# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_0606_2
_database_code_depnum_ccdc_archive 'CCDC 988259'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C96 H138 Al3 N3 O12), 5(C7 H8), 3(C2 H3 N) '
_chemical_formula_sum            'C233 H325 Al6 N9 O24'
_chemical_formula_weight         3797.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.9563(4)
_cell_length_b                   16.2903(4)
_cell_length_c                   38.5631(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.677(3)
_cell_angle_gamma                90.00
_cell_volume                     11662.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4112
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63923
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19495
_reflns_number_gt                14781
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       ?
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1170P)²+14.1917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19495
_refine_ls_number_parameters     1273
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.23671(5) 0.18907(6) 0.21765(2) 0.0277(2) Uani 1 1 d . A 1
Al2 Al 0.28841(4) -0.10172(5) 0.16863(2) 0.02538(19) Uani 1 1 d . A 1
Al3 Al 0.39358(4) 0.16521(5) 0.11770(2) 0.0264(2) Uani 1 1 d . A 1
N1 N 0.17392(13) 0.11482(15) 0.24608(6) 0.0275(5) Uani 1 1 d . A 1
N2 N 0.34569(13) -0.15620(15) 0.13321(6) 0.0281(5) Uani 1 1 d . A 1
N3 N 0.39059(16) 0.29372(17) 0.12309(8) 0.0383(6) Uani 1 1 d . A 1
O1 O 0.16034(11) 0.24172(14) 0.19675(6) 0.0346(5) Uani 1 1 d . A 1
O2 O 0.29041(11) 0.22545(14) 0.25642(6) 0.0345(5) Uani 1 1 d . A 1
O3 O 0.25719(11) 0.08908(13) 0.20095(6) 0.0329(5) Uani 1 1 d . A 1
O4 O 0.23808(11) -0.04574(12) 0.19874(6) 0.0302(4) Uani 1 1 d . A 1
O5 O 0.20640(11) -0.13432(14) 0.14304(6) 0.0329(5) Uani 1 1 d . A 1
O6 O 0.33433(11) -0.15704(13) 0.20469(5) 0.0316(5) Uani 1 1 d . A 1
O7 O 0.33003(11) -0.00736(13) 0.15510(5) 0.0305(4) Uani 1 1 d . A 1
O8 O 0.39123(10) 0.04980(12) 0.11783(5) 0.0278(4) Uani 1 1 d . A 1
O9 O 0.33714(13) 0.16913(14) 0.07638(6) 0.0371(5) Uani 1 1 d . A 1
O10 O 0.48619(11) 0.16444(14) 0.11959(6) 0.0359(5) Uani 1 1 d . A 1
O11 O 0.35344(11) 0.17042(13) 0.15760(5) 0.0315(5) Uani 1 1 d . A 1
O12 O 0.29334(13) 0.24456(13) 0.19032(6) 0.0369(5) Uani 1 1 d . A 1
C1 C 0.08965(17) 0.22040(19) 0.18813(8) 0.0328(6) Uani 1 1 d . A 1
C2 C 0.04675(19) 0.2469(2) 0.15566(9) 0.0384(7) Uani 1 1 d . A 1
C3 C -0.02397(19) 0.2197(2) 0.14777(9) 0.0424(8) Uani 1 1 d . A 1
H3 H -0.0526 0.2361 0.1264 0.051 Uiso 1 1 calc R A 1
C4 C -0.05484(18) 0.1695(2) 0.16992(9) 0.0419(8) Uani 1 1 d . A 1
C5 C -0.01221(17) 0.1482(2) 0.20224(9) 0.0374(7) Uani 1 1 d . A 1
H5 H -0.0316 0.1162 0.2180 0.045 Uiso 1 1 calc R A 1
C6 C 0.05937(16) 0.1739(2) 0.21167(8) 0.0330(6) Uani 1 1 d . A 1
C7 C 0.10320(16) 0.1542(2) 0.24767(8) 0.0342(7) Uani 1 1 d . A 1
H7A H 0.1120 0.2044 0.2614 0.041 Uiso 1 1 calc R A 1
H7B H 0.0758 0.1176 0.2598 0.041 Uiso 1 1 calc R A 1
C8 C 0.0784(2) 0.3007(3) 0.12945(10) 0.0507(9) Uani 1 1 d . A 1
C9 C 0.1303(3) 0.2485(3) 0.11333(11) 0.0679(13) Uani 1 1 d . A 1
H9A H 0.1054 0.2013 0.1021 0.102 Uiso 1 1 calc R A 1
H9B H 0.1696 0.2311 0.1317 0.102 Uiso 1 1 calc R A 1
H9C H 0.1486 0.2803 0.0961 0.102 Uiso 1 1 calc R A 1
C10 C 0.1175(2) 0.3765(3) 0.14757(11) 0.0555(10) Uani 1 1 d . A 1
H10A H 0.0844 0.4090 0.1576 0.083 Uiso 1 1 calc R A 1
H10B H 0.1357 0.4086 0.1305 0.083 Uiso 1 1 calc R A 1
H10C H 0.1567 0.3593 0.1660 0.083 Uiso 1 1 calc R A 1
C11 C 0.0182(3) 0.3335(4) 0.09952(14) 0.0874(19) Uani 1 1 d . A 1
H11A H -0.0146 0.3664 0.1095 0.131 Uiso 1 1 calc R A 1
H11B H -0.0073 0.2882 0.0869 0.131 Uiso 1 1 calc R A 1
H11C H 0.0391 0.3663 0.0835 0.131 Uiso 1 1 calc R A 1
C12 C -0.13315(18) 0.1384(3) 0.15770(11) 0.0496(9) Uani 1 1 d . A 1
C13 C -0.1363(2) 0.0818(3) 0.12588(13) 0.0657(12) Uani 1 1 d . A 1
H13A H -0.1198 0.1109 0.1074 0.099 Uiso 1 1 calc R A 1
H13B H -0.1850 0.0640 0.1175 0.099 Uiso 1 1 calc R A 1
H13C H -0.1060 0.0349 0.1328 0.099 Uiso 1 1 calc R A 1
C14 C -0.1593(2) 0.0914(3) 0.18659(13) 0.0641(12) Uani 1 1 d . A 1
H14A H -0.1576 0.1265 0.2068 0.096 Uiso 1 1 calc R A 1
H14B H -0.1290 0.0445 0.1933 0.096 Uiso 1 1 calc R A 1
H14C H -0.2080 0.0736 0.1780 0.096 Uiso 1 1 calc R A 1
C15 C -0.1831(2) 0.2121(3) 0.14695(14) 0.0691(13) Uani 1 1 d . A 1
H15A H -0.1672 0.2425 0.1286 0.104 Uiso 1 1 calc R A 1
H15B H -0.1821 0.2470 0.1671 0.104 Uiso 1 1 calc R A 1
H15C H -0.2314 0.1931 0.1384 0.104 Uiso 1 1 calc R A 1
C16 C 0.27470(17) 0.2382(2) 0.28858(8) 0.0336(6) Uani 1 1 d . A 1
C17 C 0.29636(19) 0.3106(2) 0.30743(9) 0.0409(7) Uani 1 1 d . A 1
C18 C 0.2768(2) 0.3206(2) 0.33993(10) 0.0516(9) Uani 1 1 d . A 1
H18 H 0.2905 0.3687 0.3524 0.062 Uiso 1 1 calc R A 1
C19 C 0.2380(3) 0.2631(2) 0.35485(10) 0.0539(10) Uani 1 1 d . A 1
C20 C 0.2180(2) 0.1911(2) 0.33565(9) 0.0440(8) Uani 1 1 d . A 1
H20 H 0.1920 0.1512 0.3450 0.053 Uiso 1 1 calc R A 1
C21 C 0.23610(17) 0.1780(2) 0.30310(8) 0.0348(7) Uani 1 1 d . A 1
C22 C 0.21650(16) 0.0998(2) 0.28260(8) 0.0321(6) Uani 1 1 d . A 1
H22A H 0.2603 0.0704 0.2810 0.039 Uiso 1 1 calc R A 1
H22B H 0.1887 0.0652 0.2953 0.039 Uiso 1 1 calc R A 1
C23 C 0.3412(2) 0.3753(2) 0.29213(10) 0.0431(8) Uani 1 1 d . A 1
C24 C 0.2948(2) 0.4155(2) 0.25880(11) 0.0479(8) Uani 1 1 d . A 1
H24A H 0.2530 0.4402 0.2649 0.072 Uiso 1 1 calc R A 1
H24B H 0.2802 0.3744 0.2410 0.072 Uiso 1 1 calc R A 1
H24C H 0.3226 0.4568 0.2499 0.072 Uiso 1 1 calc R A 1
C25 C 0.4083(2) 0.3353(3) 0.28345(13) 0.0577(11) Uani 1 1 d . A 1
H25A H 0.4359 0.3759 0.2740 0.087 Uiso 1 1 calc R A 1
H25B H 0.3943 0.2926 0.2663 0.087 Uiso 1 1 calc R A 1
H25C H 0.4370 0.3124 0.3046 0.087 Uiso 1 1 calc R A 1
C26 C 0.3660(3) 0.4451(3) 0.31874(12) 0.0675(13) Uani 1 1 d . A 1
H26A H 0.3246 0.4714 0.3247 0.101 Uiso 1 1 calc R A 1
H26B H 0.3931 0.4846 0.3084 0.101 Uiso 1 1 calc R A 1
H26C H 0.3957 0.4230 0.3398 0.101 Uiso 1 1 calc R A 1
C27 C 0.2155(3) 0.2767(3) 0.39015(11) 0.0693(14) Uani 1 1 d . A 1
C28 C 0.2463(7) 0.3598(5) 0.4070(2) 0.166(5) Uani 1 1 d . A 1
H28A H 0.2977 0.3604 0.4093 0.249 Uiso 1 1 calc R A 1
H28B H 0.2348 0.3655 0.4300 0.249 Uiso 1 1 calc R A 1
H28C H 0.2255 0.4044 0.3922 0.249 Uiso 1 1 calc R A 1
C29 C 0.2533(3) 0.2136(5) 0.41706(12) 0.0912(19) Uani 1 1 d . A 1
H29A H 0.3045 0.2182 0.4193 0.137 Uiso 1 1 calc R A 1
H29B H 0.2381 0.1594 0.4091 0.137 Uiso 1 1 calc R A 1
H29C H 0.2409 0.2237 0.4396 0.137 Uiso 1 1 calc R A 1
C30 C 0.1380(4) 0.2717(7) 0.38601(17) 0.141(4) Uani 1 1 d . A 1
H30A H 0.1249 0.2805 0.4085 0.212 Uiso 1 1 calc R A 1
H30B H 0.1219 0.2184 0.3772 0.212 Uiso 1 1 calc R A 1
H30C H 0.1157 0.3129 0.3696 0.212 Uiso 1 1 calc R A 1
C31 C 0.16355(16) 0.03611(19) 0.22700(8) 0.0313(6) Uani 1 1 d . A 1
H31A H 0.1179 0.0363 0.2102 0.038 Uiso 1 1 calc R A 1
H31B H 0.1629 -0.0085 0.2436 0.038 Uiso 1 1 calc R A 1
C32 C 0.22440(15) 0.02414(19) 0.20780(8) 0.0293(6) Uani 1 1 d . A 1
C33 C 0.18663(15) -0.15269(19) 0.10866(8) 0.0309(6) Uani 1 1 d . A 1
C34 C 0.11813(16) -0.1289(2) 0.08896(9) 0.0370(7) Uani 1 1 d . A 1
C35 C 0.10235(17) -0.1476(2) 0.05323(9) 0.0403(8) Uani 1 1 d . A 1
H35 H 0.0580 -0.1310 0.0401 0.048 Uiso 1 1 calc R A 1
C36 C 0.14910(18) -0.1900(2) 0.03546(9) 0.0377(7) Uani 1 1 d . A 1
C37 C 0.21469(17) -0.2146(2) 0.05599(9) 0.0349(7) Uani 1 1 d . A 1
H37 H 0.2469 -0.2435 0.0454 0.042 Uiso 1 1 calc R A 1
C38 C 0.23323(16) -0.19703(19) 0.09181(8) 0.0315(6) Uani 1 1 d . A 1
C39 C 0.30446(16) -0.22566(19) 0.11352(9) 0.0324(6) Uani 1 1 d . A 1
H39A H 0.2958 -0.2671 0.1302 0.039 Uiso 1 1 calc R A 1
H39B H 0.3328 -0.2505 0.0980 0.039 Uiso 1 1 calc R A 1
C40 C 0.06373(19) -0.0834(3) 0.10704(10) 0.0539(10) Uani 1 1 d . A 1
C41 C 0.0930(2) -0.0003(3) 0.12162(12) 0.0663(13) Uani 1 1 d . A 1
H41A H 0.1039 0.0326 0.1027 0.099 Uiso 1 1 calc R A 1
H41B H 0.1361 -0.0083 0.1393 0.099 Uiso 1 1 calc R A 1
H41C H 0.0576 0.0271 0.1320 0.099 Uiso 1 1 calc R A 1
C42 C -0.0076(2) -0.0684(4) 0.08036(12) 0.0826(18) Uani 1 1 d . A 1
H42A H -0.0270 -0.1200 0.0708 0.124 Uiso 1 1 calc R A 1
H42B H 0.0013 -0.0340 0.0615 0.124 Uiso 1 1 calc R A 1
H42C H -0.0414 -0.0420 0.0922 0.124 Uiso 1 1 calc R A 1
C43 C 0.0466(2) -0.1352(4) 0.13703(12) 0.0774(17) Uani 1 1 d . A 1
H43A H 0.0282 -0.1875 0.1279 0.116 Uiso 1 1 calc R A 1
H43B H 0.0112 -0.1077 0.1474 0.116 Uiso 1 1 calc R A 1
H43C H 0.0897 -0.1432 0.1547 0.116 Uiso 1 1 calc R A 1
C44 C 0.1300(2) -0.2095(3) -0.00409(10) 0.0466(8) Uani 1 1 d . A 1
C45 C 0.1901(3) -0.1787(4) -0.02230(12) 0.0728(14) Uani 1 1 d . A 1
H45A H 0.1778 -0.1911 -0.0471 0.109 Uiso 1 1 calc R A 1
H45B H 0.2346 -0.2053 -0.0120 0.109 Uiso 1 1 calc R A 1
H45C H 0.1955 -0.1204 -0.0191 0.109 Uiso 1 1 calc R A 1
C46 C 0.0601(3) -0.1672(3) -0.02319(11) 0.0682(13) Uani 1 1 d . A 1
H46A H 0.0507 -0.1815 -0.0478 0.102 Uiso 1 1 calc R A 1
H46B H 0.0653 -0.1088 -0.0207 0.102 Uiso 1 1 calc R A 1
H46C H 0.0206 -0.1851 -0.0129 0.102 Uiso 1 1 calc R A 1
C47 C 0.1232(3) -0.3025(3) -0.00938(12) 0.0656(12) Uani 1 1 d . A 1
H47A H 0.1112 -0.3146 -0.0342 0.098 Uiso 1 1 calc R A 1
H47B H 0.0860 -0.3230 0.0019 0.098 Uiso 1 1 calc R A 1
H47C H 0.1681 -0.3283 0.0009 0.098 Uiso 1 1 calc R A 1
C48 C 0.37502(15) -0.22484(19) 0.20834(8) 0.0294(6) Uani 1 1 d . A 1
C49 C 0.37924(15) -0.2762(2) 0.23830(8) 0.0320(6) Uani 1 1 d . A 1
C50 C 0.42499(16) -0.3433(2) 0.24128(9) 0.0348(7) Uani 1 1 d . A 1
H50 H 0.4286 -0.3767 0.2611 0.042 Uiso 1 1 calc R A 1
C51 C 0.46645(15) -0.3642(2) 0.21601(9) 0.0342(7) Uani 1 1 d . A 1
C52 C 0.45922(15) -0.3134(2) 0.18640(8) 0.0329(6) Uani 1 1 d . A 1
H52 H 0.4844 -0.3259 0.1687 0.039 Uiso 1 1 calc R A 1
C53 C 0.41499(15) -0.24434(19) 0.18273(8) 0.0299(6) Uani 1 1 d . A 1
C54 C 0.41761(15) -0.18406(19) 0.15338(8) 0.0305(6) Uani 1 1 d . A 1
H54A H 0.4447 -0.1362 0.1635 0.037 Uiso 1 1 calc R A 1
H54B H 0.4437 -0.2090 0.1369 0.037 Uiso 1 1 calc R A 1
C55 C 0.33457(18) -0.2566(2) 0.26651(9) 0.0396(7) Uani 1 1 d . A 1
C56 C 0.25408(19) -0.2613(3) 0.24973(12) 0.0543(10) Uani 1 1 d . A 1
H56A H 0.2430 -0.3149 0.2397 0.081 Uiso 1 1 calc R A 1
H56B H 0.2426 -0.2207 0.2314 0.081 Uiso 1 1 calc R A 1
H56C H 0.2263 -0.2514 0.2675 0.081 Uiso 1 1 calc R A 1
C57 C 0.3535(2) -0.1718(2) 0.28259(9) 0.0489(9) Uani 1 1 d . A 1
H57A H 0.4039 -0.1698 0.2930 0.073 Uiso 1 1 calc R A 1
H57B H 0.3260 -0.1616 0.3005 0.073 Uiso 1 1 calc R A 1
H57C H 0.3423 -0.1309 0.2644 0.073 Uiso 1 1 calc R A 1
