0628(7) Uani 1 1 d . . . . .
H52A H 0.859655 0.032643 0.379016 0.075 Uiso 1 1 calc R . . . .
H52B H 0.979736 0.024954 0.350750 0.075 Uiso 1 1 calc R . . . .
C53 C 0.8238(2) -0.0753(2) 0.29569(11) 0.0568(6) Uani 1 1 d . . . . .
H53A H 0.769772 -0.137719 0.312831 0.068 Uiso 1 1 calc R . . . .
H53B H 0.876004 -0.112860 0.271837 0.068 Uiso 1 1 calc R . . . .
C54 C 0.7528(2) -0.0177(2) 0.25965(12) 0.0592(6) Uani 1 1 d . . . . .
H54A H 0.730586 -0.064080 0.218506 0.071 Uiso 1 1 calc R . . . .
H54B H 0.678663 -0.011417 0.276590 0.071 Uiso 1 1 calc R . . . .
C55 C 0.8400(2) 0.1046(2) 0.26369(11) 0.0610(6) Uani 1 1 d . . . . .
H55A H 0.896647 0.100932 0.234266 0.073 Uiso 1 1 calc R . . . .
H55B H 0.796999 0.163627 0.256977 0.073 Uiso 1 1 calc R . . . .
O5 O 0.5941(2) 0.36400(18) 0.17319(9) 0.0849(7) Uani 1 1 d . . . . .
C48 C 0.7058(3) 0.5256(3) 0.24779(13) 0.0724(8) Uani 1 1 d . . . . .
H48A H 0.791927 0.535173 0.243932 0.087 Uiso 1 1 calc R . . . .
H48B H 0.699142 0.566273 0.287955 0.087 Uiso 1 1 calc R . . . .
C49 C 0.6336(3) 0.3945(3) 0.23445(12) 0.0706(8) Uani 1 1 d . . . . .
H49A H 0.683803 0.343986 0.244690 0.085 Uiso 1 1 calc R . . . .
H49B H 0.563719 0.381713 0.256852 0.085 Uiso 1 1 calc R . . . .
C50 C 0.6147(4) 0.4729(3) 0.15207(13) 0.0864(10) Uani 1 1 d . . . . .
H50A H 0.540285 0.472874 0.128817 0.104 Uiso 1 1 calc R . . . .
H50B H 0.679358 0.479238 0.126488 0.104 Uiso 1 1 calc R . . . .
C51 C 0.6503(2) 0.5763(2) 0.20268(12) 0.0608(6) Uani 1 1 d . . . . .
H51A H 0.579433 0.599828 0.215609 0.073 Uiso 1 1 calc R . . . .
H51B H 0.709367 0.647507 0.193703 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 2.9764(8) . ?
Mg1 Na4 3.0224(9) . ?
Mg1 N1 2.1403(15) . ?
Mg1 N2 2.1224(15) . ?
Mg1 N3 2.0661(15) . ?
Mg1 N4 2.0773(16) . ?
Mg2 Na1 3.0408(9) . ?
Mg2 N1 2.1202(15) . ?
Mg2 N2 2.1352(15) . ?
Mg2 N5 2.0774(16) . ?
Mg2 N6 2.0733(15) . ?
Na1 O1 2.3480(17) . ?
Na1 O2 2.3625(15) . ?
Na1 N5 2.4719(16) . ?
Na1 N6 2.4445(17) . ?
Na1 C39 3.038(3) . ?
Na4 O3 2.3519(15) . ?
Na4 O4 2.3429(16) . ?
Na4 N3 2.4635(17) . ?
Na4 N4 2.4607(16) . ?
Na4 C25 2.883(2) . ?
O1 C1 1.417(3) . ?
O1 C4 1.423(3) . ?
O2 C5 1.446(3) . ?
O2 C8 1.424(3) . ?
O3 C40 1.433(3) . ?
O3 C43 1.429(3) . ?
O4 C44 1.429(2) . ?
O4 C47 1.424(3) . ?
N1 C9 1.467(2) . ?
N1 C10 1.467(2) . ?
N2 C14 1.468(2) . ?
N2 C18 1.469(2) . ?
N3 C19 1.464(2) . ?
N3 C23 1.458(2) . ?
N4 C25 1.450(2) . ?
N4 C29 1.456(2) . ?
N5 C30 1.449(2) . ?
N5 C34 1.454(2) . ?
N6 C35 1.450(2) . ?
N6 C39 1.461(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.541(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.477(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.537(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.533(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.526(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.533(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.534(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.519(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.524(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.533(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.508(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.533(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.517(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.532(3) . ?
C39 H39A 0.96(3) . ?
C39 H39B 1.03(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.493(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.496(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.451(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.518(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.511(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O6 C52 1.422(3) . ?
O6 C55 1.428(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.499(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.512(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.489(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O5 C49 1.420(3) . ?
O5 C50 1.421(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.493(4) . ?
C48 C51 1.498(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.468(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg2 Mg1 Na4 158.48(3) . . ?
N1 Mg1 Mg2 45.41(4) . . ?
N1 Mg1 Na4 156.11(5) . . ?
N2 Mg1 Mg2 45.82(4) . . ?
N2 Mg1 Na4 112.69(5) . . ?
N2 Mg1 N1 91.19(6) . . ?
N3 Mg1 Mg2 128.77(5) . . ?
N3 Mg1 Na4 54.03(5) . . ?
N3 Mg1 N1 116.20(6) . . ?
N3 Mg1 N2 117.72(6) . . ?
N3 Mg1 N4 100.79(6) . . ?
N4 Mg1 Mg2 130.43(5) . . ?
N4 Mg1 Na4 53.92(4) . . ?
N4 Mg1 N1 115.76(6) . . ?
N4 Mg1 N2 116.28(6) . . ?
Mg1 Mg2 Na1 161.77(3) . . ?
N1 Mg2 Mg1 45.96(4) . . ?
N1 Mg2 Na1 115.83(5) . . ?
N1 Mg2 N2 91.39(6) . . ?
N2 Mg2 Mg1 45.47(4) . . ?
N2 Mg2 Na1 152.76(5) . . ?
N5 Mg2 Mg1 128.33(5) . . ?
N5 Mg2 Na1 53.86(4) . . ?
N5 Mg2 N1 117.67(6) . . ?
N5 Mg2 N2 115.65(6) . . ?
N6 Mg2 Mg1 130.59(5) . . ?
N6 Mg2 Na1 53.11(5) . . ?
N6 Mg2 N1 117.33(6) . . ?
N6 Mg2 N2 114.82(6) . . ?
N6 Mg2 N5 100.99(6) . . ?
O1 Na1 Mg2 122.37(5) . . ?
O1 Na1 O2 81.62(6) . . ?
O1 Na1 N5 117.61(6) . . ?
O1 Na1 N6 129.76(6) . . ?
O1 Na1 C39 150.74(6) . . ?
O2 Na1 Mg2 155.98(5) . . ?
O2 Na1 N5 130.77(6) . . ?
O2 Na1 N6 122.56(6) . . ?
O2 Na1 C39 99.66(6) . . ?