C58 C 0.3496(2) -0.3188(3) 0.29735(11) 0.0545(10) Uani 1 1 d . A 1
H58A H 0.3383 -0.3732 0.2883 0.082 Uiso 1 1 calc R A 1
H58B H 0.3202 -0.3057 0.3142 0.082 Uiso 1 1 calc R A 1
H58C H 0.3995 -0.3161 0.3087 0.082 Uiso 1 1 calc R A 1
C59 C 0.51653(18) -0.4392(2) 0.22178(9) 0.0403(7) Uani 1 1 d . A 1
C60 C 0.5645(2) -0.4433(3) 0.19420(14) 0.0622(12) Uani 1 1 d . A 1
H60A H 0.5936 -0.3946 0.1958 0.093 Uiso 1 1 calc R A 1
H60B H 0.5348 -0.4470 0.1709 0.093 Uiso 1 1 calc R A 1
H60C H 0.5951 -0.4907 0.1986 0.093 Uiso 1 1 calc R A 1
C61 C 0.4712(2) -0.5165(2) 0.21870(14) 0.0592(11) Uani 1 1 d . A 1
H61A H 0.4402 -0.5186 0.1957 0.089 Uiso 1 1 calc R A 1
H61B H 0.4426 -0.5162 0.2366 0.089 Uiso 1 1 calc R A 1
H61C H 0.5022 -0.5637 0.2218 0.089 Uiso 1 1 calc R A 1
C62 C 0.5665(3) -0.4340(4) 0.25797(14) 0.0826(17) Uani 1 1 d . A 1
H62A H 0.5946 -0.3847 0.2594 0.124 Uiso 1 1 calc R A 1
H62B H 0.5980 -0.4807 0.2613 0.124 Uiso 1 1 calc R A 1
H62C H 0.5384 -0.4333 0.2761 0.124 Uiso 1 1 calc R A 1
C63 C 0.35897(16) -0.08982(18) 0.10935(8) 0.0281(6) Uani 1 1 d . A 1
H63A H 0.3209 -0.0888 0.0883 0.034 Uiso 1 1 calc R A 1
H63B H 0.4044 -0.0988 0.1021 0.034 Uiso 1 1 calc R A 1
C64 C 0.36097(14) -0.00952(18) 0.12897(8) 0.0272(6) Uani 1 1 d . A 1
C65 C 0.29131(18) 0.2255(2) 0.05839(9) 0.0400(8) Uani 1 1 d . A 1
C66 C 0.23140(19) 0.1999(3) 0.03306(9) 0.0468(9) Uani 1 1 d . A 1
C67 C 0.1856(2) 0.2621(4) 0.01590(12) 0.0700(15) Uani 1 1 d . A 1
H67 H 0.1455 0.2462 -0.0009 0.084 Uiso 1 1 calc R A 1
C68 C 0.1958(3) 0.3439(4) 0.02218(16) 0.0816(19) Uani 1 1 d . A 1
C69 C 0.2568(3) 0.3667(3) 0.04699(14) 0.0709(15) Uani 1 1 d . A 1
H69 H 0.2656 0.4222 0.0517 0.085 Uiso 1 1 calc R A 1
C70 C 0.3049(2) 0.3091(2) 0.06498(11) 0.0487(9) Uani 1 1 d . A 1
C71 C 0.3742(2) 0.3369(2) 0.08806(10) 0.0476(9) Uani 1 1 d . A 1
H71A H 0.4133 0.3273 0.0758 0.057 Uiso 1 1 calc R A 1
H71B H 0.3716 0.3955 0.0921 0.057 Uiso 1 1 calc R A 1
C72 C 0.2175(2) 0.1086(3) 0.02446(10) 0.0540(10) Uani 1 1 d . A 1
C73 C 0.2818(2) 0.0701(4) 0.01147(14) 0.089(2) Uani 1 1 d . A 1
H73A H 0.2894 0.0987 -0.0092 0.133 Uiso 1 1 calc R A 1
H73B H 0.2718 0.0133 0.0058 0.133 Uiso 1 1 calc R A 1
H73C H 0.3243 0.0742 0.0298 0.133 Uiso 1 1 calc R A 1
C74 C 0.2053(3) 0.0630(3) 0.05741(12) 0.0604(11) Uani 1 1 d . A 1
H74A H 0.2465 0.0704 0.0763 0.091 Uiso 1 1 calc R A 1
H74B H 0.1986 0.0056 0.0522 0.091 Uiso 1 1 calc R A 1
H74C H 0.1633 0.0845 0.0645 0.091 Uiso 1 1 calc R A 1
C75 C 0.1502(2) 0.0945(5) -0.00456(13) 0.0864(19) Uani 1 1 d . A 1
H75A H 0.1557 0.1223 -0.0258 0.130 Uiso 1 1 calc R A 1
H75B H 0.1086 0.1157 0.0032 0.130 Uiso 1 1 calc R A 1
H75C H 0.1440 0.0368 -0.0092 0.130 Uiso 1 1 calc R A 1
C76 C 0.1442(3) 0.4103(4) 0.00333(18) 0.114(2) Uani 1 1 d DU A 1
C77 C 0.1827(3) 0.4645(3) -0.01818(13) 0.0700(13) Uani 1 1 d U A 1
H77A H 0.2000 0.4320 -0.0355 0.105 Uiso 1 1 calc R A 1
H77B H 0.2228 0.4905 -0.0029 0.105 Uiso 1 1 calc R A 1
H77C H 0.1502 0.5056 -0.0299 0.105 Uiso 1 1 calc R A 1
C78 C 0.0794(4) 0.3737(6) -0.0209(3) 0.185(4) Uani 1 1 d U A 1
H78A H 0.0506 0.4169 -0.0336 0.278 Uiso 1 1 calc R A 1
H78B H 0.0513 0.3435 -0.0072 0.278 Uiso 1 1 calc R A 1
H78C H 0.0951 0.3375 -0.0375 0.278 Uiso 1 1 calc R A 1
C79 C 0.1193(6) 0.4644(6) 0.0312(2) 0.201(4) Uani 1 1 d DU A 1
H79A H 0.0943 0.4311 0.0454 0.301 Uiso 0.50 1 calc PR A 1
H79B H 0.0875 0.5063 0.0196 0.301 Uiso 0.50 1 calc PR A 1
H79C H 0.1604 0.4894 0.0461 0.301 Uiso 0.50 1 calc PR A 1
H79D H 0.1338 0.5201 0.0286 0.301 Uiso 0.50 1 calc PR A 1
H79E H 0.1406 0.4449 0.0545 0.301 Uiso 0.50 1 calc PR A 1
H79F H 0.0677 0.4618 0.0280 0.301 Uiso 0.50 1 calc PR A 1
C80 C 0.53018(17) 0.2238(2) 0.11231(9) 0.0383(7) Uani 1 1 d . A 1
C81 C 0.58393(17) 0.2071(2) 0.09243(9) 0.0406(8) Uani 1 1 d . A 1
C82 C 0.62943(18) 0.2720(3) 0.08789(9) 0.0459(9) Uani 1 1 d . A 1
H82 H 0.6656 0.2617 0.0754 0.055 Uiso 1 1 calc R A 1
C83 C 0.6244(2) 0.3510(3) 0.10083(10) 0.0518(10) Uani 1 1 d . A 1
C84 C 0.5688(2) 0.3659(3) 0.11869(10) 0.0530(10) Uani 1 1 d . A 1
H84 H 0.5622 0.4186 0.1268 0.064 Uiso 1 1 calc R A 1
C85 C 0.5229(2) 0.3030(2) 0.12458(9) 0.0456(9) Uani 1 1 d . A 1
C86 C 0.4629(2) 0.3202(2) 0.14398(10) 0.0499(10) Uani 1 1 d . A 1
H86A H 0.4727 0.2916 0.1665 0.060 Uiso 1 1 calc R A 1
H86B H 0.4617 0.3786 0.1488 0.060 Uiso 1 1 calc R A 1
C87 C 0.59048(18) 0.1218(2) 0.07660(10) 0.0448(8) Uani 1 1 d . A 1
C88 C 0.5201(2) 0.1005(3) 0.05034(11) 0.0528(9) Uani 1 1 d . A 1
H88A H 0.5107 0.1414 0.0321 0.079 Uiso 1 1 calc R A 1
H88B H 0.4809 0.0990 0.0627 0.079 Uiso 1 1 calc R A 1
H88C H 0.5249 0.0478 0.0399 0.079 Uiso 1 1 calc R A 1
C89 C 0.6071(2) 0.0578(3) 0.10604(11) 0.0565(10) Uani 1 1 d . A 1
H89A H 0.5698 0.0586 0.1196 0.085 Uiso 1 1 calc R A 1
H89B H 0.6525 0.0703 0.1212 0.085 Uiso 1 1 calc R A 1
H89C H 0.6092 0.0044 0.0958 0.085 Uiso 1 1 calc R A 1
C90 C 0.6516(2) 0.1178(3) 0.05585(12) 0.0592(11) Uani 1 1 d . A 1
H90A H 0.6429 0.1574 0.0370 0.089 Uiso 1 1 calc R A 1
H90B H 0.6533 0.0638 0.0461 0.089 Uiso 1 1 calc R A 1
H90C H 0.6966 0.1296 0.0715 0.089 Uiso 1 1 calc R A 1
C91 C 0.6756(2) 0.4214(3) 0.09545(11) 0.0598(11) Uani 1 1 d . A 1
C92 C 0.7129(4) 0.4555(4) 0.13158(15) 0.102(2) Uani 1 1 d . A 1
H92A H 0.7391 0.4123 0.1455 0.154 Uiso 1 1 calc R A 1
H92B H 0.6773 0.4770 0.1436 0.154 Uiso 1 1 calc R A 1
H92C H 0.7455 0.4984 0.1283 0.154 Uiso 1 1 calc R A 1
C93 C 0.6338(3) 0.4870(3) 0.07270(18) 0.0860(17) Uani 1 1 d . A 1
H93A H 0.5959 0.5067 0.0837 0.129 Uiso 1 1 calc R A 1
H93B H 0.6133 0.4646 0.0498 0.129 Uiso 1 1 calc R A 1
H93C H 0.6654 0.5315 0.0700 0.129 Uiso 1 1 calc R A 1
C94 C 0.7353(3) 0.3914(4) 0.07718(16) 0.0795(16) Uani 1 1 d . A 1
H94A H 0.7628 0.3494 0.0913 0.119 Uiso 1 1 calc R A 1
H94B H 0.7664 0.4365 0.0745 0.119 Uiso 1 1 calc R A 1
H94C H 0.7143 0.3696 0.0543 0.119 Uiso 1 1 calc R A 1
C95 C 0.3345(2) 0.3114(2) 0.14395(11) 0.0469(9) Uani 1 1 d . A 1
H95A H 0.2890 0.3236 0.1282 0.056 Uiso 1 1 calc R A 1
H95B H 0.3485 0.3585 0.1592 0.056 Uiso 1 1 calc R A 1
C96 C 0.32698(17) 0.2363(2) 0.16603(8) 0.0333(7) Uani 1 1 d . A 1
C113 C 0.3880(6) 0.6953(9) 0.0176(3) 0.079(4) Uani 0.454(10) 1 d P B 1
H11D H 0.3674 0.7401 0.0028 0.119 Uiso 0.454(10) 1 calc PR B 1
H11E H 0.3516 0.6702 0.0281 0.119 Uiso 0.454(10) 1 calc PR B 1
H11F H 0.4070 0.6554 0.0036 0.119 Uiso 0.454(10) 1 calc PR B 1
C114 C 0.4461(4) 0.7260(6) 0.0456(2) 0.054(3) Uani 0.454(10) 1 d PG B 1
C119 C 0.4845(5) 0.6726(5) 0.0706(2) 0.057(3) Uani 0.454(10) 1 d PG B 1
H119 H 0.4722 0.6173 0.0701 0.068 Uiso 0.454(10) 1 calc PR B 1
C118 C 0.5412(6) 0.7019(8) 0.0962(2) 0.085(8) Uani 0.454(10) 1 d PG B 1
H118 H 0.5669 0.6661 0.1129 0.102 Uiso 0.454(10) 1 calc PR B 1
C117 C 0.5595(5) 0.7846(9) 0.0969(3) 0.127(12) Uani 0.454(10) 1 d PG B 1
H117 H 0.5975 0.8042 0.1140 0.153 Uiso 0.454(10) 1 calc PR B 1
C116 C 0.5211(6) 0.8380(6) 0.0719(3) 0.087(5) Uani 0.454(10) 1 d PG B 1
H116 H 0.5334 0.8933 0.0723 0.104 Uiso 0.454(10) 1 calc PR B 1
C115 C 0.4644(6) 0.8087(6) 0.0462(3) 0.064(4) Uani 0.454(10) 1 d PG B 1
H115 H 0.4387 0.8444 0.0295 0.077 Uiso 0.454(10) 1 calc PR B 1
C120 C 0.3626(8) 0.6179(10) 0.0406(4) 0.124(6) Uani 0.546(10) 1 d P B 2
H12A H 0.3308 0.6468 0.0221 0.186 Uiso 0.546(10) 1 calc PR B 2
H12B H 0.3367 0.6015 0.0584 0.186 Uiso 0.546(10) 1 calc PR B 2
H12C H 0.3813 0.5702 0.0310 0.186 Uiso 0.546(10) 1 calc PR B 2
C122 C 0.4293(5) 0.7525(6) 0.0447(2) 0.090(6) Uani 0.546(10) 1 d PG B 2
H122 H 0.3943 0.7730 0.0262 0.108 Uiso 0.546(10) 1 calc PR B 2
C123 C 0.4874(6) 0.8014(6) 0.0600(3) 0.088(5) Uani 0.546(10) 1 d PG B 2
H123 H 0.4913 0.8546 0.0518 0.106 Uiso 0.546(10) 1 calc PR B 2
C124 C 0.5397(5) 0.7708(8) 0.0875(3) 0.117(7) Uani 0.546(10) 1 d PG B 2
H124 H 0.5786 0.8035 0.0977 0.140 Uiso 0.546(10) 1 calc PR B 2
C125 C 0.5340(5) 0.6912(9) 0.0997(2) 0.120(10) Uani 0.546(10) 1 d PG B 2
H125 H 0.5690 0.6707 0.1181 0.144 Uiso 0.546(10) 1 calc PR B 2
C126 C 0.4759(5) 0.6423(6) 0.0843(2) 0.087(4) Uani 0.546(10) 1 d PG B 2
H126 H 0.4721 0.5891 0.0925 0.105 Uiso 0.546(10) 1 calc PR B 2
C121 C 0.4236(4) 0.6730(6) 0.0568(2) 0.068(3) Uani 0.546(10) 1 d PG B 2
C99 C -0.0739(12) 0.4967(14) 0.1702(6) 0.183(9) Uiso 0.50 1 d PD C 1
H99A H -0.1091 0.5291 0.1788 0.274 Uiso 0.50 1 calc PR C 1
H99B H -0.0487 0.4625 0.1890 0.274 Uiso 0.50 1 calc PR C 1
H99C H -0.0975 0.4629 0.1509 0.274 Uiso 0.50 1 calc PR C 1
C107 C 0.0822(10) 0.6535(12) 0.1347(6) 0.33(2) Uiso 0.50 1 d PGD C 1
H10F H 0.1161 0.6867 0.1271 0.398 Uiso 0.50 1 calc PR C 1
C108 C 0.0760(12) 0.6545(13) 0.1700(6) 0.30(2) Uiso 0.50 1 d PGD C 1
H10D H 0.1057 0.6884 0.1860 0.363 Uiso 0.50 1 calc PR C 1
C109 C 0.0253(12) 0.6050(13) 0.1812(4) 0.237(14) Uiso 0.50 1 d PGD C 1
H10E H 0.0211 0.6057 0.2048 0.284 Uiso 0.50 1 calc PR C 1
C110 C -0.0192(9) 0.5544(10) 0.1572(4) 0.287(18) Uiso 0.50 1 d PGD C 1
C111 C -0.0130(10) 0.5534(11) 0.1219(4) 0.186(10) Uiso 0.50 1 d PGD C 1
H111 H -0.0427 0.5196 0.1058 0.223 Uiso 0.50 1 calc PR C 1
C112 C 0.0377(11) 0.6030(12) 0.1106(5) 0.177(9) Uiso 0.50 1 d PGD C 1
H11G H 0.0419 0.6023 0.0870 0.213 Uiso 0.50 1 calc PR C 1
C106 C 0.1071(5) 0.6242(7) 0.1013(4) 0.086(3) Uani 0.50 1 d PU D 3
H10G H 0.1024 0.6656 0.0833 0.129 Uiso 0.50 1 calc PR D 3
H10H H 0.0932 0.6466 0.1219 0.129 Uiso 0.50 1 calc PR D 3
H10I H 0.0766 0.5785 0.0927 0.129 Uiso 0.50 1 calc PR D 3
C100 C 0.2944(4) 0.5656(5) 0.15730(14) 0.063(3) Uani 0.50 1 d PGU D 3
H10J H 0.3153 0.5604 0.1812 0.075 Uiso 0.50 1 calc PR D 3
C101 C 0.3355(3) 0.5531(5) 0.1317(2) 0.059(2) Uani 0.50 1 d PGU D 3
H10K H 0.3840 0.5396 0.1385 0.070 Uiso 0.50 1 calc PR D 3
C102 C 0.3041(3) 0.5609(4) 0.09605(18) 0.062(2) Uani 0.50 1 d PGU D 3
H10L H 0.3317 0.5526 0.0789 0.074 Uiso 0.50 1 calc PR D 3
C103 C 0.2316(3) 0.5811(4) 0.08593(13) 0.0589(19) Uani 0.50 1 d PGU D 3
H10M H 0.2107 0.5863 0.0620 0.071 Uiso 0.50 1 calc PR D 3
C104 C 0.1905(2) 0.5936(4) 0.11149(16) 0.0593(19) Uani 0.50 1 d PGU D 3
C105 C 0.2219(3) 0.5859(5) 0.14717(14) 0.064(2) Uani 0.50 1 d PGU D 3
H10N H 0.1943 0.5942 0.1643 0.077 Uiso 0.50 1 calc PR D 3
N5 N 0.3096(10) 0.5331(9) 0.1205(4) 0.113(5) Uani 0.50 1 d P E 4
C137 C 0.2939(11) 0.5447(9) 0.1449(4) 0.082(5) Uani 0.50 1 d P E 4
C138 C 0.2683(7) 0.5629(9) 0.1777(3) 0.084(3) Uani 0.50 1 d P E 4
H13G H 0.3041 0.5943 0.1933 0.127 Uiso 0.50 1 calc PR E 4
H13H H 0.2598 0.5124 0.1890 0.127 Uiso 0.50 1 calc PR E 4
H13I H 0.2243 0.5937 0.1720 0.127 Uiso 0.50 1 calc PR E 4
N4 N 0.4286(11) 0.4609(9) 0.0258(4) 0.330(14) Uani 1 1 d D . .
C135 C 0.4362(9) 0.4001(12) 0.0126(4) 0.234(11) Uani 1 1 d D . .
C136 C 0.4057(8) 0.3216(12) 0.0002(3) 0.351(18) Uani 1 1 d D . .
H13D H 0.3547 0.3226 -0.0009 0.527 Uiso 1 1 calc R . .
H13E H 0.4271 0.2793 0.0163 0.527 Uiso 1 1 calc R . .
H13F H 0.4151 0.3107 -0.0229 0.527 Uiso 1 1 calc R . .
C128 C 0.0899(17) 0.4685(19) 0.2158(8) 0.51(5) Uiso 0.50 1 d PD F 5
H12D H 0.0630 0.4880 0.1935 0.767 Uiso 0.50 1 calc PR F 5
H12E H 0.1295 0.4356 0.2118 0.767 Uiso 0.50 1 calc PR F 5
H12F H 0.1079 0.5145 0.2306 0.767 Uiso 0.50 1 calc PR F 5
C129 C 0.0412(9) 0.4170(9) 0.2340(4) 0.167(8) Uiso 0.50 1 d PGD F 5
C130 C -0.0307(9) 0.4059(9) 0.2179(3) 0.159(8) Uiso 0.50 1 d PGD F 5
H130 H -0.0488 0.4295 0.1960 0.191 Uiso 0.50 1 calc PR F 5
C131 C -0.0755(7) 0.3597(11) 0.2347(5) 0.179(9) Uiso 0.50 1 d PGD F 5
H131 H -0.1236 0.3523 0.2240 0.215 Uiso 0.50 1 calc PR F 5
C132 C -0.0485(10) 0.3245(11) 0.2675(5) 0.212(12) Uiso 0.50 1 d PGD F 5
H132 H -0.0785 0.2935 0.2788 0.255 Uiso 0.50 1 calc PR F 5
C133 C 0.0234(11) 0.3355(11) 0.2836(4) 0.184(10) Uiso 0.50 1 d PGD F 5
H133 H 0.0416 0.3120 0.3056 0.221 Uiso 0.50 1 calc PR F 5
C134 C 0.0683(8) 0.3818(11) 0.2668(4) 0.186(10) Uiso 0.50 1 d PGD F 5
H134 H 0.1164 0.3892 0.2776 0.223 Uiso 0.50 1 calc PR F 5


_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
Al1 O2 1.734(2) . ?
Al1 O1 1.735(2) . ?
Al1 O3 1.822(2) . ?
Al1 O12 1.881(2) . ?
Al1 N1 2.147(3) . ?
Al2 O6 1.736(2) . ?
Al2 O5 1.747(2) . ?
Al2 O7 1.850(2) . ?
Al2 O4 1.881(2) . ?
Al2 N2 2.105(3) . ?
Al3 O9 1.731(2) . ?
Al3 O10 1.742(2) . ?
Al3 O11 1.852(2) . ?
Al3 O8 1.881(2) . ?
Al3 N3 2.106(3) . ?
N1 C31 1.472(4) . ?
N1 C22 1.495(4) . ?
N1 C7 1.498(4) . ?
N2 C63 1.474(4) . ?
N2 C39 1.493(4) . ?
N2 C54 1.497(4) . ?
N3 C95 1.485(4) . ?
N3 C71 1.499(5) . ?
N3 C86 1.506(5) . ?
O1 C1 1.359(4) . ?
O2 C16 1.349(4) . ?
O3 C32 1.281(4) . ?
O4 C32 1.234(4) . ?
O5 C33 1.337(4) . ?
O6 C48 1.338(4) . ?
O7 C64 1.265(4) . ?
O8 C64 1.244(4) . ?
O9 C65 1.355(4) . ?
O10 C80 1.343(4) . ?
O11 C96 1.255(4) . ?
O12 C96 1.243(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.415(5) . ?
C2 C3 1.386(5) . ?
C2 C8 1.548(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 C12 1.549(5) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.525(7) . ?
C8 C10 1.533(5) . ?
C8 C11 1.545(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.516(6) . ?
C12 C13 1.527(6) . ?
C12 C15 1.534(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.403(5) . ?
C16 C21 1.406(5) . ?
C17 C18 1.387(5) . ?
C17 C23 1.545(5) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(5) . ?
C19 C27 1.523(5) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.505(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C25 1.526(6) . ?
C23 C26 1.540(5) . ?
C23 C24 1.547(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.448(9) . ?
C27 C29 1.532(8) . ?
C27 C28 1.562(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.504(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C38 1.399(4) . ?
C33 C34 1.419(4) . ?
C34 C35 1.383(5) . ?
C34 C40 1.546(5) . ?
C35 C36 1.407(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(5) . ?
C36 C44 1.528(5) . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.511(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C43 1.519(6) . ?
C40 C41 1.527(7) . ?
C40 C42 1.543(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C47 1.532(6) . ?
C44 C45 1.538(6) . ?
C44 C46 1.543(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C53 1.398(4) . ?
C48 C49 1.416(4) . ?
C49 C50 1.385(5) . ?
C49 C55 1.541(4) . ?
C50 C51 1.412(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(5) . ?
C51 C59 1.535(4) . ?
C52 C53 1.393(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.507(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C57 1.526(5) . ?
C55 C56 1.534(5) . ?
C55 C58 1.544(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C61 1.515(5) . ?
C59 C62 1.522(6) . ?
C59 C60 1.534(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.508(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 C70 1.400(6) . ?
C65 C66 1.403(5) . ?
C66 C67 1.410(6) . ?
C66 C72 1.536(6) . ?
C67 C68 1.361(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.394(9) . ?
C68 C76 1.539(6) . ?
C69 C70 1.392(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.499(6) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C74 1.528(6) . ?
C72 C75 1.535(5) . ?
C72 C73 1.542(6) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.499(7) . ?
C76 C78 1.507(12) . ?
C76 C79 1.536(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 H79D 0.9600 . ?
C79 H79E 0.9600 . ?
C79 H79F 0.9600 . ?
C80 C85 1.390(5) . ?
C80 C81 1.420(5) . ?
C81 C82 1.398(5) . ?
C81 C87 1.532(5) . ?
C82 C83 1.391(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.391(6) . ?
C83 C91 1.544(5) . ?
C84 C85 1.393(5) . ?
C84 H84 0.9300 . ?
C85 C86 1.508(5) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C89 1.526(6) . ?
C87 C90 1.536(5) . ?
C87 C88 1.543(5) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C93 1.503(7) . ?
C91 C94 1.528(7) . ?
C91 C92 1.533(7) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.515(5) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C113 C114 1.463(14) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 C119 1.3900 . ?
C114 C115 1.3900 . ?
C119 C118 1.3900 . ?
C119 H119 0.9300 . ?
C118 C117 1.3900 . ?
C118 H118 0.9300 . ?
C117 C116 1.3900 . ?
C117 H117 0.9300 . ?
C116 C115 1.3900 . ?
C116 H116 0.9300 . ?
C115 H115 0.9300 . ?
C120 C121 1.496(16) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C122 C123 1.3900 . ?
C122 C121 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 C121 1.3900 . ?
C126 H126 0.9300 . ?
C99 C110 1.557(17) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 H10F 0.9300 . ?
C108 C109 1.3900 . ?
C108 H10D 0.9300 . ?
C109 C110 1.3900 . ?
C109 H10E 0.9300 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C111 H111 0.9300 . ?
C112 H11G 0.9300 . ?
C106 C104 1.628(11) . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 H10J 0.9300 . ?
C101 C102 1.3900 . ?
C101 H10K 0.9300 . ?
C102 C103 1.3900 . ?
C102 H10L 0.9300 . ?
C103 C104 1.3900 . ?
C103 H10M 0.9300 . ?
C104 C105 1.3900 . ?
C105 H10N 0.9300 . ?
N5 C137 1.06(2) . ?
C137 C138 1.473(19) . ?
C138 H13G 0.9600 . ?
C138 H13H 0.9600 . ?
C138 H13I 0.9600 . ?
N4 C135 1.135(17) . ?
C135 C136 1.444(15) . ?
C136 H13D 0.9600 . ?
C136 H13E 0.9600 . ?
C136 H13F 0.9600 . ?
C128 C129 1.52(2) . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 C131 1.3900 . ?
C130 H130 0.9300 . ?
C131 C132 1.3900 . ?
C131 H131 0.9300 . ?
C132 C133 1.3900 . ?
C132 H132 0.9300 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 H134 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 121.38(12) . . ?
O2 Al1 O3 118.70(11) . . ?
O1 Al1 O3 119.70(11) . . ?
O2 Al1 O12 90.96(11) . . ?
O1 Al1 O12 91.11(11) . . ?
O3 Al1 O12 92.59(10) . . ?
O2 Al1 N1 92.38(10) . . ?
O1 Al1 N1 91.09(10) . . ?
O3 Al1 N1 81.76(9) . . ?
O12 Al1 N1 174.30(10) . . ?
O6 Al2 O5 122.64(11) . . ?
O6 Al2 O7 118.94(11) . . ?
O5 Al2 O7 118.34(11) . . ?
O6 Al2 O4 89.54(10) . . ?
O5 Al2 O4 89.51(10) . . ?
O7 Al2 O4 93.99(9) . . ?
O6 Al2 N2 93.44(10) . . ?
O5 Al2 N2 91.28(10) . . ?
O7 Al2 N2 82.07(9) . . ?
O4 Al2 N2 175.87(10) . . ?
O9 Al3 O10 117.94(12) . . ?
O9 Al3 O11 118.81(11) . . ?
O10 Al3 O11 123.07(11) . . ?
O9 Al3 O8 91.65(10) . . ?
O10 Al3 O8 90.97(10) . . ?
O11 Al3 O8 91.70(9) . . ?
O9 Al3 N3 91.73(12) . . ?
O10 Al3 N3 92.87(11) . . ?
O11 Al3 N3 81.29(10) . . ?
O8 Al3 N3 172.99(10) . . ?
C31 N1 C22 108.7(2) . . ?
C31 N1 C7 111.3(2) . . ?
C22 N1 C7 110.4(2) . . ?
C31 N1 Al1 105.49(16) . . ?
C22 N1 Al1 108.90(17) . . ?
C7 N1 Al1 111.88(19) . . ?
C63 N2 C39 112.1(2) . . ?
C63 N2 C54 107.1(2) . . ?
C39 N2 C54 111.3(2) . . ?
C63 N2 Al2 105.75(17) . . ?
C39 N2 Al2 111.34(17) . . ?
C54 N2 Al2 109.02(17) . . ?
C95 N3 C71 110.9(3) . . ?
C95 N3 C86 109.2(3) . . ?
C71 N3 C86 110.3(3) . . ?
C95 N3 Al3 106.46(19) . . ?
C71 N3 Al3 112.5(2) . . ?
C86 N3 Al3 107.4(2) . . ?
C1 O1 Al1 132.5(2) . . ?
C16 O2 Al1 130.2(2) . . ?
C32 O3 Al1 121.23(18) . . ?
C32 O4 Al2 141.6(2) . . ?
C33 O5 Al2 131.85(18) . . ?
C48 O6 Al2 134.2(2) . . ?
C64 O7 Al2 119.6(2) . . ?
C64 O8 Al3 142.23(19) . . ?
C65 O9 Al3 135.2(2) . . ?
C80 O10 Al3 130.5(2) . . ?
C96 O11 Al3 120.5(2) . . ?
C96 O12 Al1 143.9(2) . . ?
O1 C1 C6 119.7(3) . . ?
O1 C1 C2 120.0(3) . . ?
C6 C1 C2 120.3(3) . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 C8 121.5(3) . . ?
C1 C2 C8 121.4(3) . . ?
C2 C3 C4 124.0(3) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C12 122.8(3) . . ?
C3 C4 C12 120.0(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 C7 119.7(3) . . ?
C5 C6 C7 120.2(3) . . ?
N1 C7 C6 112.7(2) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C10 110.1(4) . . ?
C9 C8 C11 109.1(4) . . ?
C10 C8 C11 106.1(4) . . ?
C9 C8 C2 108.5(3) . . ?
C10 C8 C2 111.9(3) . . ?
C11 C8 C2 111.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 108.7(4) . . ?
C14 C12 C15 108.5(3) . . ?
C13 C12 C15 109.5(4) . . ?
C14 C12 C4 112.2(3) . . ?
C13 C12 C4 108.7(3) . . ?
C15 C12 C4 109.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 120.6(3) . . ?
O2 C16 C21 119.2(3) . . ?
C17 C16 C21 120.1(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C23 122.2(3) . . ?
C16 C17 C23 120.2(3) . . ?
C19 C18 C17 123.9(3) . . ?
C19 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C27 122.7(4) . . ?
C20 C19 C27 120.0(4) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 119.9(3) . . ?
C20 C21 C22 121.8(3) . . ?
C16 C21 C22 118.3(3) . . ?
N1 C22 C21 112.6(3) . . ?
N1 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C25 C23 C26 107.8(4) . . ?
C25 C23 C17 109.9(3) . . ?
C26 C23 C17 111.5(3) . . ?
C25 C23 C24 110.9(3) . . ?
C26 C23 C24 106.6(3) . . ?
C17 C23 C24 110.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C19 110.8(4) . . ?
C30 C27 C29 111.2(6) . . ?
C19 C27 C29 109.3(4) . . ?
C30 C27 C28 112.4(7) . . ?
C19 C27 C28 110.5(4) . . ?
C29 C27 C28 102.4(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 C32 108.7(2) . . ?
N1 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N1 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O4 C32 O3 124.4(3) . . ?
O4 C32 C31 119.0(3) . . ?
O3 C32 C31 116.5(3) . . ?
O5 C33 C38 120.0(3) . . ?
O5 C33 C34 120.8(3) . . ?
C38 C33 C34 119.2(3) . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C40 121.7(3) . . ?
C33 C34 C40 120.7(3) . . ?
C34 C35 C36 124.3(3) . . ?
C34 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C37 C36 C35 116.3(3) . . ?
C37 C36 C44 120.8(3) . . ?
C35 C36 C44 122.9(3) . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 C39 120.5(3) . . ?
C33 C38 C39 118.6(3) . . ?
N2 C39 C38 111.4(2) . . ?
N2 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
N2 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C43 C40 C41 109.3(4) . . ?
C43 C40 C42 107.6(4) . . ?
C41 C40 C42 108.0(4) . . ?
C43 C40 C34 110.0(4) . . ?
C41 C40 C34 111.4(3) . . ?
C42 C40 C34 110.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 C47 109.6(3) . . ?
C36 C44 C45 109.9(3) . . ?
C47 C44 C45 108.2(4) . . ?
C36 C44 C46 113.0(3) . . ?
C47 C44 C46 109.6(4) . . ?
C45 C44 C46 106.3(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 C53 119.8(3) . . ?
O6 C48 C49 120.7(3) . . ?
C53 C48 C49 119.5(3) . . ?
C50 C49 C48 117.7(3) . . ?
C50 C49 C55 122.0(3) . . ?
C48 C49 C55 120.3(3) . . ?
C49 C50 C51 124.0(3) . . ?
C49 C50 H50 118.0 . . ?
C51 C50 H50 118.0 . . ?
C52 C51 C50 116.5(3) . . ?
C52 C51 C59 123.1(3) . . ?
C50 C51 C59 120.4(3) . . ?
C53 C52 C51 121.3(3) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C52 C53 C48 120.9(3) . . ?
C52 C53 C54 119.5(3) . . ?
C48 C53 C54 119.2(3) . . ?
N2 C54 C53 115.0(2) . . ?
N2 C54 H54A 108.5 . . ?
C53 C54 H54A 108.5 . . ?
N2 C54 H54B 108.5 . . ?
C53 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C57 C55 C56 110.4(3) . . ?
C57 C55 C49 110.9(3) . . ?
C56 C55 C49 109.5(3) . . ?
C57 C55 C58 106.8(3) . . ?
C56 C55 C58 107.7(3) . . ?
C49 C55 C58 111.4(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C62 110.8(4) . . ?
C61 C59 C60 108.4(3) . . ?
C62 C59 C60 107.0(4) . . ?
C61 C59 C51 109.0(3) . . ?
C62 C59 C51 109.9(3) . . ?
C60 C59 C51 111.7(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C63 C64 108.3(2) . . ?
N2 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
N2 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O8 C64 O7 125.0(3) . . ?
O8 C64 C63 117.9(2) . . ?
O7 C64 C63 117.1(3) . . ?
O9 C65 C70 119.4(3) . . ?
O9 C65 C66 120.0(3) . . ?
C70 C65 C66 120.6(3) . . ?
C65 C66 C67 116.6(4) . . ?
C65 C66 C72 121.2(3) . . ?
C67 C66 C72 122.2(4) . . ?
C68 C67 C66 124.6(5) . . ?