N5 Na1 Mg2 42.74(4) . . ?
N5 Na1 C39 83.83(6) . . ?
N6 Na1 Mg2 42.71(4) . . ?
N6 Na1 N5 81.29(5) . . ?
N6 Na1 C39 28.35(5) . . ?
C39 Na1 Mg2 59.23(4) . . ?
O3 Na4 Mg1 152.67(5) . . ?
O3 Na4 N3 119.46(6) . . ?
O3 Na4 N4 128.70(6) . . ?
O3 Na4 C25 100.38(6) . . ?
O4 Na4 Mg1 122.87(5) . . ?
O4 Na4 O3 84.46(6) . . ?
O4 Na4 N3 132.81(6) . . ?
O4 Na4 N4 117.11(6) . . ?
O4 Na4 C25 132.50(6) . . ?
N3 Na4 Mg1 42.75(4) . . ?
N3 Na4 C25 85.71(6) . . ?
N4 Na4 Mg1 43.02(4) . . ?
N4 Na4 N3 80.82(5) . . ?
N4 Na4 C25 30.17(5) . . ?
C25 Na4 Mg1 62.84(4) . . ?
C1 O1 Na1 137.65(13) . . ?
C1 O1 C4 105.64(18) . . ?
C4 O1 Na1 116.41(15) . . ?
C5 O2 Na1 117.48(13) . . ?
C8 O2 Na1 135.83(12) . . ?
C8 O2 C5 104.50(17) . . ?
C40 O3 Na4 133.86(13) . . ?
C43 O3 Na4 118.22(14) . . ?
C43 O3 C40 105.82(17) . . ?
C44 O4 Na4 140.57(13) . . ?
C47 O4 Na4 112.87(15) . . ?
C47 O4 C44 106.48(18) . . ?
Mg2 N1 Mg1 88.63(6) . . ?
C9 N1 Mg1 113.45(11) . . ?
C9 N1 Mg2 116.95(11) . . ?
C10 N1 Mg1 109.21(11) . . ?
C10 N1 Mg2 118.77(11) . . ?
C10 N1 C9 108.36(14) . . ?
Mg1 N2 Mg2 88.71(6) . . ?
C14 N2 Mg1 112.96(11) . . ?
C14 N2 Mg2 115.03(11) . . ?
C14 N2 C18 107.69(14) . . ?
C18 N2 Mg1 121.20(11) . . ?
C18 N2 Mg2 110.47(11) . . ?
Mg1 N3 Na4 83.22(6) . . ?
C19 N3 Mg1 111.28(11) . . ?
C19 N3 Na4 111.64(11) . . ?
C23 N3 Mg1 129.88(12) . . ?
C23 N3 Na4 111.89(11) . . ?
C23 N3 C19 106.59(14) . . ?
Mg1 N4 Na4 83.06(5) . . ?
C25 N4 Mg1 120.71(12) . . ?
C25 N4 Na4 91.27(11) . . ?
C25 N4 C29 107.30(15) . . ?
C29 N4 Mg1 117.39(11) . . ?
C29 N4 Na4 135.65(13) . . ?
Mg2 N5 Na1 83.41(5) . . ?
C30 N5 Mg2 125.88(12) . . ?
C30 N5 Na1 115.04(13) . . ?
C30 N5 C34 106.47(15) . . ?
C34 N5 Mg2 113.91(12) . . ?
C34 N5 Na1 110.05(11) . . ?
Mg2 N6 Na1 84.18(6) . . ?
C35 N6 Mg2 123.79(12) . . ?
C35 N6 Na1 124.65(12) . . ?
C35 N6 C39 106.75(15) . . ?
C39 N6 Mg2 115.34(12) . . ?
C39 N6 Na1 99.02(13) . . ?
O1 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
O1 C1 C2 105.5(2) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C1 C2 C3 102.6(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.4(2) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
O1 C4 C3 102.0(2) . . ?
O1 C4 H4A 111.4 . . ?
O1 C4 H4B 111.4 . . ?
C3 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
H4A C4 H4B 109.2 . . ?
O2 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
O2 C5 C6 107.2(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.3 . . ?
C6 C5 H5B 110.3 . . ?
C5 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C5 C6 C7 105.0(2) . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
C6 C7 H7A 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 C6 104.38(19) . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
O2 C8 C7 106.23(18) . . ?
O2 C8 H8A 110.5 . . ?
O2 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
N1 C9 C13 113.26(15) . . ?
H9A C9 H9B 107.7 . . ?
C13 C9 H9A 108.9 . . ?
C13 C9 H9B 108.9 . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 C11 113.66(15) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.26(15) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 109.35(16) . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C9 C13 H13A 109.7 . . ?
C9 C13 H13B 109.7 . . ?
C12 C13 C9 109.81(16) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
N2 C14 C15 112.95(15) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.63(16) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.42(16) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.68(16) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N2 C18 C17 113.19(15) . . ?
N2 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
N3 C19 C20 113.41(16) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 C19 109.35(16) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.68(16) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.60(16) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
N3 C23 C22 112.94(16) . . ?
N3 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
Na4 C25 H25A 156.9 . . ?
Na4 C25 H25B 64.1 . . ?
N4 C25 Na4 58.56(9) . . ?
N4 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
N4 C25 C26 113.61(18) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 Na4 94.18(13) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.41(17) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.30(16) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.46(18) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
N4 C29 C28 114.37(16) . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
N5 C30 H30A 108.9 . . ?
N5 C30 H30B 108.9 . . ?
N5 C30 C31 113.40(18) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.56(19) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 109.97(17) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C32 C33 C34 109.04(17) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
N5 C34 C33 113.62(17) . . ?
N5 C34 H34A 108.8 . . ?
N5 C34 H34B 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
N6 C35 H35A 108.8 . . ?
N6 C35 H35B 108.8 . . ?
N6 C35 C36 113.86(17) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.28(17) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 C36 110.07(16) . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C37 C38 C39 109.47(17) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
Na1 C39 H39A 75.3(14) . . ?
Na1 C39 H39B 161.8(15) . . ?
N6 C39 Na1 52.63(10) . . ?
N6 C39 C38 114.18(18) . . ?
N6 C39 H39A 111.3(14) . . ?
N6 C39 H39B 113.7(14) . . ?
C38 C39 Na1 90.60(14) . . ?
C38 C39 H39A 106.8(14) . . ?
C38 C39 H39B 107.0(15) . . ?
H39A C39 H39B 103(2) . . ?
O3 C40 H40A 110.6 . . ?
O3 C40 H40B 110.6 . . ?
O3 C40 C41 105.69(19) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.6 . . ?
C41 C40 H40B 110.6 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C40 C41 C42 105.2(2) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 C41 105.4(2) . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
O3 C43 C42 109.3(2) . . ?
O3 C43 H43A 109.8 . . ?
O3 C43 H43B 109.8 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O4 C44 H44A 110.3 . . ?
O4 C44 H44B 110.3 . . ?
O4 C44 C45 107.1(2) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 C44 103.6(2) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C47 C46 C45 103.3(2) . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
O4 C47 C46 103.0(2) . . ?