C68 C67 H67 117.7 . . ?
C66 C67 H67 117.7 . . ?
C67 C68 C69 116.8(4) . . ?
C67 C68 C76 123.4(6) . . ?
C69 C68 C76 119.8(6) . . ?
C70 C69 C68 122.1(5) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C65 119.2(4) . . ?
C69 C70 C71 119.9(4) . . ?
C65 C70 C71 120.6(3) . . ?
N3 C71 C70 113.0(3) . . ?
N3 C71 H71A 109.0 . . ?
C70 C71 H71A 109.0 . . ?
N3 C71 H71B 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C74 C72 C75 106.9(4) . . ?
C74 C72 C66 109.8(3) . . ?
C75 C72 C66 112.5(4) . . ?
C74 C72 C73 109.6(4) . . ?
C75 C72 C73 107.3(4) . . ?
C66 C72 C73 110.6(4) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 108.4(6) . . ?
C77 C76 C79 107.7(6) . . ?
C78 C76 C79 109.5(7) . . ?
C77 C76 C68 109.9(4) . . ?
C78 C76 C68 112.0(6) . . ?
C79 C76 C68 109.2(5) . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C76 C79 H79D 109.5 . . ?
H79A C79 H79D 141.1 . . ?
H79B C79 H79D 56.3 . . ?
H79C C79 H79D 56.3 . . ?
C76 C79 H79E 109.5 . . ?
H79A C79 H79E 56.3 . . ?
H79B C79 H79E 141.1 . . ?
H79C C79 H79E 56.3 . . ?
H79D C79 H79E 109.5 . . ?
C76 C79 H79F 109.5 . . ?
H79A C79 H79F 56.3 . . ?
H79B C79 H79F 56.3 . . ?
H79C C79 H79F 141.1 . . ?
H79D C79 H79F 109.5 . . ?
H79E C79 H79F 109.5 . . ?
O10 C80 C85 119.2(3) . . ?
O10 C80 C81 121.2(3) . . ?
C85 C80 C81 119.5(3) . . ?
C82 C81 C80 116.8(3) . . ?
C82 C81 C87 122.3(3) . . ?
C80 C81 C87 120.9(3) . . ?
C83 C82 C81 124.5(3) . . ?
C83 C82 H82 117.8 . . ?
C81 C82 H82 117.8 . . ?
C82 C83 C84 117.0(3) . . ?
C82 C83 C91 123.2(4) . . ?
C84 C83 C91 119.8(4) . . ?
C83 C84 C85 120.8(4) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C80 C85 C84 121.3(3) . . ?
C80 C85 C86 118.6(3) . . ?
C84 C85 C86 120.1(3) . . ?
N3 C86 C85 112.2(3) . . ?
N3 C86 H86A 109.2 . . ?
C85 C86 H86A 109.2 . . ?
N3 C86 H86B 109.2 . . ?
C85 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C89 C87 C81 110.1(3) . . ?
C89 C87 C90 107.2(3) . . ?
C81 C87 C90 112.1(3) . . ?
C89 C87 C88 110.8(3) . . ?
C81 C87 C88 109.7(3) . . ?
C90 C87 C88 106.9(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C93 C91 C94 108.1(4) . . ?
C93 C91 C92 111.4(5) . . ?
C94 C91 C92 106.7(4) . . ?
C93 C91 C83 109.5(3) . . ?
C94 C91 C83 111.7(4) . . ?
C92 C91 C83 109.5(3) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N3 C95 C96 107.9(3) . . ?
N3 C95 H95A 110.1 . . ?
C96 C95 H95A 110.1 . . ?
N3 C95 H95B 110.1 . . ?
C96 C95 H95B 110.1 . . ?
H95A C95 H95B 108.4 . . ?
O12 C96 O11 125.5(3) . . ?
O12 C96 C95 117.2(3) . . ?
O11 C96 C95 117.2(3) . . ?
C114 C113 H11D 109.5 . . ?
C114 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C114 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C119 C114 C115 120.0 . . ?
C119 C114 C113 120.5(9) . . ?
C115 C114 C113 119.5(9) . . ?
C118 C119 C114 120.0 . . ?
C118 C119 H119 120.0 . . ?
C114 C119 H119 120.0 . . ?
C117 C118 C119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C121 C120 H12A 109.5 . . ?
C121 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C121 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 C125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C121 C122 120.0 . . ?
C126 C121 C120 118.4(10) . . ?
C122 C121 C120 121.6(10) . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H10F 120.0 . . ?
C112 C107 H10F 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H10D 120.0 . . ?
C107 C108 H10D 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H10E 120.0 . . ?
C110 C109 H10E 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 C99 120.2(8) . . ?
C109 C110 C99 119.7(8) . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H11G 120.0 . . ?
C107 C112 H11G 120.0 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 H10J 120.0 . . ?
C105 C100 H10J 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H10K 120.0 . . ?
C100 C101 H10K 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10L 120.0 . . ?
C103 C102 H10L 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10M 120.0 . . ?
C104 C103 H10M 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C106 117.8(6) . . ?
C103 C104 C106 122.0(6) . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H10N 120.0 . . ?
C100 C105 H10N 120.0 . . ?
N5 C137 C138 177(2) . . ?
N4 C135 C136 147.2(18) . . ?
C135 C136 H13D 109.5 . . ?
C135 C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C135 C136 H13F 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C129 C128 H12D 109.5 . . ?
C129 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C129 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C130 C129 C134 120.0 . . ?
C130 C129 C128 119.9(8) . . ?
C134 C129 C128 120.1(8) . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 H131 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 120.0 . . ?
C129 C134 H134 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 N1 C31 -137.82(19) . . . . ?
O1 Al1 N1 C31 100.71(19) . . . . ?
O3 Al1 N1 C31 -19.16(18) . . . . ?
O12 Al1 N1 C31 -12.0(12) . . . . ?
O2 Al1 N1 C22 -21.3(2) . . . . ?
O1 Al1 N1 C22 -142.80(19) . . . . ?
O3 Al1 N1 C22 97.34(19) . . . . ?
O12 Al1 N1 C22 104.5(11) . . . . ?
O2 Al1 N1 C7 101.0(2) . . . . ?
O1 Al1 N1 C7 -20.5(2) . . . . ?
O3 Al1 N1 C7 -140.3(2) . . . . ?
O12 Al1 N1 C7 -133.1(11) . . . . ?
O6 Al2 N2 C63 -140.69(18) . . . . ?
O5 Al2 N2 C63 96.51(18) . . . . ?
O7 Al2 N2 C63 -21.93(18) . . . . ?
O4 Al2 N2 C63 -4.5(15) . . . . ?
O6 Al2 N2 C39 97.3(2) . . . . ?
O5 Al2 N2 C39 -25.5(2) . . . . ?
O7 Al2 N2 C39 -143.9(2) . . . . ?
O4 Al2 N2 C39 -126.5(14) . . . . ?
O6 Al2 N2 C54 -25.8(2) . . . . ?
O5 Al2 N2 C54 -148.62(19) . . . . ?
O7 Al2 N2 C54 92.93(19) . . . . ?
O4 Al2 N2 C54 110.4(14) . . . . ?
O9 Al3 N3 C95 96.4(3) . . . . ?
O10 Al3 N3 C95 -145.6(3) . . . . ?
O11 Al3 N3 C95 -22.5(2) . . . . ?
O8 Al3 N3 C95 -22.4(11) . . . . ?
O9 Al3 N3 C71 -25.3(2) . . . . ?
O10 Al3 N3 C71 92.8(2) . . . . ?
O11 Al3 N3 C71 -144.2(2) . . . . ?
O8 Al3 N3 C71 -144.1(9) . . . . ?
O9 Al3 N3 C86 -146.8(2) . . . . ?
O10 Al3 N3 C86 -28.7(2) . . . . ?
O11 Al3 N3 C86 94.3(2) . . . . ?
O8 Al3 N3 C86 94.4(10) . . . . ?
O2 Al1 O1 C1 -121.0(3) . . . . ?
O3 Al1 O1 C1 53.6(3) . . . . ?
O12 Al1 O1 C1 147.2(3) . . . . ?
N1 Al1 O1 C1 -27.5(3) . . . . ?
O1 Al1 O2 C16 62.3(3) . . . . ?
O3 Al1 O2 C16 -112.3(3) . . . . ?
O12 Al1 O2 C16 154.2(3) . . . . ?
N1 Al1 O2 C16 -30.4(3) . . . . ?
O2 Al1 O3 C32 96.1(2) . . . . ?
O1 Al1 O3 C32 -78.6(3) . . . . ?
O12 Al1 O3 C32 -171.4(2) . . . . ?
N1 Al1 O3 C32 7.9(2) . . . . ?
O6 Al2 O4 C32 125.3(3) . . . . ?
O5 Al2 O4 C32 -112.1(3) . . . . ?
O7 Al2 O4 C32 6.3(3) . . . . ?
N2 Al2 O4 C32 -11.0(16) . . . . ?
O6 Al2 O5 C33 -119.9(3) . . . . ?
O7 Al2 O5 C33 56.7(3) . . . . ?
O4 Al2 O5 C33 150.9(3) . . . . ?
N2 Al2 O5 C33 -25.0(3) . . . . ?
O5 Al2 O6 C48 76.6(3) . . . . ?
O7 Al2 O6 C48 -99.9(3) . . . . ?
O4 Al2 O6 C48 165.7(3) . . . . ?
N2 Al2 O6 C48 -17.1(3) . . . . ?
O6 Al2 O7 C64 101.1(2) . . . . ?
O5 Al2 O7 C64 -75.6(2) . . . . ?
O4 Al2 O7 C64 -167.2(2) . . . . ?
N2 Al2 O7 C64 11.5(2) . . . . ?
O9 Al3 O8 C64 -97.7(3) . . . . ?
O10 Al3 O8 C64 144.4(3) . . . . ?
O11 Al3 O8 C64 21.2(3) . . . . ?
N3 Al3 O8 C64 21.1(11) . . . . ?
O10 Al3 O9 C65 -111.7(3) . . . . ?
O11 Al3 O9 C65 63.5(3) . . . . ?
O8 Al3 O9 C65 156.3(3) . . . . ?
N3 Al3 O9 C65 -17.5(3) . . . . ?
O9 Al3 O10 C80 70.1(3) . . . . ?
O11 Al3 O10 C80 -104.9(3) . . . . ?
O8 Al3 O10 C80 162.5(3) . . . . ?
N3 Al3 O10 C80 -23.4(3) . . . . ?
O9 Al3 O11 C96 -71.2(3) . . . . ?
O10 Al3 O11 C96 103.7(2) . . . . ?
O8 Al3 O11 C96 -164.1(2) . . . . ?
N3 Al3 O11 C96 15.9(2) . . . . ?
O2 Al1 O12 C96 129.2(4) . . . . ?
O1 Al1 O12 C96 -109.4(4) . . . . ?
O3 Al1 O12 C96 10.4(4) . . . . ?
N1 Al1 O12 C96 3.3(14) . . . . ?
Al1 O1 C1 C6 39.7(4) . . . . ?
Al1 O1 C1 C2 -141.6(3) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
C6 C1 C2 C3 -4.3(5) . . . . ?
O1 C1 C2 C8 -0.5(5) . . . . ?
C6 C1 C2 C8 178.2(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C8 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C12 -176.5(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C12 C4 C5 C6 176.7(3) . . . . ?
O1 C1 C6 C5 -176.7(3) . . . . ?
C2 C1 C6 C5 4.6(5) . . . . ?
O1 C1 C6 C7 5.5(4) . . . . ?
C2 C1 C6 C7 -173.2(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C6 C7 176.5(3) . . . . ?
C31 N1 C7 C6 -61.6(3) . . . . ?
C22 N1 C7 C6 177.7(3) . . . . ?
Al1 N1 C7 C6 56.2(3) . . . . ?
C1 C6 C7 N1 -53.6(4) . . . . ?
C5 C6 C7 N1 128.6(3) . . . . ?
C3 C2 C8 C9 -107.4(4) . . . . ?
C1 C2 C8 C9 70.0(4) . . . . ?
C3 C2 C8 C10 131.0(4) . . . . ?
C1 C2 C8 C10 -51.7(5) . . . . ?
C3 C2 C8 C11 12.5(6) . . . . ?
C1 C2 C8 C11 -170.1(4) . . . . ?
C5 C4 C12 C14 6.6(5) . . . . ?
C3 C4 C12 C14 -174.7(4) . . . . ?
C5 C4 C12 C13 -113.6(4) . . . . ?
C3 C4 C12 C13 65.1(5) . . . . ?
C5 C4 C12 C15 126.9(4) . . . . ?
C3 C4 C12 C15 -54.3(5) . . . . ?
Al1 O2 C16 C17 -135.0(3) . . . . ?
Al1 O2 C16 C21 44.9(4) . . . . ?
O2 C16 C17 C18 178.3(3) . . . . ?
C21 C16 C17 C18 -1.5(5) . . . . ?
O2 C16 C17 C23 -2.4(5) . . . . ?
C21 C16 C17 C23 177.8(3) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C23 C17 C18 C19 -178.5(4) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C17 C18 C19 C27 -178.3(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C27 C19 C20 C21 178.3(4) . . . . ?
C19 C20 C21 C16 -0.7(5) . . . . ?
C19 C20 C21 C22 178.4(3) . . . . ?
O2 C16 C21 C20 -178.3(3) . . . . ?
C17 C16 C21 C20 1.5(5) . . . . ?
O2 C16 C21 C22 2.5(4) . . . . ?
C17 C16 C21 C22 -177.6(3) . . . . ?
C31 N1 C22 C21 174.5(2) . . . . ?
C7 N1 C22 C21 -63.2(3) . . . . ?
Al1 N1 C22 C21 60.0(3) . . . . ?
C20 C21 C22 N1 124.2(3) . . . . ?
C16 C21 C22 N1 -56.7(4) . . . . ?
C18 C17 C23 C25 124.9(4) . . . . ?
C16 C17 C23 C25 -54.4(4) . . . . ?
C18 C17 C23 C26 5.4(5) . . . . ?
C16 C17 C23 C26 -173.8(3) . . . . ?
C18 C17 C23 C24 -112.7(4) . . . . ?
C16 C17 C23 C24 68.0(4) . . . . ?
C18 C19 C27 C30 121.6(7) . . . . ?
C20 C19 C27 C30 -56.7(7) . . . . ?
C18 C19 C27 C29 -115.5(5) . . . . ?
C20 C19 C27 C29 66.2(6) . . . . ?
C18 C19 C27 C28 -3.6(8) . . . . ?
C20 C19 C27 C28 178.1(6) . . . . ?
C22 N1 C31 C32 -91.1(3) . . . . ?
C7 N1 C31 C32 147.1(2) . . . . ?
Al1 N1 C31 C32 25.5(3) . . . . ?
Al2 O4 C32 O3 -13.6(5) . . . . ?
Al2 O4 C32 C31 164.0(2) . . . . ?
Al1 O3 C32 O4 -176.4(2) . . . . ?
Al1 O3 C32 C31 6.0(4) . . . . ?
N1 C31 C32 O4 159.4(3) . . . . ?
N1 C31 C32 O3 -22.8(4) . . . . ?
Al2 O5 C33 C38 40.9(4) . . . . ?
Al2 O5 C33 C34 -140.1(3) . . . . ?
O5 C33 C34 C35 177.9(3) . . . . ?
C38 C33 C34 C35 -3.2(5) . . . . ?
O5 C33 C34 C40 -1.9(5) . . . . ?
C38 C33 C34 C40 177.1(3) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C40 C34 C35 C36 -178.9(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C34 C35 C36 C44 -179.8(3) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C44 C36 C37 C38 179.5(3) . . . . ?
C36 C37 C38 C33 -0.9(5) . . . . ?
C36 C37 C38 C39 179.1(3) . . . . ?
O5 C33 C38 C37 -178.0(3) . . . . ?
C34 C33 C38 C37 3.0(5) . . . . ?
O5 C33 C38 C39 2.0(4) . . . . ?
C34 C33 C38 C39 -177.0(3) . . . . ?
C63 N2 C39 C38 -57.5(3) . . . . ?
C54 N2 C39 C38 -177.4(2) . . . . ?
Al2 N2 C39 C38 60.7(3) . . . . ?
C37 C38 C39 N2 126.7(3) . . . . ?
C33 C38 C39 N2 -53.3(4) . . . . ?
C35 C34 C40 C43 121.7(4) . . . . ?
C33 C34 C40 C43 -58.6(5) . . . . ?
C35 C34 C40 C41 -117.0(4) . . . . ?
C33 C34 C40 C41 62.7(5) . . . . ?
C35 C34 C40 C42 3.1(6) . . . . ?
C33 C34 C40 C42 -177.2(4) . . . . ?
C37 C36 C44 C47 65.3(5) . . . . ?
C35 C36 C44 C47 -114.2(4) . . . . ?
C37 C36 C44 C45 -53.5(5) . . . . ?
C35 C36 C44 C45 127.0(4) . . . . ?
C37 C36 C44 C46 -172.1(4) . . . . ?
C35 C36 C44 C46 8.3(5) . . . . ?
Al2 O6 C48 C53 29.9(4) . . . . ?
Al2 O6 C48 C49 -151.4(2) . . . . ?
O6 C48 C49 C50 -177.0(3) . . . . ?
C53 C48 C49 C50 1.7(4) . . . . ?
O6 C48 C49 C55 2.4(4) . . . . ?
C53 C48 C49 C55 -178.9(3) . . . . ?
C48 C49 C50 C51 -1.2(5) . . . . ?
C55 C49 C50 C51 179.4(3) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C49 C50 C51 C59 179.2(3) . . . . ?
C50 C51 C52 C53 1.9(4) . . . . ?
C59 C51 C52 C53 -177.8(3) . . . . ?
C51 C52 C53 C48 -1.5(4) . . . . ?
C51 C52 C53 C54 170.5(3) . . . . ?
O6 C48 C53 C52 178.3(3) . . . . ?
C49 C48 C53 C52 -0.4(4) . . . . ?
O6 C48 C53 C54 6.3(4) . . . . ?
C49 C48 C53 C54 -172.4(3) . . . . ?
C63 N2 C54 C53 172.3(2) . . . . ?
C39 N2 C54 C53 -64.9(3) . . . . ?
Al2 N2 C54 C53 58.3(3) . . . . ?
C52 C53 C54 N2 134.8(3) . . . . ?
C48 C53 C54 N2 -53.1(4) . . . . ?
C50 C49 C55 C57 120.3(3) . . . . ?
C48 C49 C55 C57 -59.1(4) . . . . ?
C50 C49 C55 C56 -117.7(3) . . . . ?
C48 C49 C55 C56 63.0(4) . . . . ?
C50 C49 C55 C58 1.4(5) . . . . ?
C48 C49 C55 C58 -178.0(3) . . . . ?
C52 C51 C59 C61 -111.5(4) . . . . ?
C50 C51 C59 C61 68.7(4) . . . . ?
C52 C51 C59 C62 126.8(4) . . . . ?
C50 C51 C59 C62 -53.0(5) . . . . ?
C52 C51 C59 C60 8.2(5) . . . . ?
C50 C51 C59 C60 -171.5(3) . . . . ?
C39 N2 C63 C64 148.8(2) . . . . ?
C54 N2 C63 C64 -88.9(3) . . . . ?
Al2 N2 C63 C64 27.3(2) . . . . ?
Al3 O8 C64 O7 -22.2(5) . . . . ?
Al3 O8 C64 C63 156.0(2) . . . . ?
Al2 O7 C64 O8 -179.3(2) . . . . ?
Al2 O7 C64 C63 2.5(3) . . . . ?
N2 C63 C64 O8 159.8(2) . . . . ?
N2 C63 C64 O7 -21.9(3) . . . . ?
Al3 O9 C65 C70 29.2(5) . . . . ?
Al3 O9 C65 C66 -151.7(3) . . . . ?
O9 C65 C66 C67 178.9(3) . . . . ?
C70 C65 C66 C67 -2.0(5) . . . . ?
O9 C65 C66 C72 -1.6(5) . . . . ?
C70 C65 C66 C72 177.5(3) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C72 C66 C67 C68 -179.2(4) . . . . ?
C66 C67 C68 C69 1.1(6) . . . . ?
C66 C67 C68 C76 -179.2(4) . . . . ?
C67 C68 C69 C70 -0.8(6) . . . . ?
C76 C68 C69 C70 179.5(4) . . . . ?
C68 C69 C70 C65 -0.9(6) . . . . ?
C68 C69 C70 C71 172.6(4) . . . . ?
O9 C65 C70 C69 -178.6(3) . . . . ?
C66 C65 C70 C69 2.3(5) . . . . ?
O9 C65 C70 C71 7.9(5) . . . . ?
C66 C65 C70 C71 -171.1(3) . . . . ?
C95 N3 C71 C70 -62.6(4) . . . . ?
C86 N3 C71 C70 176.3(3) . . . . ?
Al3 N3 C71 C70 56.4(3) . . . . ?
C69 C70 C71 N3 135.2(3) . . . . ?
C65 C70 C71 N3 -51.4(4) . . . . ?
C65 C66 C72 C74 62.4(4) . . . . ?
C67 C66 C72 C74 -118.2(4) . . . . ?
C65 C66 C72 C75 -178.7(3) . . . . ?
C67 C66 C72 C75 0.8(5) . . . . ?
C65 C66 C72 C73 -58.6(5) . . . . ?
C67 C66 C72 C73 120.8(4) . . . . ?
C67 C68 C76 C77 -117.1(6) . . . . ?
C69 C68 C76 C77 62.6(7) . . . . ?
C67 C68 C76 C78 3.5(8) . . . . ?
C69 C68 C76 C78 -176.8(6) . . . . ?
C67 C68 C76 C79 125.0(7) . . . . ?
C69 C68 C76 C79 -55.4(7) . . . . ?
Al3 O10 C80 C85 44.0(5) . . . . ?
Al3 O10 C80 C81 -136.2(3) . . . . ?
O10 C80 C81 C82 -176.7(3) . . . . ?
C85 C80 C81 C82 3.2(5) . . . . ?
O10 C80 C81 C87 3.9(5) . . . . ?
C85 C80 C81 C87 -176.3(3) . . . . ?
C80 C81 C82 C83 -1.4(5) . . . . ?
C87 C81 C82 C83 178.1(4) . . . . ?
C81 C82 C83 C84 -1.7(6) . . . . ?
C81 C82 C83 C91 179.8(4) . . . . ?
C82 C83 C84 C85 2.9(6) . . . . ?
C91 C83 C84 C85 -178.5(4) . . . . ?
O10 C80 C85 C84 177.9(3) . . . . ?
C81 C80 C85 C84 -2.0(6) . . . . ?
O10 C80 C85 C86 -3.3(5) . . . . ?
C81 C80 C85 C86 176.8(3) . . . . ?
C83 C84 C85 C80 -1.2(6) . . . . ?
C83 C84 C85 C86 -180.0(4) . . . . ?
C95 N3 C86 C85 179.2(3) . . . . ?
C71 N3 C86 C85 -58.7(4) . . . . ?
Al3 N3 C86 C85 64.2(3) . . . . ?
C80 C85 C86 N3 -53.3(5) . . . . ?
C84 C85 C86 N3 125.5(4) . . . . ?
C82 C81 C87 C89 119.2(4) . . . . ?
C80 C81 C87 C89 -61.4(4) . . . . ?
C82 C81 C87 C90 0.0(5) . . . . ?
C80 C81 C87 C90 179.4(3) . . . . ?
C82 C81 C87 C88 -118.7(4) . . . . ?
C80 C81 C87 C88 60.7(4) . . . . ?
C82 C83 C91 C93 114.9(5) . . . . ?
C84 C83 C91 C93 -63.5(5) . . . . ?
C82 C83 C91 C94 -4.8(6) . . . . ?
C84 C83 C91 C94 176.8(4) . . . . ?
C82 C83 C91 C92 -122.7(5) . . . . ?
C84 C83 C91 C92 58.8(6) . . . . ?
C71 N3 C95 C96 147.6(3) . . . . ?
C86 N3 C95 C96 -90.6(3) . . . . ?
Al3 N3 C95 C96 25.0(4) . . . . ?
Al1 O12 C96 O11 -25.6(6) . . . . ?
Al1 O12 C96 C95 152.3(3) . . . . ?
Al3 O11 C96 O12 173.3(3) . . . . ?
Al3 O11 C96 C95 -4.5(4) . . . . ?
N3 C95 C96 O12 166.1(3) . . . . ?
N3 C95 C96 O11 -15.9(5) . . . . ?
C115 C114 C119 C118 0.0 . . . . ?
C113 C114 C119 C118 177.7(10) . . . . ?
C114 C119 C118 C117 0.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C117 C116 C115 C114 0.0 . . . . ?
C119 C114 C115 C116 0.0 . . . . ?
C113 C114 C115 C116 -177.7(10) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C125 C126 C121 C122 0.0 . . . . ?
C125 C126 C121 C120 179.0(9) . . . . ?
C123 C122 C121 C126 0.0 . . . . ?
C123 C122 C121 C120 -178.9(9) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C108 C109 C110 C99 177.7(8) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C99 C110 C111 C112 -177.7(8) . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C106 175.2(7) . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C106 C104 C105 C100 -175.4(7) . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C134 C129 C130 C131 0.0 . . . . ?
C128 C129 C130 C131 -179.2(8) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C128 C129 C134 C133 179.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 988260'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'5.55(C7 H8), 2(C99 H144 Al3 N3 O12), 0.6(C2 H3 N)'
_chemical_formula_sum            'C238.05 H334.20 Al6 N6.60 O24'
_chemical_formula_weight         3834.20
_chemical_absolute_configuration unk
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   17.0608(6)
_cell_length_b                   18.6696(6)
_cell_length_c                   19.2836(8)
_cell_angle_alpha                80.388(3)
_cell_angle_beta                 75.485(3)
_cell_angle_gamma                88.132(3)
_cell_volume                     5862.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7957
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.5278
_cell_measurement_theta_min      3.0237
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2079
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -101.00  -74.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  178.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   77.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   70.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -57.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega    4.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   38.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  9 omega  -51.00   49.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega   -1.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000   60.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070755000
_diffrn_orient_matrix_UB_12      0.0146024000
_diffrn_orient_matrix_UB_13      -0.0374493000
_diffrn_orient_matrix_UB_21      0.0067657000
_diffrn_orient_matrix_UB_22      -0.0354735000
_diffrn_orient_matrix_UB_23      -0.0087632000
_diffrn_orient_matrix_UB_31      -0.0418171000
_diffrn_orient_matrix_UB_32      -0.0036526000
_diffrn_orient_matrix_UB_33      0.0020886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                20594
_reflns_number_total             29342
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2494
_refine_ls_number_reflns         29342
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1221P)²+4.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2415
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C221-C222
 1.54 with sigma of 0.02
 C241-C235
 1.54 with sigma of 0.02
 C221-C223 \\sim C221-C227
 with sigma of 0.02
 C241-C236 \\sim C241-C240
 with sigma of 0.02
3. Restrained atomic chiral volume
 C222
 fixed at 0 with sigma of 0.1
 C235
 fixed at 0 with sigma of 0.1
4. Rigid bond restraints
 C221, C222, C227, C226, C225, C224, C223
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C228, C229, C234, C233, C232, C231, C230
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C213, C214, C219, C218, C217, C216, C215
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C128, C126, C129, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C159, C161, C160, C162
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C221 \\sim C222 \\sim C227 \\sim C226 \\sim C225 \\sim C224 \\sim C223: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C228 \\sim C229 \\sim C234 \\sim C233 \\sim C232 \\sim C231 \\sim C230: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08
C213 \\sim C214 \\sim C219 \\sim C218 \\sim C217 \\sim C216 \\sim C215: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08
C239 \\sim C238 \\sim C237 \\sim C236 \\sim C235 \\sim C240: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.08
C126 \\sim C128 \\sim C129 \\sim C127: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C159 \\sim C161 \\sim C162 \\sim C160: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08
6. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C213(0.8) H21A(0.8) H21B(0.8) H21C(0.8) C214(0.8) C215(0.8) H215(0.8)
 C216(0.8) H216(0.8) C217(0.8) H217(0.8) C218(0.8) H218(0.8) C219(0.8)
 H219(0.8) C235(0.75) C236(0.75) H236(0.75) C237(0.75) H237(0.75) C238(0.75)
 H238(0.75) C239(0.75) H239(0.75) C240(0.75) H240(0.75) C242(0.6) H24G(0.6)
 H24H(0.6) H24I(0.6) C243(0.6) N7(0.6) C241(0.75) H24D(0.75) H24E(0.75)
 H24F(0.75)
7.a Ternary CH refined with riding coordinates:
 C31(H31), C64(H64), C97(H97), C130(H130), C163(H163), C196(H196)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C40(H40A,H40B), C55(H55A,H55B), C73(H73A,H73B),
 C88(H88A,H88B), C106(H10D,H10E), C121(H12A,H12B), C139(H13G,H13H), C154(H15D,
 H15E), C172(H17A,H17B), C187(H18D,H18E)
7.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,
 H66C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C90(H90A,H90B,H90C),
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C213(H21A,H21B,H21C),
 C221(H22F,H22G,H22H), C241(H24D,H24E,H24F)
7.d Aromatic/amide H refined with riding coordinates:
 C230(H230), C231(H231), C232(H232), C233(H233), C234(H234), C3(H3), C5(H5),
 C18(H18), C20(H20), C36(H36), C38(H38), C51(H51), C53(H53), C69(H69), C71(H71),
  C84(H84), C86(H86), C102(H102), C104(H104), C117(H117), C119(H119),
 C135(H135), C137(H137), C150(H150), C152(H152), C168(H168), C170(H170),
 C183(H183), C185(H185), C201(H201), C202(H202), C203(H203), C204(H204),
 C205(H205), C208(H208), C209(H209), C210(H210), C211(H211), C212(H212),
 C215(H215), C216(H216), C217(H217), C218(H218), C219(H219), C223(H223),
 C224(H224), C225(H225), C226(H226), C227(H227), C236(H236), C237(H237),
 C238(H238), C239(H239), C240(H240)
7.e Fitted hexagon refined as free rotating group:
 C229(C230,C231,C232,C233,C234), C200(C201,C202,C203,C204,C205), C214(C215,
 C216,C217,C218,C219), C222(C223,C224,C225,C226,C227), C235(C236,C237,C238,C239,
 C240)
7.f Disordered Me refined with riding coordinates:
 C206(H20A,H20B,H20C,H20D,H20E,H20F)
7.g Idealised Me refined as rotating group:
 C108(H10F,H10G,H10H), C109(H10I,H10J,H10K), C110(H11D,H11E,H11F), C112(H11G,
 H11H,H11I), C113(H11J,H11K,H11L), C114(H11M,H11N,H11O), C123(H12C,H12D,H12E),
 C124(H12F,H12G,H12H), C125(H12I,H12J,H12K), C127(H12L,H12M,H12N), C128(H12O,
 H12P,H12Q), C129(H12R,H12S,H12T), C132(H13D,H13E,H13F), C141(H14D,H14E,H14F),
 C142(H14G,H14H,H14I), C143(H14J,H14K,H14L), C145(H14M,H14N,H14O), C146(H14P,
 H14Q,H14R), C147(H14S,H14T,H14U), C156(H15F,H15G,H15H), C157(H15I,H15J,H15K),
 C158(H15L,H15M,H15N), C160(H16A,H16B,H16C), C161(H16D,H16E,H16F), C162(H16G,
 H16H,H16I), C165(H16J,H16K,H16L), C174(H17C,H17D,H17E), C175(H17F,H17G,H17H),
 C176(H17I,H17J,H17K), C178(H17L,H17M,H17N), C179(H17O,H17P,H17Q), C180(H18A,
 H18B,H18C), C189(H18F,H18G,H18H), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F),
 C193(H19G,H19H,H19I), C194(H19J,H19K,H19L), C195(H19M,H19N,H19O), C198(H19P,
 H19Q,H19R), C199(H19S,H19T,H19U), C228(H22C,H22D,H22E), C242(H24G,H24H,H24I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C229 C 0.1650(7) 0.1897(5) 0.7979(5) 0.125(4) Uani 1 d . . . U
C230 C 0.2159(6) 0.2487(6) 0.7642(6) 0.133(4) Uani 1 d . . G U
H230 H 0.2618 0.2561 0.7801 0.160 Uiso 1 calc . . R .
C231 C 0.1984(7) 0.2967(4) 0.7069(6) 0.138(5) Uani 1 d . . G U
H231 H 0.2324 0.3362 0.6844 0.166 Uiso 1 calc . . R .
C232 C 0.1299(7) 0.2856(5) 0.6832(5) 0.139(5) Uani 1 d . . G U
H232 H 0.1181 0.3177 0.6449 0.167 Uiso 1 calc . . R .
C233 C 0.0789(6) 0.2265(6) 0.7169(6) 0.144(4) Uani 1 d . . G U
H233 H 0.0331 0.2191 0.7010 0.172 Uiso 1 calc . . R .
C234 C 0.0965(7) 0.1786(5) 0.7742(6) 0.133(4) Uani 1 d . . G U
H234 H 0.0624 0.1391 0.7967 0.159 Uiso 1 calc . . R .
Al1 Al 0.70433(12) 0.90124(11) 0.69769(12) 0.0284(5) Uani 1 d . . . .
Al2 Al 0.48871(12) 0.80493(11) 0.57990(12) 0.0304(5) Uani 1 d . . . .
Al3 Al 0.39718(12) 0.96596(11) 0.78748(12) 0.0282(5) Uani 1 d . . . .
Al4 Al 0.82184(12) 0.60152(12) 0.16011(12) 0.0306(5) Uani 1 d . . . .
Al5 Al 0.86525(13) 0.43885(12) -0.04394(12) 0.0320(5) Uani 1 d . . . .
Al6 Al 1.11712(12) 0.51311(12) 0.04235(12) 0.0315(5) Uani 1 d . . . .
N1 N 0.7811(3) 0.8460(3) 0.6198(3) 0.0302(14) Uani 1 d . . . .
N2 N 0.3642(4) 0.8148(3) 0.5826(3) 0.0321(14) Uani 1 d . . . .
N3 N 0.4451(3) 1.0182(3) 0.8579(3) 0.0300(14) Uani 1 d . . . .
N4 N 0.6997(3) 0.5949(3) 0.1551(3) 0.0304(14) Uani 1 d . . . .
N5 N 0.9572(3) 0.3876(3) -0.1119(3) 0.0322(14) Uani 1 d . . . .
N6 N 1.1423(3) 0.5716(3) 0.1205(3) 0.0314(14) Uani 1 d . . . .
O1 O 0.7449(3) 0.9843(3) 0.6511(3) 0.0358(12) Uani 1 d . . . .
O2 O 0.7370(3) 0.8526(3) 0.7695(3) 0.0317(11) Uani 1 d . . . .
O3 O 0.6268(3) 0.8595(3) 0.6665(3) 0.0311(11) Uani 1 d . . . .
O4 O 0.5970(3) 0.8026(3) 0.5841(3) 0.0319(11) Uani 1 d . . . .
O5 O 0.5145(3) 0.8585(3) 0.4954(3) 0.0354(12) Uani 1 d . . . .