O4 C47 H47A 111.2 . . ?
O4 C47 H47B 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C52 O6 C55 108.22(19) . . ?
O6 C52 H52A 110.1 . . ?
O6 C52 H52B 110.1 . . ?
O6 C52 C53 108.0(2) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C52 C53 C54 102.4(2) . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C53 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
C55 C54 C53 102.1(2) . . ?
C55 C54 H54A 111.3 . . ?
C55 C54 H54B 111.3 . . ?
O6 C55 C54 105.4(2) . . ?
O6 C55 H55A 110.7 . . ?
O6 C55 H55B 110.7 . . ?
C54 C55 H55A 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C49 O5 C50 108.7(2) . . ?
H48A C48 H48B 109.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
C49 C48 C51 103.6(2) . . ?
C51 C48 H48A 111.0 . . ?
C51 C48 H48B 111.0 . . ?
O5 C49 C48 105.7(2) . . ?
O5 C49 H49A 110.6 . . ?
O5 C49 H49B 110.6 . . ?
C48 C49 H49A 110.6 . . ?
C48 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
O5 C50 H50A 110.0 . . ?
O5 C50 H50B 110.0 . . ?
O5 C50 C51 108.4(2) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C48 C51 H51A 111.4 . . ?
C48 C51 H51B 111.4 . . ?
C50 C51 C48 101.9(2) . . ?
C50 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?

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 N1 C9 C13 -179.40(12) . . . . ?
Mg1 N1 C10 C11 -178.77(12) . . . . ?
Mg1 N2 C14 C15 77.82(16) . . . . ?
Mg1 N2 C18 C17 -72.51(18) . . . . ?
Mg1 N3 C19 C20 151.24(13) . . . . ?
Mg1 N3 C23 C22 -161.08(13) . . . . ?
Mg1 N4 C25 Na4 -82.68(10) . . . . ?
Mg1 N4 C25 C26 -162.67(13) . . . . ?
Mg1 N4 C29 C28 161.16(14) . . . . ?
Mg2 N1 C9 C13 79.57(17) . . . . ?
Mg2 N1 C10 C11 -79.43(17) . . . . ?
Mg2 N2 C14 C15 177.65(12) . . . . ?
Mg2 N2 C18 C17 -173.93(12) . . . . ?
Mg2 N5 C30 C31 -162.73(14) . . . . ?
Mg2 N5 C34 C33 155.47(13) . . . . ?
Mg2 N6 C35 C36 163.09(14) . . . . ?
Mg2 N6 C39 Na1 -87.80(10) . . . . ?
Mg2 N6 C39 C38 -158.62(14) . . . . ?
Na1 O1 C1 C2 137.01(19) . . . . ?
Na1 O1 C4 C3 -127.78(19) . . . . ?
Na1 O2 C5 C6 160.83(18) . . . . ?
Na1 O2 C8 C7 -162.06(17) . . . . ?
Na1 N5 C30 C31 -62.3(2) . . . . ?
Na1 N5 C34 C33 63.86(18) . . . . ?
Na1 N6 C35 C36 54.8(2) . . . . ?
Na1 N6 C39 C38 -70.82(18) . . . . ?
Na4 O3 C40 C41 167.36(18) . . . . ?
Na4 O3 C43 C42 -169.1(2) . . . . ?
Na4 O4 C44 C45 -157.22(16) . . . . ?
Na4 O4 C47 C46 142.18(17) . . . . ?
Na4 N3 C19 C20 60.20(17) . . . . ?
Na4 N3 C23 C22 -61.30(18) . . . . ?
Na4 N4 C25 C26 -79.99(16) . . . . ?
Na4 N4 C29 C28 51.6(2) . . . . ?
Na4 C25 C26 C27 -114.90(17) . . . . ?
O1 C1 C2 C3 10.6(2) . . . . ?
O2 C5 C6 C7 17.2(3) . . . . ?
O3 C40 C41 C42 24.0(3) . . . . ?
O4 C44 C45 C46 -1.5(3) . . . . ?
N1 C9 C13 C12 58.6(2) . . . . ?
N1 C10 C11 C12 -57.0(2) . . . . ?
N2 C14 C15 C16 57.7(2) . . . . ?
N3 C19 C20 C21 58.8(2) . . . . ?
N4 C25 C26 C27 -57.5(2) . . . . ?
N5 C30 C31 C32 -57.8(3) . . . . ?
N6 C35 C36 C37 58.0(2) . . . . ?
C1 O1 C4 C3 47.0(3) . . . . ?
C1 C2 C3 C4 16.7(3) . . . . ?
C2 C3 C4 O1 -38.3(3) . . . . ?
C4 O1 C1 C2 -36.0(2) . . . . ?
C5 O2 C8 C7 36.1(3) . . . . ?
C5 C6 C7 C8 4.5(3) . . . . ?
C6 C7 C8 O2 -25.0(3) . . . . ?
C8 O2 C5 C6 -33.3(3) . . . . ?
C9 N1 C10 C11 57.20(19) . . . . ?
C10 N1 C9 C13 -57.95(19) . . . . ?
C10 C11 C12 C13 54.3(2) . . . . ?
C11 C12 C13 C9 -55.0(2) . . . . ?
C14 N2 C18 C17 59.70(19) . . . . ?
C14 C15 C16 C17 -53.8(2) . . . . ?
C15 C16 C17 C18 54.0(2) . . . . ?
C16 C17 C18 N2 -59.0(2) . . . . ?
C18 N2 C14 C15 -58.70(18) . . . . ?
C19 N3 C23 C22 61.0(2) . . . . ?
C19 C20 C21 C22 -51.2(2) . . . . ?
C20 C21 C22 C23 51.0(2) . . . . ?
C21 C22 C23 N3 -57.5(2) . . . . ?
C23 N3 C19 C20 -62.2(2) . . . . ?
C25 N4 C29 C28 -59.0(2) . . . . ?
C25 C26 C27 C28 51.4(3) . . . . ?
C26 C27 C28 C29 -50.9(2) . . . . ?
C27 C28 C29 N4 56.6(2) . . . . ?
C29 N4 C25 Na4 139.11(15) . . . . ?
C29 N4 C25 C26 59.1(2) . . . . ?
C30 N5 C34 C33 -61.4(2) . . . . ?
C30 C31 C32 C33 52.3(3) . . . . ?
C31 C32 C33 C34 -52.7(2) . . . . ?
C32 C33 C34 N5 59.5(2) . . . . ?
C34 N5 C30 C31 59.9(2) . . . . ?
C35 N6 C39 Na1 130.46(15) . . . . ?
C35 N6 C39 C38 59.6(2) . . . . ?
C35 C36 C37 C38 -52.6(2) . . . . ?
C36 C37 C38 C39 52.3(2) . . . . ?
C37 C38 C39 Na1 -106.69(16) . . . . ?
C37 C38 C39 N6 -58.0(3) . . . . ?
C39 N6 C35 C36 -59.2(2) . . . . ?
C40 O3 C43 C42 25.1(4) . . . . ?
C40 C41 C42 C43 -8.9(4) . . . . ?
C41 C42 C43 O3 -9.6(4) . . . . ?