O6 O 0.4855(3) 0.7115(3) 0.5899(3) 0.0331(12) Uani 1 d . . . .
O7 O 0.4572(3) 0.8503(3) 0.6595(3) 0.0325(11) Uani 1 d . . . .
O8 O 0.3643(3) 0.9190(2) 0.7202(3) 0.0302(11) Uani 1 d . . . .
O9 O 0.3340(3) 0.9102(3) 0.8585(3) 0.0310(11) Uani 1 d . . . .
O10 O 0.3648(3) 1.0484(3) 0.7484(3) 0.0337(12) Uani 1 d . . . .
O11 O 0.5023(3) 0.9393(3) 0.7571(3) 0.0310(11) Uani 1 d . . . .
O12 O 0.6295(3) 0.9499(2) 0.7627(3) 0.0293(11) Uani 1 d . . . .
O13 O 0.8007(3) 0.5488(3) 0.2457(3) 0.0355(12) Uani 1 d . . . .
O14 O 0.8210(3) 0.6950(3) 0.1482(3) 0.0332(12) Uani 1 d . . . .
O15 O 0.8395(3) 0.5551(3) 0.0818(3) 0.0349(12) Uani 1 d . . . .
O16 O 0.7870(3) 0.4867(3) 0.0207(3) 0.0334(12) Uani 1 d . . . .
O17 O 0.8196(3) 0.3559(3) -0.0004(3) 0.0397(13) Uani 1 d . . . .
O18 O 0.8382(3) 0.4941(3) -0.1158(3) 0.0365(12) Uani 1 d . . . .
O19 O 0.9505(3) 0.4697(3) -0.0149(3) 0.0348(12) Uani 1 d . . . .
O20 O 1.0821(3) 0.4614(3) -0.0191(3) 0.0356(12) Uani 1 d . . . .
O21 O 1.1505(4) 0.4332(3) 0.0855(3) 0.0448(14) Uani 1 d . . . .
O22 O 1.1818(3) 0.5659(3) -0.0307(3) 0.0332(12) Uani 1 d . . . .
O23 O 1.0155(3) 0.5482(3) 0.0767(3) 0.0383(13) Uani 1 d . . . .
O24 O 0.9323(3) 0.6036(3) 0.1586(3) 0.0351(12) Uani 1 d . . . .
C1 C 0.7902(4) 1.0085(4) 0.5824(4) 0.0315(17) Uani 1 d . . . .
C2 C 0.7818(4) 1.0821(4) 0.5504(4) 0.0341(17) Uani 1 d . . . .
C3 C 0.8280(4) 1.1029(4) 0.4791(4) 0.0349(17) Uani 1 d . . . .
H3 H 0.8244 1.1506 0.4567 0.042 Uiso 1 calc . . R .
C4 C 0.8802(4) 1.0548(4) 0.4390(4) 0.0345(18) Uani 1 d . . . .
C5 C 0.8887(5) 0.9855(4) 0.4737(5) 0.0378(18) Uani 1 d . . . .
H5 H 0.9242 0.9536 0.4497 0.045 Uiso 1 calc . . R .
C6 C 0.8438(4) 0.9631(4) 0.5451(4) 0.0347(18) Uani 1 d . . . .
C7 C 0.8584(4) 0.8876(4) 0.5846(5) 0.0365(18) Uani 1 d . . . .
H7A H 0.8928 0.8604 0.5502 0.044 Uiso 1 calc . . R .
H7B H 0.8866 0.8926 0.6214 0.044 Uiso 1 calc . . R .
C8 C 0.7281(5) 1.1355(4) 0.5917(4) 0.0389(19) Uani 1 d . . . .
C9 C 0.7375(6) 1.2132(5) 0.5464(6) 0.058(3) Uani 1 d . . . .
H9A H 0.7030 1.2459 0.5736 0.086 Uiso 1 calc . . R .
H9B H 0.7225 1.2127 0.5017 0.086 Uiso 1 calc . . R .
H9C H 0.7928 1.2291 0.5360 0.086 Uiso 1 calc . . R .
C10 C 0.7532(5) 1.1423(5) 0.6610(5) 0.048(2) Uani 1 d . . . .
H10A H 0.7185 1.1762 0.6862 0.071 Uiso 1 calc . . R .
H10B H 0.8083 1.1592 0.6487 0.071 Uiso 1 calc . . R .
H10C H 0.7486 1.0957 0.6916 0.071 Uiso 1 calc . . R .
C11 C 0.6383(5) 1.1128(5) 0.6110(5) 0.049(2) Uani 1 d . . . .
H11A H 0.6060 1.1475 0.6370 0.074 Uiso 1 calc . . R .
H11B H 0.6311 1.0657 0.6408 0.074 Uiso 1 calc . . R .
H11C H 0.6217 1.1111 0.5673 0.074 Uiso 1 calc . . R .
C12 C 0.9288(5) 1.0810(5) 0.3614(5) 0.044(2) Uani 1 d . . . .
C13 C 1.0184(8) 1.0770(10) 0.3593(9) 0.147(8) Uani 1 d . . . .
H13A H 1.0301 1.0303 0.3837 0.221 Uiso 1 calc . . R .
H13B H 1.0322 1.1143 0.3830 0.221 Uiso 1 calc . . R .
H13C H 1.0495 1.0839 0.3097 0.221 Uiso 1 calc . . R .
C14 C 0.9168(9) 1.0227(8) 0.3151(7) 0.105(5) Uani 1 d . . . .
H14A H 0.9364 0.9767 0.3341 0.157 Uiso 1 calc . . R .
H14B H 0.9463 1.0374 0.2656 0.157 Uiso 1 calc . . R .
H14C H 0.8603 1.0184 0.3173 0.157 Uiso 1 calc . . R .
C15 C 0.8975(11) 1.1466(10) 0.3278(9) 0.186(12) Uani 1 d . . . .
H15A H 0.8404 1.1409 0.3336 0.279 Uiso 1 calc . . R .
H15B H 0.9242 1.1561 0.2770 0.279 Uiso 1 calc . . R .
H15C H 0.9069 1.1865 0.3504 0.279 Uiso 1 calc . . R .
C16 C 0.8038(4) 0.8122(4) 0.7736(4) 0.0265(15) Uani 1 d . . . .
C17 C 0.8349(4) 0.8077(4) 0.8353(4) 0.0294(16) Uani 1 d . . . .
C18 C 0.9051(4) 0.7655(4) 0.8348(5) 0.0340(18) Uani 1 d . . . .
H18 H 0.9280 0.7629 0.8741 0.041 Uiso 1 calc . . R .
C19 C 0.9422(4) 0.7271(4) 0.7792(4) 0.0324(17) Uani 1 d . . . .
C20 C 0.9093(4) 0.7330(4) 0.7186(4) 0.0302(16) Uani 1 d . . . .
H20 H 0.9334 0.7094 0.6799 0.036 Uiso 1 calc . . R .
C21 C 0.8391(4) 0.7750(4) 0.7170(4) 0.0300(16) Uani 1 d . . . .
C22 C 0.8001(4) 0.7729(4) 0.6564(4) 0.0292(16) Uani 1 d . . . .
H22A H 0.7503 0.7447 0.6752 0.035 Uiso 1 calc . . R .
H22B H 0.8357 0.7480 0.6206 0.035 Uiso 1 calc . . R .
C23 C 0.7938(4) 0.8446(4) 0.9002(4) 0.0340(17) Uani 1 d . . . .
C24 C 0.7900(5) 0.9272(4) 0.8789(5) 0.045(2) Uani 1 d . . . .
H24A H 0.8439 0.9467 0.8599 0.067 Uiso 1 calc . . R .
H24B H 0.7638 0.9481 0.9209 0.067 Uiso 1 calc . . R .
H24C H 0.7599 0.9385 0.8426 0.067 Uiso 1 calc . . R .
C25 C 0.8375(5) 0.8293(5) 0.9622(5) 0.043(2) Uani 1 d . . . .
H25A H 0.8915 0.8490 0.9452 0.064 Uiso 1 calc . . R .
H25B H 0.8398 0.7778 0.9776 0.064 Uiso 1 calc . . R .
H25C H 0.8083 0.8516 1.0024 0.064 Uiso 1 calc . . R .
C26 C 0.7090(4) 0.8120(5) 0.9307(4) 0.0386(18) Uani 1 d . . . .
H26A H 0.7126 0.7603 0.9437 0.058 Uiso 1 calc . . R .
H26B H 0.6786 0.8228 0.8947 0.058 Uiso 1 calc . . R .
H26C H 0.6824 0.8324 0.9730 0.058 Uiso 1 calc . . R .
C27 C 1.0191(4) 0.6826(4) 0.7836(4) 0.0368(18) Uani 1 d . . . .
C28 C 1.0372(5) 0.6303(5) 0.7291(5) 0.050(2) Uani 1 d . . . .
H28A H 1.0431 0.6570 0.6810 0.075 Uiso 1 calc . . R .
H28B H 0.9935 0.5958 0.7399 0.075 Uiso 1 calc . . R .
H28C H 1.0865 0.6050 0.7320 0.075 Uiso 1 calc . . R .
C29 C 1.0905(4) 0.7360(5) 0.7656(5) 0.047(2) Uani 1 d . . . .
H29A H 1.0961 0.7630 0.7176 0.071 Uiso 1 calc . . R .
H29B H 1.1392 0.7095 0.7678 0.071 Uiso 1 calc . . R .
H29C H 1.0808 0.7689 0.8001 0.071 Uiso 1 calc . . R .
C30 C 1.0100(5) 0.6403(5) 0.8587(6) 0.054(3) Uani 1 d . . . .
H30A H 0.9985 0.6730 0.8934 0.082 Uiso 1 calc . . R .
H30B H 1.0593 0.6151 0.8614 0.082 Uiso 1 calc . . R .
H30C H 0.9664 0.6058 0.8693 0.082 Uiso 1 calc . . R .
C31 C 0.7344(4) 0.8388(4) 0.5653(4) 0.0299(16) Uani 1 d . . . .
H31 H 0.7396 0.8856 0.5328 0.036 Uiso 1 calc . . R .
C32 C 0.6455(4) 0.8321(4) 0.6089(4) 0.0312(17) Uani 1 d . . . .
C33 C 0.7600(5) 0.7820(4) 0.5175(5) 0.043(2) Uani 1 d . . . .
H33A H 0.7249 0.7834 0.4854 0.064 Uiso 1 calc . . R .
H33B H 0.7566 0.7349 0.5471 0.064 Uiso 1 calc . . R .
H33C H 0.8147 0.7915 0.4895 0.064 Uiso 1 calc . . R .
C34 C 0.4720(4) 0.9064(4) 0.4557(4) 0.0325(17) Uani 1 d . . . .
C35 C 0.5124(4) 0.9695(4) 0.4122(4) 0.0341(17) Uani 1 d . . . .
C36 C 0.4666(4) 1.0172(4) 0.3750(4) 0.0353(17) Uani 1 d . . . .
H36 H 0.4921 1.0587 0.3453 0.042 Uiso 1 calc . . R .
C37 C 0.3841(4) 1.0063(4) 0.3796(4) 0.0376(18) Uani 1 d . . . .
C38 C 0.3489(5) 0.9428(4) 0.4231(4) 0.0366(18) Uani 1 d . . . .
H38 H 0.2946 0.9335 0.4272 0.044 Uiso 1 calc . . R .
C39 C 0.3919(4) 0.8929(4) 0.4604(4) 0.0336(17) Uani 1 d . . . .
C40 C 0.3513(5) 0.8240(4) 0.5074(4) 0.0375(18) Uani 1 d . . . .
H40A H 0.2937 0.8259 0.5103 0.045 Uiso 1 calc . . R .
H40B H 0.3732 0.7824 0.4850 0.045 Uiso 1 calc . . R .
C41 C 0.6014(4) 0.9853(4) 0.4072(4) 0.0355(18) Uani 1 d . . . .
C42 C 0.6091(5) 0.9946(5) 0.4836(5) 0.045(2) Uani 1 d . . . .
H42A H 0.5747 1.0332 0.5001 0.067 Uiso 1 calc . . R .
H42B H 0.6643 1.0061 0.4812 0.067 Uiso 1 calc . . R .
H42C H 0.5932 0.9502 0.5169 0.067 Uiso 1 calc . . R .
C43 C 0.6320(5) 1.0557(5) 0.3551(5) 0.051(2) Uani 1 d . . . .
H43A H 0.5986 1.0954 0.3704 0.076 Uiso 1 calc . . R .
H43B H 0.6296 1.0509 0.3069 0.076 Uiso 1 calc . . R .
H43C H 0.6869 1.0650 0.3554 0.076 Uiso 1 calc . . R .
C44 C 0.6559(5) 0.9240(5) 0.3808(5) 0.045(2) Uani 1 d . . . .
H44A H 0.7111 0.9355 0.3783 0.068 Uiso 1 calc . . R .
H44B H 0.6510 0.9184 0.3335 0.068 Uiso 1 calc . . R .
H44C H 0.6401 0.8796 0.4140 0.068 Uiso 1 calc . . R .
C45 C 0.3378(5) 1.0626(5) 0.3399(5) 0.045(2) Uani 1 d . . . .
C46 C 0.2490(5) 1.0438(5) 0.3551(5) 0.053(2) Uani 1 d . . . .
H46A H 0.2226 1.0811 0.3287 0.080 Uiso 1 calc . . R .
H46B H 0.2246 1.0402 0.4062 0.080 Uiso 1 calc . . R .
H46C H 0.2433 0.9982 0.3400 0.080 Uiso 1 calc . . R .
C47 C 0.3461(6) 1.1368(5) 0.3620(6) 0.066(3) Uani 1 d . . . .
H47A H 0.4024 1.1492 0.3526 0.098 Uiso 1 calc . . R .
H47B H 0.3212 1.1345 0.4129 0.098 Uiso 1 calc . . R .
H47C H 0.3199 1.1732 0.3345 0.098 Uiso 1 calc . . R .
C48 C 0.3757(5) 1.0685(5) 0.2577(5) 0.051(2) Uani 1 d . . . .
H48A H 0.4322 1.0805 0.2473 0.077 Uiso 1 calc . . R .
H48B H 0.3489 1.1058 0.2318 0.077 Uiso 1 calc . . R .
H48C H 0.3696 1.0229 0.2427 0.077 Uiso 1 calc . . R .
C49 C 0.4335(4) 0.6640(4) 0.5795(4) 0.0323(17) Uani 1 d . . . .
C50 C 0.4609(5) 0.6004(4) 0.5522(4) 0.0353(17) Uani 1 d . . . .
C51 C 0.4012(5) 0.5513(4) 0.5473(4) 0.0397(19) Uani 1 d . . . .
H51 H 0.4181 0.5080 0.5306 0.048 Uiso 1 calc . . R .
C52 C 0.3193(5) 0.5653(4) 0.5663(4) 0.0381(18) Uani 1 d . . . .
C53 C 0.2953(5) 0.6310(4) 0.5894(4) 0.0384(18) Uani 1 d . . . .
H53 H 0.2406 0.6424 0.6002 0.046 Uiso 1 calc . . R .
C54 C 0.3506(5) 0.6800(4) 0.5970(4) 0.0353(17) Uani 1 d . . . .
C55 C 0.3222(4) 0.7481(4) 0.6280(4) 0.0350(18) Uani 1 d . . . .
H55A H 0.2644 0.7530 0.6326 0.042 Uiso 1 calc . . R .
H55B H 0.3312 0.7434 0.6762 0.042 Uiso 1 calc . . R .
C56 C 0.5515(5) 0.5841(5) 0.5307(5) 0.048(2) Uani 1 d . . . .
C57 C 0.5678(5) 0.5122(5) 0.5007(5) 0.052(2) Uani 1 d . . . .
H57A H 0.6251 0.5039 0.4879 0.078 Uiso 1 calc . . R .
H57B H 0.5470 0.5149 0.4585 0.078 Uiso 1 calc . . R .
H57C H 0.5415 0.4730 0.5371 0.078 Uiso 1 calc . . R .
C58 C 0.5957(5) 0.6432(5) 0.4694(5) 0.048(2) Uani 1 d . . . .
H58A H 0.6524 0.6323 0.4564 0.073 Uiso 1 calc . . R .
H58B H 0.5885 0.6894 0.4855 0.073 Uiso 1 calc . . R .
H58C H 0.5738 0.6448 0.4278 0.073 Uiso 1 calc . . R .
C59 C 0.5888(5) 0.5793(5) 0.5956(5) 0.050(2) Uani 1 d . . . .
H59A H 0.6455 0.5690 0.5808 0.076 Uiso 1 calc . . R .
H59B H 0.5625 0.5412 0.6334 0.076 Uiso 1 calc . . R .
H59C H 0.5819 0.6247 0.6135 0.076 Uiso 1 calc . . R .
C60 C 0.2540(5) 0.5113(5) 0.5631(5) 0.051(2) Uani 1 d . . . .
C61 C 0.2928(5) 0.4415(5) 0.5361(6) 0.052(2) Uani 1 d . . . .
H61A H 0.3245 0.4186 0.5682 0.078 Uiso 1 calc . . R .
H61B H 0.3270 0.4540 0.4880 0.078 Uiso 1 calc . . R .
H61C H 0.2509 0.4087 0.5355 0.078 Uiso 1 calc . . R .
C62 C 0.2041(6) 0.5467(6) 0.5117(8) 0.084(4) Uani 1 d . . . .
H62A H 0.2387 0.5595 0.4638 0.126 Uiso 1 calc . . R .
H62B H 0.1792 0.5897 0.5282 0.126 Uiso 1 calc . . R .
H62C H 0.1629 0.5134 0.5107 0.126 Uiso 1 calc . . R .
C63 C 0.1989(6) 0.4905(6) 0.6403(6) 0.075(3) Uani 1 d . . . .
H63A H 0.2307 0.4682 0.6725 0.112 Uiso 1 calc . . R .
H63B H 0.1577 0.4571 0.6395 0.112 Uiso 1 calc . . R .
H63C H 0.1740 0.5335 0.6570 0.112 Uiso 1 calc . . R .
C64 C 0.3381(4) 0.8794(4) 0.6179(4) 0.0323(17) Uani 1 d . . . .
H64 H 0.3541 0.9219 0.5799 0.039 Uiso 1 calc . . R .
C65 C 0.3889(4) 0.8824(4) 0.6720(4) 0.0284(16) Uani 1 d . . . .
C66 C 0.2475(4) 0.8868(4) 0.6509(4) 0.0372(18) Uani 1 d . . . .
H66A H 0.2382 0.9304 0.6720 0.056 Uiso 1 calc . . R .
H66B H 0.2285 0.8456 0.6878 0.056 Uiso 1 calc . . R .
H66C H 0.2188 0.8892 0.6137 0.056 Uiso 1 calc . . R .
C67 C 0.3899(4) 1.1183(4) 0.7422(4) 0.0325(17) Uani 1 d . . . .
C68 C 0.3921(4) 1.1669(4) 0.6782(4) 0.0338(17) Uani 1 d . . . .
C69 C 0.4230(4) 1.2364(4) 0.6747(5) 0.040(2) Uani 1 d . . . .
H69 H 0.4267 1.2693 0.6321 0.048 Uiso 1 calc . . R .
C70 C 0.4484(5) 1.2599(4) 0.7302(5) 0.041(2) Uani 1 d . . . .
C71 C 0.4420(5) 1.2105(4) 0.7939(5) 0.0398(19) Uani 1 d . . . .
H71 H 0.4580 1.2241 0.8325 0.048 Uiso 1 calc . . R .
C72 C 0.4118(4) 1.1411(4) 0.8000(4) 0.0352(18) Uani 1 d . . . .
C73 C 0.4028(4) 1.0871(4) 0.8700(4) 0.0323(16) Uani 1 d . . . .
H73A H 0.4245 1.1087 0.9037 0.039 Uiso 1 calc . . R .
H73B H 0.3458 1.0770 0.8919 0.039 Uiso 1 calc . . R .
C74 C 0.3656(5) 1.1450(4) 0.6134(5) 0.0405(19) Uani 1 d . . . .
C75 C 0.2796(5) 1.1124(4) 0.6382(5) 0.042(2) Uani 1 d . . . .
H75A H 0.2778 1.0711 0.6756 0.063 Uiso 1 calc . . R .
H75B H 0.2651 1.0976 0.5977 0.063 Uiso 1 calc . . R .
H75C H 0.2421 1.1483 0.6567 0.063 Uiso 1 calc . . R .
C76 C 0.4253(5) 1.0898(5) 0.5807(5) 0.051(2) Uani 1 d . . . .
H76A H 0.4269 1.0484 0.6172 0.076 Uiso 1 calc . . R .
H76B H 0.4782 1.1116 0.5627 0.076 Uiso 1 calc . . R .
H76C H 0.4084 1.0746 0.5414 0.076 Uiso 1 calc . . R .
C77 C 0.3642(6) 1.2099(5) 0.5544(5) 0.055(2) Uani 1 d . . . .
H77A H 0.3268 1.2453 0.5741 0.082 Uiso 1 calc . . R .
H77B H 0.3475 1.1943 0.5153 0.082 Uiso 1 calc . . R .
H77C H 0.4174 1.2313 0.5365 0.082 Uiso 1 calc . . R .
C78 C 0.4860(5) 1.3365(4) 0.7196(5) 0.048(2) Uani 1 d . . . .
C79 C 0.4949(6) 1.3555(5) 0.7904(6) 0.063(3) Uani 1 d . . . .
H79A H 0.4428 1.3534 0.8243 0.094 Uiso 1 calc . . R .
H79B H 0.5173 1.4036 0.7820 0.094 Uiso 1 calc . . R .
H79C H 0.5304 1.3214 0.8099 0.094 Uiso 1 calc . . R .
C80 C 0.4295(5) 1.3930(4) 0.6904(5) 0.050(2) Uani 1 d . . . .
H80A H 0.3777 1.3909 0.7248 0.074 Uiso 1 calc . . R .
H80B H 0.4228 1.3828 0.6450 0.074 Uiso 1 calc . . R .
H80C H 0.4526 1.4407 0.6832 0.074 Uiso 1 calc . . R .
C81 C 0.5670(5) 1.3395(5) 0.6662(7) 0.066(3) Uani 1 d . . . .
H81A H 0.5608 1.3274 0.6214 0.099 Uiso 1 calc . . R .
H81B H 0.6026 1.3054 0.6855 0.099 Uiso 1 calc . . R .
H81C H 0.5894 1.3876 0.6576 0.099 Uiso 1 calc . . R .
C82 C 0.3027(4) 0.9164(4) 0.9286(4) 0.0291(16) Uani 1 d . . . .
C83 C 0.2229(4) 0.8893(4) 0.9645(4) 0.0295(16) Uani 1 d . . . .
C84 C 0.1948(4) 0.8941(4) 1.0372(5) 0.0376(19) Uani 1 d . . . .
H84 H 0.1432 0.8762 1.0614 0.045 Uiso 1 calc . . R .
C85 C 0.2407(4) 0.9251(4) 1.0765(4) 0.0375(18) Uani 1 d . . . .
C86 C 0.3185(4) 0.9510(4) 1.0397(4) 0.0333(17) Uani 1 d . . . .
H86 H 0.3501 0.9715 1.0644 0.040 Uiso 1 calc . . R .
C87 C 0.3495(4) 0.9464(4) 0.9662(4) 0.0335(17) Uani 1 d . . . .
C88 C 0.4357(4) 0.9684(4) 0.9301(4) 0.0280(16) Uani 1 d . . . .
H88A H 0.4675 0.9251 0.9225 0.034 Uiso 1 calc . . R .
H88B H 0.4571 0.9928 0.9622 0.034 Uiso 1 calc . . R .
C89 C 0.1720(4) 0.8557(4) 0.9222(4) 0.0307(16) Uani 1 d . . . .
C90 C 0.0880(4) 0.8295(5) 0.9722(5) 0.044(2) Uani 1 d . . . .
H90A H 0.0605 0.8695 0.9930 0.066 Uiso 1 calc . . R .
H90B H 0.0954 0.7917 1.0103 0.066 Uiso 1 calc . . R .
H90C H 0.0564 0.8112 0.9441 0.066 Uiso 1 calc . . R .
C91 C 0.1544(5) 0.9157(4) 0.8615(4) 0.0392(19) Uani 1 d . . . .
H91A H 0.1266 0.9552 0.8830 0.059 Uiso 1 calc . . R .
H91B H 0.1212 0.8957 0.8358 0.059 Uiso 1 calc . . R .
H91C H 0.2045 0.9331 0.8283 0.059 Uiso 1 calc . . R .
C92 C 0.2158(5) 0.7929(4) 0.8893(5) 0.0413(19) Uani 1 d . . . .
H92A H 0.1830 0.7729 0.8632 0.062 Uiso 1 calc . . R .
H92B H 0.2258 0.7562 0.9271 0.062 Uiso 1 calc . . R .
H92C H 0.2663 0.8099 0.8565 0.062 Uiso 1 calc . . R .
C93 C 0.2074(4) 0.9298(5) 1.1577(5) 0.047(2) Uani 1 d . . . .
C94 C 0.1216(6) 0.8992(8) 1.1885(5) 0.080(4) Uani 1 d . . . .
H94A H 0.0866 0.9236 1.1602 0.119 Uiso 1 calc . . R .
H94B H 0.1025 0.9067 1.2380 0.119 Uiso 1 calc . . R .
H94C H 0.1217 0.8482 1.1866 0.119 Uiso 1 calc . . R .
C95 C 0.2037(6) 1.0111(6) 1.1652(5) 0.061(3) Uani 1 d . . . .
H95A H 0.2568 1.0324 1.1464 0.091 Uiso 1 calc . . R .
H95B H 0.1845 1.0156 1.2155 0.091 Uiso 1 calc . . R .
H95C H 0.1674 1.0356 1.1385 0.091 Uiso 1 calc . . R .
C96 C 0.2649(6) 0.8922(6) 1.2014(5) 0.060(3) Uani 1 d . . . .
H96A H 0.3184 0.9122 1.1812 0.090 Uiso 1 calc . . R .
H96B H 0.2658 0.8411 1.1996 0.090 Uiso 1 calc . . R .
H96C H 0.2465 0.8996 1.2510 0.090 Uiso 1 calc . . R .
C97 C 0.5332(4) 1.0293(4) 0.8203(4) 0.0310(16) Uani 1 d . . . .
H97 H 0.5359 1.0731 0.7838 0.037 Uiso 1 calc . . R .
C98 C 0.5573(4) 0.9678(4) 0.7779(4) 0.0290(16) Uani 1 d . . . .
C99 C 0.5897(4) 1.0438(4) 0.8655(4) 0.0370(18) Uani 1 d . . . .
H99A H 0.6440 1.0498 0.8355 0.055 Uiso 1 calc . . R .
H99B H 0.5875 1.0035 0.9041 0.055 Uiso 1 calc . . R .
H99C H 0.5734 1.0872 0.8857 0.055 Uiso 1 calc . . R .
C100 C 0.7417(5) 0.5004(4) 0.2802(4) 0.0401(19) Uani 1 d . . . .
C101 C 0.7578(5) 0.4356(4) 0.3225(4) 0.0398(19) Uani 1 d . . . .
C102 C 0.6936(5) 0.3860(4) 0.3519(4) 0.044(2) Uani 1 d . . . .
H102 H 0.7044 0.3424 0.3791 0.053 Uiso 1 calc . . R .
C103 C 0.6172(5) 0.3960(4) 0.3443(5) 0.046(2) Uani 1 d . . . .
C104 C 0.6015(5) 0.4621(4) 0.3053(5) 0.043(2) Uani 1 d . . . .
H104 H 0.5495 0.4714 0.2995 0.052 Uiso 1 calc . . R .
C105 C 0.6623(5) 0.5149(4) 0.2746(4) 0.0388(19) Uani 1 d . . . .
C106 C 0.6458(5) 0.5843(4) 0.2304(4) 0.0383(18) Uani 1 d . . . .
H10D H 0.6537 0.6245 0.2540 0.046 Uiso 1 calc . . R .
H10E H 0.5897 0.5846 0.2277 0.046 Uiso 1 calc . . R .
C107 C 0.8445(6) 0.4208(5) 0.3316(5) 0.050(2) Uani 1 d . . . .
C108 C 0.9050(5) 0.4141(5) 0.2572(6) 0.055(2) Uani 1 d . . . .
H10F H 0.8906 0.3726 0.2395 0.083 Uiso 1 calc . . GR .
H10G H 0.9589 0.4086 0.2637 0.083 Uiso 1 calc . . GR .
H10H H 0.9025 0.4572 0.2228 0.083 Uiso 1 calc . . GR .
C109 C 0.8728(6) 0.4813(5) 0.3631(5) 0.059(3) Uani 1 d . . . .
H10I H 0.8710 0.5268 0.3318 0.089 Uiso 1 calc . . GR .
H10J H 0.9274 0.4722 0.3671 0.089 Uiso 1 calc . . GR .
H10K H 0.8381 0.4833 0.4103 0.089 Uiso 1 calc . . GR .
C110 C 0.8487(7) 0.3492(5) 0.3850(6) 0.072(3) Uani 1 d . . . .
H11D H 0.8093 0.3504 0.4301 0.107 Uiso 1 calc . . GR .
H11E H 0.9018 0.3446 0.3937 0.107 Uiso 1 calc . . GR .
H11F H 0.8378 0.3085 0.3643 0.107 Uiso 1 calc . . GR .
C111 C 0.5485(6) 0.3382(4) 0.3747(5) 0.055(3) Uani 1 d . . . .
C112 C 0.5137(7) 0.3234(7) 0.3121(6) 0.080(3) Uani 1 d . . . .
H11G H 0.5572 0.3135 0.2724 0.120 Uiso 1 calc . . GR .
H11H H 0.4846 0.3651 0.2961 0.120 Uiso 1 calc . . GR .
H11I H 0.4777 0.2822 0.3286 0.120 Uiso 1 calc . . GR .
C113 C 0.4793(6) 0.3679(5) 0.4264(6) 0.063(3) Uani 1 d . . . .
H11J H 0.4331 0.3362 0.4371 0.094 Uiso 1 calc . . GR .
H11K H 0.4660 0.4154 0.4048 0.094 Uiso 1 calc . . GR .
H11L H 0.4944 0.3711 0.4705 0.094 Uiso 1 calc . . GR .
C114 C 0.5771(6) 0.2678(5) 0.4076(8) 0.080(4) Uani 1 d . . . .
H11M H 0.5983 0.2748 0.4476 0.119 Uiso 1 calc . . GR .
H11N H 0.6188 0.2491 0.3718 0.119 Uiso 1 calc . . GR .
H11O H 0.5327 0.2338 0.4246 0.119 Uiso 1 calc . . GR .
C115 C 0.7614(4) 0.7449(4) 0.1565(4) 0.0345(18) Uani 1 d . . . .
C116 C 0.7737(4) 0.8082(4) 0.1811(4) 0.0332(17) Uani 1 d . . . .
C117 C 0.7143(5) 0.8620(5) 0.1795(5) 0.044(2) Uani 1 d . . . .
H117 H 0.7223 0.9055 0.1943 0.052 Uiso 1 calc . . R .
C118 C 0.6445(4) 0.8537(5) 0.1569(5) 0.043(2) Uani 1 d . . . .
C119 C 0.6318(4) 0.7861(4) 0.1382(4) 0.0375(18) Uani 1 d . . . .
H119 H 0.5837 0.7773 0.1266 0.045 Uiso 1 calc . . R .
C120 C 0.6904(4) 0.7318(4) 0.1366(4) 0.0329(17) Uani 1 d . . . .
C121 C 0.6799(4) 0.6632(4) 0.1096(4) 0.0310(16) Uani 1 d . . . .
H12A H 0.7141 0.6659 0.0607 0.037 Uiso 1 calc . . R .
H12B H 0.6242 0.6599 0.1068 0.037 Uiso 1 calc . . R .
C122 C 0.8499(5) 0.8201(4) 0.2050(5) 0.042(2) Uani 1 d . . . .
C123 C 0.8500(5) 0.8940(5) 0.2310(6) 0.053(2) Uani 1 d . . . .
H12C H 0.8534 0.9326 0.1907 0.080 Uiso 1 calc . . GR .
H12D H 0.8957 0.8968 0.2511 0.080 Uiso 1 calc . . GR .
H12E H 0.8009 0.8985 0.2675 0.080 Uiso 1 calc . . GR .
C124 C 0.8532(5) 0.7609(5) 0.2711(5) 0.053(2) Uani 1 d . . . .
H12F H 0.8132 0.7709 0.3131 0.079 Uiso 1 calc . . GR .
H12G H 0.9060 0.7610 0.2801 0.079 Uiso 1 calc . . GR .
H12H H 0.8424 0.7142 0.2608 0.079 Uiso 1 calc . . GR .
C125 C 0.9259(4) 0.8169(5) 0.1443(5) 0.045(2) Uani 1 d . . . .
H12I H 0.9328 0.7683 0.1337 0.067 Uiso 1 calc . . GR .
H12J H 0.9721 0.8307 0.1592 0.067 Uiso 1 calc . . GR .
H12K H 0.9209 0.8495 0.1016 0.067 Uiso 1 calc . . GR .
C126 C 0.5837(7) 0.9153(7) 0.1539(9) 0.097(3) Uani 1 d . . . U
C127 C 0.6027(7) 0.9802(7) 0.1771(9) 0.095(3) Uani 1 d . . . U
H12L H 0.6555 0.9975 0.1493 0.143 Uiso 1 calc . . GR .
H12M H 0.6022 0.9699 0.2276 0.143 Uiso 1 calc . . GR .
H12N H 0.5632 1.0166 0.1697 0.143 Uiso 1 calc . . GR .
C128 C 0.4999(8) 0.8937(8) 0.1748(13) 0.150(3) Uani 1 d . . . U
H12O H 0.4899 0.8635 0.1421 0.226 Uiso 1 calc . . GR .
H12P H 0.4667 0.9361 0.1728 0.226 Uiso 1 calc . . GR .
H12Q H 0.4872 0.8671 0.2234 0.226 Uiso 1 calc . . GR .
C129 C 0.5886(8) 0.9413(8) 0.0682(9) 0.109(3) Uani 1 d . . . U
H12R H 0.5922 0.9933 0.0571 0.163 Uiso 1 calc . . GR .
H12S H 0.5408 0.9251 0.0573 0.163 Uiso 1 calc . . GR .
H12T H 0.6355 0.9208 0.0397 0.163 Uiso 1 calc . . GR .
C130 C 0.6982(4) 0.5301(4) 0.1190(4) 0.0296(16) Uani 1 d . . . .
H130 H 0.6926 0.4878 0.1576 0.036 Uiso 1 calc . . R .
C131 C 0.7817(4) 0.5237(4) 0.0681(4) 0.0320(17) Uani 1 d . . . .
C132 C 0.6275(4) 0.5249(4) 0.0843(5) 0.0374(18) Uani 1 d . . . .
H13D H 0.5775 0.5320 0.1186 0.056 Uiso 1 calc . . GR .
H13E H 0.6270 0.4779 0.0706 0.056 Uiso 1 calc . . GR .
H13F H 0.6336 0.5617 0.0420 0.056 Uiso 1 calc . . GR .
C133 C 0.8442(5) 0.2863(4) 0.0043(5) 0.0400(19) Uani 1 d . . . .