C43 O3 C40 C41 -30.1(3) . . . . ?
C44 O4 C47 C46 -40.2(3) . . . . ?
C44 C45 C46 C47 -22.0(3) . . . . ?
C45 C46 C47 O4 38.2(3) . . . . ?
C47 O4 C44 C45 26.3(2) . . . . ?
O6 C52 C53 C54 -20.6(3) . . . . ?
C52 O6 C55 C54 24.3(3) . . . . ?
C52 C53 C54 C55 34.0(3) . . . . ?
C53 C54 C55 O6 -36.5(3) . . . . ?
C55 O6 C52 C53 -1.9(3) . . . . ?
O5 C50 C51 C48 26.9(4) . . . . ?
C49 O5 C50 C51 -9.2(4) . . . . ?
C49 C48 C51 C50 -33.7(3) . . . . ?
C50 O5 C49 C48 -12.9(4) . . . . ?
C51 C48 C49 O5 29.3(3) . . . . ?

_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_ahg26xsmart2
_database_code_depnum_ccdc_archive 'CCDC 1900502'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy' 'University of Strathclyde'
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H72 Mg N8 Na2'
_chemical_formula_sum            'C32 H72 Mg N8 Na2'
_chemical_formula_weight         639.26
_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 0.0486 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4760(14)
_cell_length_b                   19.224(2)
_cell_length_c                   19.864(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.733(10)
_cell_angle_gamma                90
_cell_volume                     3991.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5093
_cell_measurement_temperature    123.6
_cell_measurement_theta_max      27.9319
_cell_measurement_theta_min      3.0931
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55103
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      123.6
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00  109.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9130   77.0000   90.0000 125

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   96.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9130   77.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00  -36.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.6942  179.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00   26.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.6942   37.0000 -180.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0563729000
_diffrn_orient_matrix_UB_12      -0.0203556000
_diffrn_orient_matrix_UB_13      -0.0006998000
_diffrn_orient_matrix_UB_21      -0.0076182000
_diffrn_orient_matrix_UB_22      -0.0012554000
_diffrn_orient_matrix_UB_23      -0.0357049000
_diffrn_orient_matrix_UB_31      0.0370486000
_diffrn_orient_matrix_UB_32      0.0307518000
_diffrn_orient_matrix_UB_33      -0.0019468000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Oxford Diffraction Xcalibur E'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             7810
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.011
_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)+(0.0979P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.2205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C21 = C22A-C21A
 1.53 with sigma of 0.01
 N6-C22 = N6-C25 = N6-C26 = N5-C21 = N5-C23 = N5-C24
 1.48 with sigma of 0.01
 N6A-C22A = N6A-C25A = N6A-C26A = N5-C21A = N5-C23A = N5-C24A
 1.48 with sigma of 0.01
3. Rigid bond restraints
 N5, N6, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim N6 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(N6) = Uanis(N6A)
Uanis(C25) = Uanis(C25A)
Uanis(C26) = Uanis(C26A)
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C22) = Uanis(C22A)
Uanis(C21) = Uanis(C21A)
5. Others
 Sof(N6A)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(N6)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C27(H27A,H27B), C28(H28A,
 H28B), C21A(H21C,H21D), C22A(H22C,H22D)
6.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C24A(H24D,H24E,H24F), C23A(H23D,H23E,H23F), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.39044(10) 0.88539(5) 0.23270(5) 0.0373(3) Uani 1 1 d . . . . .
Na1 Na 0.28136(13) 0.81411(6) 0.10616(6) 0.0434(4) Uani 1 1 d . . . . .
Na2 Na 0.61375(13) 0.98087(6) 0.26434(6) 0.0463(4) Uani 1 1 d . . . . .
N1 N 0.2939(3) 0.79149(13) 0.22717(12) 0.0409(7) Uani 1 1 d . . . . .
N2 N 0.3139(3) 0.93431(13) 0.14533(12) 0.0390(6) Uani 1 1 d . . . . .
N3 N 0.5816(3) 0.86767(13) 0.21563(11) 0.0373(6) Uani 1 1 d . . . . .
N4 N 0.4111(3) 0.95363(13) 0.31226(12) 0.0443(7) Uani 1 1 d . . . . .
N5 N 0.3876(3) 0.74130(16) 0.01478(13) 0.0549(8) Uani 1 1 d D U . . .
N7 N 0.7948(3) 1.02139(16) 0.34609(14) 0.0623(9) Uani 1 1 d . . . . .
N8 N 0.7168(3) 1.08300(14) 0.21227(14) 0.0509(8) Uani 1 1 d . . . . .
C1 C 0.1652(3) 0.78454(19) 0.24822(17) 0.0499(9) Uani 1 1 d . . . . .
H1A H 0.120616 0.748082 0.220473 0.060 Uiso 1 1 calc R . . . .
H1B H 0.119266 0.828903 0.239190 0.060 Uiso 1 1 calc R . . . .
C2 C 0.1575(4) 0.76613(19) 0.32210(17) 0.0541(9) Uani 1 1 d . . . . .
H2A H 0.193934 0.804464 0.350530 0.065 Uiso 1 1 calc R . . . .
H2B H 0.066789 0.760148 0.332160 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2300(4) 0.6999(2) 0.3385(2) 0.0669(12) Uani 1 1 d . . . . .
H3A H 0.185217 0.660021 0.315950 0.080 Uiso 1 1 calc R . . . .
H3B H 0.234236 0.691614 0.387785 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3643(4) 0.7057(2) 0.3147(2) 0.0702(12) Uani 1 1 d . . . . .
H4A H 0.413223 0.740647 0.342370 0.084 Uiso 1 1 calc R . . . .
H4B H 0.408512 0.660377 0.320618 0.084 Uiso 1 1 calc R . . . .
C5 C 0.3609(4) 0.72682(18) 0.24119(18) 0.0548(10) Uani 1 1 d . . . . .
H5A H 0.449799 0.731429 0.227585 0.066 Uiso 1 1 calc R . . . .
H5B H 0.318976 0.689489 0.213459 0.066 Uiso 1 1 calc R . . . .
C6 C 0.1823(4) 0.9602(2) 0.14513(19) 0.0523(10) Uani 1 1 d . . . . .
C7 C 0.1242(4) 0.97864(19) 0.07509(18) 0.0572(10) Uani 1 1 d . . . . .
H7A H 0.117073 0.936159 0.046923 0.069 Uiso 1 1 calc R . . . .
H7B H 0.037167 0.997727 0.078719 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2065(4) 1.03177(18) 0.04192(17) 0.0527(10) Uani 1 1 d . . . . .
H8A H 0.174420 1.038357 -0.005646 0.063 Uiso 1 1 calc R . . . .
H8B H 0.200849 1.076988 0.065394 0.063 Uiso 1 1 calc R . . . .
C9 C 0.3445(4) 1.0081(2) 0.04444(17) 0.0574(10) Uani 1 1 d . . . . .
H9A H 0.398825 1.046193 0.028687 0.069 Uiso 1 1 calc R . . . .
H9B H 0.352690 0.967820 0.014022 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3897(3) 0.98777(17) 0.11612(16) 0.0471(9) Uani 1 1 d . . . . .
H10A H 0.479329 0.971398 0.116165 0.057 Uiso 1 1 calc R . . . .
H10B H 0.388897 1.029671 0.145066 0.057 Uiso 1 1 calc R . . . .
C11 C 0.5999(3) 0.83683(18) 0.14991(15) 0.0456(8) Uani 1 1 d . . . . .
H11A H 0.538039 0.858100 0.116163 0.055 Uiso 1 1 calc R . . . .
H11B H 0.580172 0.786541 0.151982 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7335(3) 0.84547(19) 0.12600(16) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.739426 0.821195 0.082363 0.058 Uiso 1 1 calc R . . . .
H12B H 0.751015 0.895459 0.118922 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8318(4) 0.8161(2) 0.17714(17) 0.0547(10) Uani 1 1 d . . . . .
H13A H 0.918678 0.828462 0.164263 0.066 Uiso 1 1 calc R . . . .
H13B H 0.824999 0.764748 0.177757 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8113(3) 0.84492(19) 0.24753(16) 0.0506(9) Uani 1 1 d . . . . .
H14A H 0.868255 0.820343 0.281431 0.061 Uiso 1 1 calc R . . . .
H14B H 0.833713 0.894951 0.249161 0.061 Uiso 1 1 calc R . . . .
C15 C 0.6728(3) 0.83561(19) 0.26449(16) 0.0444(8) Uani 1 1 d . . . . .
C16 C 0.3567(5) 1.0228(2) 0.3134(2) 0.0664(12) Uani 1 1 d . . . . .
C17 C 0.2396(5) 1.0296(3) 0.3509(2) 0.0849(15) Uani 1 1 d . . . . .
H17A H 0.169843 1.001508 0.328527 0.102 Uiso 1 1 calc R . . . .
H17B H 0.211753 1.078784 0.350861 0.102 Uiso 1 1 calc R . . . .
C18 C 0.2659(5) 1.0046(2) 0.4236(2) 0.0927(17) Uani 1 1 d . . . . .
H18A H 0.185794 1.005339 0.447491 0.111 Uiso 1 1 calc R . . . .
H18B H 0.328479 1.035834 0.447828 0.111 Uiso 1 1 calc R . . . .
C19 C 0.3191(5) 0.9305(2) 0.4225(2) 0.0804(14) Uani 1 1 d . . . . .
H19A H 0.343564 0.914995 0.469095 0.096 Uiso 1 1 calc R . . . .
H19B H 0.252712 0.898406 0.402906 0.096 Uiso 1 1 calc R . . . .
C20 C 0.4328(4) 0.92874(19) 0.38148(16) 0.0567(10) Uani 1 1 d . . . . .
H20A H 0.501176 0.957274 0.404463 0.068 Uiso 1 1 calc R . . . .
H20B H 0.464385 0.880255 0.380197 0.068 Uiso 1 1 calc R . . . .
N6 N 0.1048(6) 0.7671(3) 0.0229(2) 0.0478(15) Uani 0.761(5) 1 d D U P A 1
C21 C 0.2866(4) 0.7024(3) -0.0256(2) 0.0504(13) Uani 0.761(5) 1 d D U P A 1
H21A H 0.266480 0.659111 -0.001430 0.061 Uiso 0.761(5) 1 calc R . P A 1
H21B H 0.319415 0.689122 -0.069404 0.061 Uiso 0.761(5) 1 calc R . P A 1
C22 C 0.1654(4) 0.7444(3) -0.0383(2) 0.0511(13) Uani 0.761(5) 1 d D U P A 1
H22A H 0.185359 0.786108 -0.064890 0.061 Uiso 0.761(5) 1 calc R . P A 1
H22B H 0.102937 0.716188 -0.066060 0.061 Uiso 0.761(5) 1 calc R . P A 1
C23 C 0.4885(8) 0.6904(5) 0.0324(6) 0.062(2) Uani 0.761(5) 1 d D U P A 1
H23A H 0.520868 0.671387 -0.008999 0.092 Uiso 0.761(5) 1 calc GR . P A 1
H23B H 0.453511 0.652659 0.058728 0.092 Uiso 0.761(5) 1 calc GR . P A 1
H23C H 0.558436 0.713184 0.059100 0.092 Uiso 0.761(5) 1 calc GR . P A 1
C24 C 0.4460(19) 0.7970(14) -0.0218(17) 0.065(3) Uani 0.761(5) 1 d D U P A 1
H24A H 0.519518 0.815543 0.005554 0.098 Uiso 0.761(5) 1 calc GR . P A 1
H24B H 0.383294 0.834077 -0.031209 0.098 Uiso 0.761(5) 1 calc GR . P A 1
H24C H 0.474764 0.778850 -0.064357 0.098 Uiso 0.761(5) 1 calc GR . P A 1
C25 C -0.0078(8) 0.8087(6) 0.0026(6) 0.0602(18) Uani 0.761(5) 1 d D U P A 1
H25A H -0.070367 0.779691 -0.023199 0.090 Uiso 0.761(5) 1 calc GR . P A 1
H25B H 0.017285 0.847732 -0.025357 0.090 Uiso 0.761(5) 1 calc GR . P A 1
H25C H -0.046000 0.826628 0.042928 0.090 Uiso 0.761(5) 1 calc GR . P A 1
C26 C 0.0687(8) 0.7075(5) 0.0638(5) 0.0658(19) Uani 0.761(5) 1 d D U P A 1
H26A H 0.023846 0.724149 0.102437 0.099 Uiso 0.761(5) 1 calc GR . P A 1
H26B H 0.145887 0.682151 0.079913 0.099 Uiso 0.761(5) 1 calc GR . P A 1
H26C H 0.012428 0.676524 0.036241 0.099 Uiso 0.761(5) 1 calc GR . P A 1
C27 C 0.8815(4) 1.0603(2) 0.30478(18) 0.0599(10) Uani 1 1 d . . . . .
H27A H 0.926891 1.026976 0.276743 0.072 Uiso 1 1 calc R . . . .
H27B H 0.946484 1.084089 0.334998 0.072 Uiso 1 1 calc R . . . .
C28 C 0.8162(4) 1.11245(19) 0.26021(18) 0.0565(10) Uani 1 1 d . . . . .
H28A H 0.880886 1.136448 0.234368 0.068 Uiso 1 1 calc R . . . .
H28B H 0.776318 1.147722 0.288460 0.068 Uiso 1 1 calc R . . . .
C29 C 0.8667(5) 0.9697(2) 0.3865(2) 0.0987(18) Uani 1 1 d . . . . .
H29A H 0.913937 0.939739 0.356891 0.148 Uiso 1 1 calc GR . . . .
H29B H 0.807575 0.941360 0.411161 0.148 Uiso 1 1 calc GR . . . .
H29C H 0.927117 0.993244 0.418672 0.148 Uiso 1 1 calc GR . . . .
C30 C 0.7287(5) 1.0679(3) 0.3913(2) 0.0879(15) Uani 1 1 d . . . . .
H30A H 0.792129 1.094143 0.419455 0.132 Uiso 1 1 calc GR . . . .
H30B H 0.675883 1.040194 0.420165 0.132 Uiso 1 1 calc GR . . . .
H30C H 0.674242 1.100279 0.364354 0.132 Uiso 1 1 calc GR . . . .
C31 C 0.6262(4) 1.13772(19) 0.1913(2) 0.0658(11) Uani 1 1 d . . . . .
H31A H 0.671594 1.175470 0.169855 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.585846 1.155773 0.230871 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.560459 1.118665 0.159130 0.099 Uiso 1 1 calc GR . . . .
C32 C 0.7747(4) 1.0542(2) 0.15382(18) 0.0667(11) Uani 1 1 d . . . . .
H32A H 0.708326 1.032678 0.123618 0.100 Uiso 1 1 calc GR . . . .
H32B H 0.838197 1.019022 0.168632 0.100 Uiso 1 1 calc GR . . . .
H32C H 0.816638 1.091450 0.129830 0.100 Uiso 1 1 calc GR . . . .
N6A N 0.113(2) 0.7461(11) 0.0368(10) 0.0478(15) Uani 0.239(5) 1 d D . P A 2
C21A C 0.2864(12) 0.7405(9) -0.0412(6) 0.0504(13) Uani 0.239(5) 1 d D . P A 2
H21C H 0.316405 0.715805 -0.080985 0.061 Uiso 0.239(5) 1 calc R . P A 2
H21D H 0.261526 0.788441 -0.054639 0.061 Uiso 0.239(5) 1 calc R . P A 2
C22A C 0.1752(15) 0.7024(8) -0.0130(7) 0.0511(13) Uani 0.239(5) 1 d D . P A 2
H22C H 0.111950 0.689990 -0.050301 0.061 Uiso 0.239(5) 1 calc R . P A 2
H22D H 0.206290 0.658735 0.008872 0.061 Uiso 0.239(5) 1 calc R . P A 2
C24A C 0.466(7) 0.794(5) -0.017(6) 0.065(3) Uani 0.239(5) 1 d D . P A 2
H24D H 0.503191 0.774156 -0.056587 0.098 Uiso 0.239(5) 1 calc GR . P A 2
H24E H 0.534690 0.809660 0.015454 0.098 Uiso 0.239(5) 1 calc GR . P A 2
H24F H 0.412122 0.834059 -0.030855 0.098 Uiso 0.239(5) 1 calc GR . P A 2
C23A C 0.458(3) 0.6809(16) 0.044(2) 0.062(2) Uani 0.239(5) 1 d D . P A 2
H23D H 0.499637 0.656200 0.008263 0.092 Uiso 0.239(5) 1 calc GR . P A 2
H23E H 0.397741 0.649487 0.064537 0.092 Uiso 0.239(5) 1 calc GR . P A 2
H23F H 0.522425 0.696769 0.078366 0.092 Uiso 0.239(5) 1 calc GR . P A 2
C25A C 0.026(4) 0.797(2) 0.003(2) 0.0602(18) Uani 0.239(5) 1 d D . P A 2
H25D H -0.038968 0.772852 -0.025956 0.090 Uiso 0.239(5) 1 calc GR . P A 2
H25E H 0.075187 0.828231 -0.025055 0.090 Uiso 0.239(5) 1 calc GR . P A 2
H25F H -0.015512 0.824720 0.036644 0.090 Uiso 0.239(5) 1 calc GR . P A 2
C26A C 0.025(3) 0.6999(19) 0.0712(19) 0.0658(19) Uani 0.239(5) 1 d D . P A 2
H26D H -0.022488 0.727226 0.102939 0.099 Uiso 0.239(5) 1 calc GR . P A 2
H26E H 0.074170 0.663594 0.095731 0.099 Uiso 0.239(5) 1 calc GR . P A 2
H26F H -0.035424 0.678427 0.037580 0.099 Uiso 0.239(5) 1 calc GR . P A 2
H6A H 0.183(4) 1.0049(19) 0.1753(18) 0.067(12) Uiso 1 1 d . . . . .
H6B H 0.135(3) 0.9241(18) 0.1630(17) 0.055(10) Uiso 1 1 d . . . . .
H15A H 0.654(3) 0.8577(14) 0.3120(14) 0.035(8) Uiso 1 1 d . . . . .
H15B H 0.656(3) 0.7834(18) 0.2693(15) 0.049(9) Uiso 1 1 d . . . . .
H16A H 0.401(3) 1.0605(19) 0.3491(18) 0.068(11) Uiso 1 1 d . . . . .
H16B H 0.334(4) 1.0372(19) 0.2630(19) 0.075(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Na1 3.0211(15) . ?
Mg1 Na2 3.0076(17) . ?
Mg1 N1 2.068(3) . ?
Mg1 N2 2.088(3) . ?
Mg1 N3 2.081(3) . ?
Mg1 N4 2.055(3) . ?
Na1 N1 2.438(3) . ?
Na1 N2 2.455(3) . ?
Na1 N5 2.599(3) . ?
Na1 C6 3.109(5) . ?
Na1 N6 2.564(6) . ?
Na1 N6A 2.53(3) . ?
Na2 N3 2.396(3) . ?
Na2 N4 2.439(3) . ?
Na2 N7 2.538(3) . ?
Na2 N8 2.497(3) . ?
Na2 C15 2.860(4) . ?
Na2 C16 3.032(5) . ?
Na2 H15A 2.57(3) . ?
N1 C1 1.444(4) . ?
N1 C5 1.446(4) . ?
N2 C6 1.465(4) . ?
N2 C10 1.444(4) . ?
N3 C11 1.458(4) . ?
N3 C15 1.454(4) . ?
N4 C16 1.447(4) . ?
N4 C20 1.460(4) . ?
N5 C21 1.488(5) . ?
N5 C23 1.465(6) . ?
N5 C24 1.451(6) . ?
N5 C21A 1.486(9) . ?
N5 C24A 1.474(10) . ?
N5 C23A 1.472(10) . ?
N7 C27 1.468(5) . ?
N7 C29 1.456(5) . ?
N7 C30 1.471(5) . ?
N8 C28 1.477(4) . ?
N8 C31 1.459(4) . ?
N8 C32 1.454(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.508(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.513(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(5) . ?
C6 H6A 1.05(4) . ?
C6 H6B 0.94(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(5) . ?
C15 H15A 1.06(3) . ?
C15 H15B 1.02(3) . ?
C16 C17 1.483(6) . ?
C16 H16A 1.09(4) . ?
C16 H16B 1.05(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.486(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N6 C22 1.473(5) . ?
N6 C25 1.460(6) . ?
N6 C26 1.468(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.476(5) . ?
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 . ?
N6A C22A 1.482(10) . ?
N6A C25A 1.473(10) . ?
N6A C26A 1.479(10) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.514(10) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na2 Mg1 Na1 134.24(5) . . ?
N1 Mg1 Na1 53.34(7) . . ?
N1 Mg1 Na2 156.14(9) . . ?
N1 Mg1 N2 100.89(11) . . ?
N1 Mg1 N3 108.71(11) . . ?
N2 Mg1 Na1 53.75(8) . . ?
N2 Mg1 Na2 98.65(9) . . ?
N3 Mg1 Na1 96.09(8) . . ?
N3 Mg1 Na2 52.43(8) . . ?
N3 Mg1 N2 105.07(11) . . ?
N4 Mg1 Na1 160.88(9) . . ?
N4 Mg1 Na2 53.69(9) . . ?
N4 Mg1 N1 128.67(12) . . ?
N4 Mg1 N2 111.55(11) . . ?
N4 Mg1 N3 100.10(11) . . ?
Mg1 Na1 C6 59.84(7) . . ?
N1 Na1 Mg1 42.89(7) . . ?
N1 Na1 N2 81.83(9) . . ?
N1 Na1 N5 126.47(10) . . ?
N1 Na1 C6 85.01(10) . . ?
N1 Na1 N6 124.32(14) . . ?
N1 Na1 N6A 115.8(5) . . ?
N2 Na1 Mg1 43.30(6) . . ?
N2 Na1 N5 132.17(11) . . ?
N2 Na1 C6 27.45(10) . . ?
N2 Na1 N6 127.98(13) . . ?
N2 Na1 N6A 137.4(5) . . ?
N5 Na1 Mg1 132.01(8) . . ?
N5 Na1 C6 145.62(11) . . ?
N6 Na1 Mg1 156.12(12) . . ?
N6 Na1 N5 71.55(13) . . ?
N6 Na1 C6 103.90(13) . . ?
N6A Na1 Mg1 154.1(4) . . ?
N6A Na1 N5 69.9(4) . . ?
N6A Na1 C6 111.7(4) . . ?
Mg1 Na2 C16 62.24(9) . . ?
Mg1 Na2 H15A 67.8(6) . . ?
N3 Na2 Mg1 43.48(7) . . ?
N3 Na2 N4 81.93(10) . . ?
N3 Na2 N7 128.07(11) . . ?
N3 Na2 N8 126.86(10) . . ?
N3 Na2 C15 30.51(9) . . ?
N3 Na2 C16 105.46(12) . . ?
N3 Na2 H15A 47.8(6) . . ?
N4 Na2 Mg1 42.75(7) . . ?
N4 Na2 N7 116.70(10) . . ?
N4 Na2 N8 137.83(11) . . ?
N4 Na2 C15 89.06(10) . . ?
N4 Na2 C16 28.10(10) . . ?
N4 Na2 H15A 77.6(7) . . ?
N7 Na2 Mg1 149.30(8) . . ?
N7 Na2 C15 98.43(11) . . ?
N7 Na2 C16 110.81(12) . . ?
N7 Na2 H15A 87.1(6) . . ?
N8 Na2 Mg1 138.13(8) . . ?
N8 Na2 N7 72.45(10) . . ?
N8 Na2 C15 131.98(12) . . ?
N8 Na2 C16 109.95(12) . . ?
N8 Na2 H15A 144.1(7) . . ?
C15 Na2 Mg1 64.50(8) . . ?
C15 Na2 C16 117.10(12) . . ?
C15 Na2 H15A 21.8(6) . . ?
C16 Na2 H15A 104.8(7) . . ?
Mg1 N1 Na1 83.77(9) . . ?
C1 N1 Mg1 121.9(2) . . ?
C1 N1 Na1 108.09(19) . . ?
C1 N1 C5 108.4(3) . . ?
C5 N1 Mg1 120.7(2) . . ?
C5 N1 Na1 109.7(2) . . ?
Mg1 N2 Na1 82.95(9) . . ?
C6 N2 Mg1 117.7(2) . . ?
C6 N2 Na1 102.0(2) . . ?
C10 N2 Mg1 117.6(2) . . ?
C10 N2 Na1 127.7(2) . . ?
C10 N2 C6 107.4(3) . . ?
Mg1 N3 Na2 84.09(10) . . ?
C11 N3 Mg1 113.37(19) . . ?
C11 N3 Na2 135.0(2) . . ?
C15 N3 Mg1 123.9(2) . . ?
C15 N3 Na2 92.66(18) . . ?
C15 N3 C11 107.8(2) . . ?
Mg1 N4 Na2 83.56(10) . . ?
C16 N4 Mg1 125.2(2) . . ?
C16 N4 Na2 99.4(2) . . ?
C16 N4 C20 108.9(3) . . ?
C20 N4 Mg1 121.2(2) . . ?
C20 N4 Na2 110.6(2) . . ?
C21 N5 Na1 109.0(2) . . ?
C23 N5 Na1 121.9(5) . . ?
C23 N5 C21 105.6(6) . . ?
C24 N5 Na1 99.6(16) . . ?
C24 N5 C21 114.2(13) . . ?
C24 N5 C23 106.9(11) . . ?
C21A N5 Na1 102.2(7) . . ?
C24A N5 Na1 102(5) . . ?
C24A N5 C21A 94(4) . . ?
C23A N5 Na1 112.1(17) . . ?
C23A N5 C21A 127(2) . . ?
C23A N5 C24A 116(4) . . ?
C27 N7 Na2 105.2(2) . . ?
C27 N7 C30 111.4(3) . . ?
C29 N7 Na2 118.8(2) . . ?
C29 N7 C27 109.8(4) . . ?
C29 N7 C30 109.0(3) . . ?
C30 N7 Na2 102.4(3) . . ?
C28 N8 Na2 109.9(2) . . ?
C31 N8 Na2 113.2(2) . . ?
C31 N8 C28 109.0(3) . . ?
C32 N8 Na2 104.2(2) . . ?
C32 N8 C28 110.3(3) . . ?
C32 N8 C31 110.1(3) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.3(3) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.6(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 110.9(3) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
N1 C5 C4 113.4(3) . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
Na1 C6 H6A 153.4(19) . . ?
Na1 C6 H6B 68(2) . . ?
N2 C6 Na1 50.57(17) . . ?
N2 C6 C7 113.6(3) . . ?
N2 C6 H6A 108(2) . . ?
N2 C6 H6B 106(2) . . ?
C7 C6 Na1 95.9(2) . . ?
C7 C6 H6A 108.5(19) . . ?
C7 C6 H6B 109(2) . . ?
H6A C6 H6B 112(3) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.5(3) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.6(3) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.3(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N2 C10 C9 114.4(3) . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
N3 C11 C12 114.5(3) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.6(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C12 C13 C14 110.4(3) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.6(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
Na2 C15 H15A 63.8(15) . . ?
Na2 C15 H15B 156.9(19) . . ?
N3 C15 Na2 56.83(15) . . ?
N3 C15 C14 113.4(3) . . ?
N3 C15 H15A 105.8(15) . . ?
N3 C15 H15B 111.7(17) . . ?
C14 C15 Na2 95.4(2) . . ?
C14 C15 H15A 112.4(15) . . ?
C14 C15 H15B 107.7(19) . . ?
H15A C15 H15B 105(2) . . ?
Na2 C16 H16A 92(2) . . ?
Na2 C16 H16B 85(2) . . ?
N4 C16 Na2 52.54(19) . . ?
N4 C16 C17 115.4(4) . . ?
N4 C16 H16A 118.0(19) . . ?
N4 C16 H16B 107(2) . . ?
C17 C16 Na2 165.1(3) . . ?
C17 C16 H16A 87(2) . . ?
C17 C16 H16B 108(2) . . ?
H16A C16 H16B 120(3) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.1(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 108.7(3) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 109.5(3) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
N4 C20 C19 115.3(3) . . ?
N4 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C22 N6 Na1 107.8(4) . . ?
C25 N6 Na1 121.4(6) . . ?
C25 N6 C22 108.6(6) . . ?
C25 N6 C26 110.3(7) . . ?
C26 N6 Na1 96.8(5) . . ?
C26 N6 C22 111.4(6) . . ?
N5 C21 H21A 109.1 . . ?
N5 C21 H21B 109.1 . . ?
N5 C21 C22 112.4(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N6 C22 C21 115.0(4) . . ?
N6 C22 H22A 108.5 . . ?
N6 C22 H22B 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C27 H27A 108.8 . . ?
N7 C27 H27B 108.8 . . ?
N7 C27 C28 113.7(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
N8 C28 H28A 108.8 . . ?
N8 C28 H28B 108.8 . . ?
C27 C28 N8 113.9(3) . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22A N6A Na1 109.6(13) . . ?
C25A N6A Na1 107(2) . . ?
C25A N6A C22A 111(2) . . ?
C25A N6A C26A 103(3) . . ?
C26A N6A Na1 120(2) . . ?
C26A N6A C22A 106(2) . . ?
N5 C21A H21C 110.8 . . ?
N5 C21A H21D 110.8 . . ?
N5 C21A C22A 104.9(10) . . ?
H21C C21A H21D 108.8 . . ?
C22A C21A H21C 110.8 . . ?
C22A C21A H21D 110.8 . . ?
N6A C22A C21A 110.8(15) . . ?
N6A C22A H22C 109.5 . . ?
N6A C22A H22D 109.5 . . ?
C21A C22A H22C 109.5 . . ?
C21A C22A H22D 109.5 . . ?
H22C C22A H22D 108.1 . . ?
N5 C24A H24D 109.5 . . ?
N5 C24A H24E 109.5 . . ?
N5 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N5 C23A H23D 109.5 . . ?
N5 C23A H23E 109.5 . . ?
N5 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N6A C25A H25D 109.5 . . ?
N6A C25A H25E 109.5 . . ?
N6A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N6A C26A H26D 109.5 . . ?
N6A C26A H26E 109.5 . . ?
N6A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

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 N1 C1 C2 -89.4(3) . . . . ?
Mg1 N1 C5 C4 90.0(3) . . . . ?
Mg1 N2 C6 Na1 -88.27(19) . . . . ?
Mg1 N2 C6 C7 -165.9(3) . . . . ?
Mg1 N2 C10 C9 165.5(2) . . . . ?
Mg1 N3 C11 C12 160.3(2) . . . . ?
Mg1 N3 C15 Na2 -84.67(18) . . . . ?
Mg1 N3 C15 C14 -165.4(2) . . . . ?
Mg1 N4 C16 Na2 -88.7(2) . . . . ?
Mg1 N4 C16 C17 101.5(4) . . . . ?
Mg1 N4 C20 C19 -102.4(3) . . . . ?
Na1 N1 C1 C2 176.7(2) . . . . ?
Na1 N1 C5 C4 -175.5(2) . . . . ?
Na1 N2 C6 C7 -77.6(3) . . . . ?
Na1 N2 C10 C9 62.3(4) . . . . ?
Na1 N5 C21 C22 38.0(5) . . . . ?
Na1 N5 C21A C22A -63.1(12) . . . . ?
Na1 C6 C7 C8 -105.9(3) . . . . ?
Na1 N6 C22 C21 44.9(5) . . . . ?
Na1 N6A C22A C21A -38.0(17) . . . . ?
Na2 N3 C11 C12 54.4(4) . . . . ?
Na2 N3 C15 C14 -80.8(3) . . . . ?
Na2 N4 C16 C17 -169.8(3) . . . . ?
Na2 N4 C20 C19 162.6(3) . . . . ?
Na2 N7 C27 C28 49.1(3) . . . . ?
Na2 N8 C28 C27 32.5(4) . . . . ?
Na2 C16 C17 C18 23.5(16) . . . . ?
N1 C1 C2 C3 -56.6(4) . . . . ?
N2 C6 C7 C8 -56.6(5) . . . . ?
N3 C11 C12 C13 56.3(4) . . . . ?
N4 C16 C17 C18 56.6(5) . . . . ?
N5 C21 C22 N6 -59.5(7) . . . . ?
N5 C21A C22A N6A 72.4(19) . . . . ?
N7 C27 C28 N8 -58.8(4) . . . . ?
C1 N1 C5 C4 -57.7(4) . . . . ?
C1 C2 C3 C4 51.9(4) . . . . ?
C2 C3 C4 C5 -52.6(5) . . . . ?
C3 C4 C5 N1 57.1(4) . . . . ?
C5 N1 C1 C2 57.8(4) . . . . ?
C6 N2 C10 C9 -58.9(4) . . . . ?
C6 C7 C8 C9 51.4(4) . . . . ?
C7 C8 C9 C10 -51.1(4) . . . . ?
C8 C9 C10 N2 56.9(4) . . . . ?
C10 N2 C6 Na1 136.2(3) . . . . ?
C10 N2 C6 C7 58.6(4) . . . . ?
C11 N3 C15 Na2 139.4(3) . . . . ?
C11 N3 C15 C14 58.6(4) . . . . ?
C11 C12 C13 C14 -50.7(4) . . . . ?
C12 C13 C14 C15 51.2(4) . . . . ?
C13 C14 C15 Na2 -112.9(3) . . . . ?
C13 C14 C15 N3 -56.8(4) . . . . ?
C15 N3 C11 C12 -58.6(4) . . . . ?
C16 N4 C20 C19 54.4(4) . . . . ?
C16 C17 C18 C19 -54.7(6) . . . . ?
C17 C18 C19 C20 54.6(5) . . . . ?
C18 C19 C20 N4 -56.6(5) . . . . ?
C20 N4 C16 Na2 115.7(3) . . . . ?
C20 N4 C16 C17 -54.1(5) . . . . ?
C23 N5 C21 C22 170.6(5) . . . . ?
C24 N5 C21 C22 -72.3(15) . . . . ?
C25 N6 C22 C21 178.2(7) . . . . ?
C26 N6 C22 C21 -60.1(8) . . . . ?
C29 N7 C27 C28 178.0(3) . . . . ?
C30 N7 C27 C28 -61.2(4) . . . . ?
C31 N8 C28 C27 157.1(3) . . . . ?
C32 N8 C28 C27 -81.8(4) . . . . ?
C24A N5 C21A C22A -166(5) . . . . ?
C23A N5 C21A C22A 67(2) . . . . ?
C25A N6A C22A C21A 80(3) . . . . ?
C26A N6A C22A C21A -169(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END

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