C134 C 0.8114(6) 0.2361(5) 0.0690(5) 0.050(2) Uani 1 d . . . .
C135 C 0.8414(7) 0.1667(5) 0.0702(5) 0.057(3) Uani 1 d . . . .
H135 H 0.8228 0.1340 0.1129 0.069 Uiso 1 calc . . R .
C136 C 0.8959(7) 0.1409(5) 0.0150(6) 0.062(3) Uani 1 d . . . .
C137 C 0.9271(5) 0.1922(5) -0.0478(6) 0.052(2) Uani 1 d . . . .
H137 H 0.9656 0.1777 -0.0862 0.063 Uiso 1 calc . . R .
C138 C 0.9014(5) 0.2643(4) -0.0537(5) 0.0402(19) Uani 1 d . . . .
C139 C 0.9282(5) 0.3164(4) -0.1236(5) 0.0394(19) Uani 1 d . . . .
H13G H 0.8833 0.3251 -0.1464 0.047 Uiso 1 calc . . R .
H13H H 0.9715 0.2947 -0.1563 0.047 Uiso 1 calc . . R .
C140 C 0.7473(7) 0.2587(5) 0.1309(5) 0.067(3) Uani 1 d . . . .
C141 C 0.6723(7) 0.2903(6) 0.1073(6) 0.072(3) Uani 1 d . . . .
H14D H 0.6887 0.3264 0.0646 0.108 Uiso 1 calc . . GR .
H14E H 0.6383 0.3121 0.1457 0.108 Uiso 1 calc . . GR .
H14F H 0.6429 0.2521 0.0968 0.108 Uiso 1 calc . . GR .
C142 C 0.7846(8) 0.3152(6) 0.1642(6) 0.082(4) Uani 1 d . . . .
H14G H 0.8316 0.2951 0.1788 0.123 Uiso 1 calc . . GR .
H14H H 0.7454 0.3273 0.2058 0.123 Uiso 1 calc . . GR .
H14I H 0.7997 0.3583 0.1288 0.123 Uiso 1 calc . . GR .
C143 C 0.7148(9) 0.1945(6) 0.1925(6) 0.094(4) Uani 1 d . . . .
H14J H 0.6921 0.1580 0.1735 0.140 Uiso 1 calc . . GR .
H14K H 0.6737 0.2116 0.2299 0.140 Uiso 1 calc . . GR .
H14L H 0.7583 0.1740 0.2125 0.140 Uiso 1 calc . . GR .
C144 C 0.9191(8) 0.0608(6) 0.0210(8) 0.082(4) Uani 1 d . . . .
C145 C 0.9651(8) 0.0409(6) -0.0507(9) 0.101(5) Uani 1 d . . . .
H14M H 0.9348 0.0554 -0.0864 0.152 Uiso 1 calc . . GR .
H14N H 0.9731 -0.0107 -0.0453 0.152 Uiso 1 calc . . GR .
H14O H 1.0168 0.0653 -0.0660 0.152 Uiso 1 calc . . GR .
C146 C 0.8433(7) 0.0119(5) 0.0465(8) 0.083(4) Uani 1 d . . . .
H14P H 0.8071 0.0280 0.0876 0.125 Uiso 1 calc . . GR .
H14Q H 0.8587 -0.0374 0.0601 0.125 Uiso 1 calc . . GR .
H14R H 0.8167 0.0145 0.0078 0.125 Uiso 1 calc . . GR .
C147 C 0.9675(7) 0.0476(6) 0.0801(8) 0.092(5) Uani 1 d . . . .
H14S H 1.0159 0.0769 0.0642 0.137 Uiso 1 calc . . GR .
H14T H 0.9817 -0.0028 0.0881 0.137 Uiso 1 calc . . GR .
H14U H 0.9349 0.0605 0.1245 0.137 Uiso 1 calc . . GR .
C148 C 0.8475(5) 0.4861(5) -0.1854(4) 0.0409(19) Uani 1 d . . . .
C149 C 0.7863(5) 0.5124(5) -0.2206(5) 0.048(2) Uani 1 d . . . .
C150 C 0.7995(6) 0.5030(7) -0.2935(5) 0.072(3) Uani 1 d . . . .
H150 H 0.7613 0.5208 -0.3189 0.086 Uiso 1 calc . . R .
C151 C 0.8688(6) 0.4674(9) -0.3300(5) 0.087(4) Uani 1 d . . . .
C152 C 0.9268(6) 0.4475(7) -0.2934(6) 0.072(3) Uani 1 d . . . .
H152 H 0.9745 0.4275 -0.3175 0.087 Uiso 1 calc . . R .
C153 C 0.9179(5) 0.4557(5) -0.2222(5) 0.043(2) Uani 1 d . . . .
C154 C 0.9848(4) 0.4358(4) -0.1844(4) 0.0379(18) Uani 1 d . . . .
H15D H 1.0271 0.4113 -0.2154 0.045 Uiso 1 calc . . R .
H15E H 1.0081 0.4800 -0.1774 0.045 Uiso 1 calc . . R .
C155 C 0.7115(5) 0.5494(5) -0.1832(5) 0.052(2) Uani 1 d . . . .
C156 C 0.6562(6) 0.5782(7) -0.2332(6) 0.072(3) Uani 1 d . . . .
H15F H 0.6856 0.6127 -0.2732 0.108 Uiso 1 calc . . GR .
H15G H 0.6101 0.6014 -0.2064 0.108 Uiso 1 calc . . GR .
H15H H 0.6382 0.5385 -0.2514 0.108 Uiso 1 calc . . GR .
C157 C 0.6600(5) 0.4951(5) -0.1201(5) 0.051(2) Uani 1 d . . . .
H15I H 0.6468 0.4535 -0.1384 0.076 Uiso 1 calc . . GR .
H15J H 0.6110 0.5182 -0.0982 0.076 Uiso 1 calc . . GR .
H15K H 0.6901 0.4799 -0.0843 0.076 Uiso 1 calc . . GR .
C158 C 0.7323(5) 0.6160(4) -0.1523(5) 0.052(2) Uani 1 d . . . .
H15L H 0.7633 0.6005 -0.1172 0.078 Uiso 1 calc . . GR .
H15M H 0.6832 0.6381 -0.1293 0.078 Uiso 1 calc . . GR .
H15N H 0.7635 0.6507 -0.1911 0.078 Uiso 1 calc . . GR .
C159 C 0.8758(8) 0.4626(12) -0.4098(6) 0.126(5) Uani 1 d . . . U
C160 C 0.8710(13) 0.5476(12) -0.4541(8) 0.171(7) Uani 1 d . . . U
H16A H 0.8313 0.5745 -0.4242 0.257 Uiso 1 calc . . GR .
H16B H 0.8560 0.5459 -0.4985 0.257 Uiso 1 calc . . GR .
H16C H 0.9229 0.5710 -0.4648 0.257 Uiso 1 calc . . GR .
C161 C 0.8047(8) 0.4273(8) -0.4194(7) 0.097(4) Uani 1 d . . . U
H16D H 0.8113 0.4251 -0.4699 0.145 Uiso 1 calc . . GR .
H16E H 0.7572 0.4547 -0.4024 0.145 Uiso 1 calc . . GR .
H16F H 0.7989 0.3790 -0.3921 0.145 Uiso 1 calc . . GR .
C162 C 0.9505(10) 0.452(2) -0.4480(10) 0.238(12) Uani 1 d . . . U
H16G H 0.9581 0.4009 -0.4499 0.357 Uiso 1 calc . . GR .
H16H H 0.9890 0.4683 -0.4251 0.357 Uiso 1 calc . . GR .
H16I H 0.9585 0.4784 -0.4964 0.357 Uiso 1 calc . . GR .
C163 C 1.0232(4) 0.3775(4) -0.0738(4) 0.0370(18) Uani 1 d . . . .
H163 H 1.0085 0.3345 -0.0364 0.044 Uiso 1 calc . . R .
C164 C 1.0201(5) 0.4408(4) -0.0344(4) 0.0333(17) Uani 1 d . . . .
C165 C 1.1089(5) 0.3642(6) -0.1185(6) 0.057(3) Uani 1 d . . . .
H16J H 1.1068 0.3274 -0.1473 0.085 Uiso 1 calc . . GR .
H16K H 1.1431 0.3485 -0.0864 0.085 Uiso 1 calc . . GR .
H16L H 1.1302 0.4084 -0.1498 0.085 Uiso 1 calc . . GR .
C166 C 1.1595(5) 0.4098(4) 0.1526(4) 0.0415(19) Uani 1 d . . . .
C167 C 1.1482(7) 0.3343(5) 0.1829(5) 0.058(3) Uani 1 d . . . .
C168 C 1.1523(7) 0.3151(5) 0.2536(5) 0.064(3) Uani 1 d . . . .
H168 H 1.1431 0.2665 0.2743 0.077 Uiso 1 calc . . R .
C169 C 1.1691(6) 0.3624(5) 0.2972(5) 0.051(2) Uani 1 d . . . .
C170 C 1.1852(5) 0.4342(5) 0.2638(5) 0.046(2) Uani 1 d . . . .
H170 H 1.1990 0.4672 0.2901 0.055 Uiso 1 calc . . R .
C171 C 1.1813(5) 0.4584(4) 0.1931(5) 0.042(2) Uani 1 d . . . .
C172 C 1.2055(5) 0.5349(4) 0.1566(4) 0.0376(18) Uani 1 d . . . .
H17A H 1.2564 0.5342 0.1204 0.045 Uiso 1 calc . . R .
H17B H 1.2136 0.5628 0.1924 0.045 Uiso 1 calc . . R .
C173 C 1.1299(10) 0.2794(5) 0.1381(6) 0.086(4) Uani 1 d . . . .
C174 C 1.0463(9) 0.2942(6) 0.1225(7) 0.089(4) Uani 1 d . . . .
H17C H 1.0473 0.3406 0.0919 0.133 Uiso 1 calc . . GR .
H17D H 1.0062 0.2945 0.1673 0.133 Uiso 1 calc . . GR .
H17E H 1.0333 0.2569 0.0984 0.133 Uiso 1 calc . . GR .
C175 C 1.1963(9) 0.2842(6) 0.0658(6) 0.091(4) Uani 1 d . . . .
H17F H 1.2016 0.3335 0.0409 0.136 Uiso 1 calc . . GR .
H17G H 1.1815 0.2535 0.0357 0.136 Uiso 1 calc . . GR .
H17H H 1.2470 0.2685 0.0760 0.136 Uiso 1 calc . . GR .
C176 C 1.1310(13) 0.1999(6) 0.1777(7) 0.137(8) Uani 1 d . . . .
H17I H 1.1279 0.1670 0.1452 0.205 Uiso 1 calc . . GR .
H17J H 1.0855 0.1918 0.2193 0.205 Uiso 1 calc . . GR .
H17K H 1.1802 0.1918 0.1933 0.205 Uiso 1 calc . . GR .
C177 C 1.1736(6) 0.3380(5) 0.3766(5) 0.058(3) Uani 1 d . . . .
C178 C 1.1277(8) 0.3891(6) 0.4228(6) 0.082(4) Uani 1 d . . . .
H17L H 1.0740 0.3946 0.4155 0.122 Uiso 1 calc . . GR .
H17M H 1.1547 0.4355 0.4099 0.122 Uiso 1 calc . . GR .
H17N H 1.1245 0.3703 0.4729 0.122 Uiso 1 calc . . GR .
C179 C 1.2630(7) 0.3404(7) 0.3805(7) 0.081(3) Uani 1 d . . . .
H17O H 1.2652 0.3366 0.4303 0.121 Uiso 1 calc . . GR .
H17P H 1.2876 0.3855 0.3535 0.121 Uiso 1 calc . . GR .
H17Q H 1.2917 0.3007 0.3601 0.121 Uiso 1 calc . . GR .
C180 C 1.1485(9) 0.2608(6) 0.4046(6) 0.087(4) Uani 1 d . . . .
H18A H 1.1537 0.2481 0.4536 0.131 Uiso 1 calc . . GR .
H18B H 1.1825 0.2300 0.3746 0.131 Uiso 1 calc . . GR .
H18C H 1.0932 0.2546 0.4037 0.131 Uiso 1 calc . . GR .
C181 C 1.2504(4) 0.6026(3) -0.0326(4) 0.0289(16) Uani 1 d . . . .
C182 C 1.3194(4) 0.6029(4) -0.0920(4) 0.0310(17) Uani 1 d . . . .
C183 C 1.3852(4) 0.6428(4) -0.0899(4) 0.0329(17) Uani 1 d . . . .
H183 H 1.4316 0.6430 -0.1276 0.040 Uiso 1 calc . . R .
C184 C 1.3872(4) 0.6831(4) -0.0353(5) 0.0348(18) Uani 1 d . . . .
C185 C 1.3190(5) 0.6820(4) 0.0216(4) 0.0365(18) Uani 1 d . . . .
H185 H 1.3185 0.7076 0.0591 0.044 Uiso 1 calc . . R .
C186 C 1.2499(4) 0.6414(4) 0.0224(4) 0.0273(15) Uani 1 d . . . .
C187 C 1.1745(4) 0.6456(4) 0.0815(4) 0.0323(17) Uani 1 d . . . .
H18D H 1.1333 0.6712 0.0606 0.039 Uiso 1 calc . . R .
H18E H 1.1861 0.6732 0.1162 0.039 Uiso 1 calc . . R .
C188 C 1.3208(4) 0.5621(4) -0.1547(5) 0.0371(18) Uani 1 d . . . .
C189 C 1.3992(5) 0.5725(5) -0.2141(5) 0.047(2) Uani 1 d . . . .
H18F H 1.4059 0.6228 -0.2357 0.071 Uiso 1 calc . . GR .
H18G H 1.3972 0.5438 -0.2506 0.071 Uiso 1 calc . . GR .
H18H H 1.4440 0.5573 -0.1935 0.071 Uiso 1 calc . . GR .
C190 C 1.2536(5) 0.5938(5) -0.1922(5) 0.047(2) Uani 1 d . . . .
H19A H 1.2037 0.5959 -0.1561 0.070 Uiso 1 calc . . GR .
H19B H 1.2465 0.5632 -0.2256 0.070 Uiso 1 calc . . GR .
H19C H 1.2691 0.6418 -0.2180 0.070 Uiso 1 calc . . GR .
C191 C 1.3057(5) 0.4803(4) -0.1273(5) 0.049(2) Uani 1 d . . . .
H19D H 1.3453 0.4615 -0.1015 0.074 Uiso 1 calc . . GR .
H19E H 1.3099 0.4555 -0.1678 0.074 Uiso 1 calc . . GR .
H19F H 1.2525 0.4727 -0.0953 0.074 Uiso 1 calc . . GR .
C192 C 1.4636(4) 0.7253(4) -0.0389(5) 0.039(2) Uani 1 d . . . .
C193 C 1.4930(5) 0.7721(5) -0.1155(5) 0.052(2) Uani 1 d . . . .
H19G H 1.4485 0.7997 -0.1278 0.078 Uiso 1 calc . . GR .
H19H H 1.5133 0.7410 -0.1507 0.078 Uiso 1 calc . . GR .
H19I H 1.5352 0.8047 -0.1151 0.078 Uiso 1 calc . . GR .
C194 C 1.5298(5) 0.6694(5) -0.0267(6) 0.052(2) Uani 1 d . . . .
H19J H 1.5807 0.6941 -0.0359 0.078 Uiso 1 calc . . GR .
H19K H 1.5342 0.6348 -0.0591 0.078 Uiso 1 calc . . GR .
H19L H 1.5154 0.6445 0.0226 0.078 Uiso 1 calc . . GR .
C195 C 1.4526(5) 0.7742(5) 0.0168(5) 0.049(2) Uani 1 d . . . .
H19M H 1.5019 0.8009 0.0100 0.073 Uiso 1 calc . . GR .
H19N H 1.4393 0.7455 0.0645 0.073 Uiso 1 calc . . GR .
H19O H 1.4096 0.8075 0.0118 0.073 Uiso 1 calc . . GR .
C196 C 1.0636(4) 0.5768(4) 0.1737(4) 0.0297(16) Uani 1 d . . . .
H196 H 1.0565 0.5306 0.2073 0.036 Uiso 1 calc . . R .
C197 C 0.9990(4) 0.5776(4) 0.1329(4) 0.0332(17) Uani 1 d . . . .
C198 C 1.0549(5) 0.6360(5) 0.2210(5) 0.045(2) Uani 1 d . . . .
H19P H 1.0981 0.6321 0.2451 0.067 Uiso 1 calc . . GR .
H19Q H 1.0038 0.6301 0.2565 0.067 Uiso 1 calc . . GR .
H19R H 1.0572 0.6828 0.1911 0.067 Uiso 1 calc . . GR .
C199 C -0.0065(15) -0.3191(19) 0.4189(12) 0.242(17) Uani 1 d . . . .
H19S H 0.0086 -0.3652 0.4421 0.363 Uiso 1 calc . . GR .
H19T H 0.0151 -0.3146 0.3673 0.363 Uiso 1 calc . . GR .
H19U H -0.0644 -0.3160 0.4295 0.363 Uiso 1 calc . . GR .
C200 C 0.0263(5) -0.2601(6) 0.4459(5) 0.094(4) Uani 1 d . . . .
C201 C 0.0348(5) -0.2661(5) 0.5164(5) 0.099(5) Uani 1 d . . G .
H201 H 0.0211 -0.3093 0.5486 0.119 Uiso 1 calc . . R .
C202 C 0.0637(6) -0.2073(7) 0.5388(4) 0.099(5) Uani 1 d . . G .
H202 H 0.0694 -0.2113 0.5860 0.118 Uiso 1 calc . . R .
C203 C 0.0841(6) -0.1427(6) 0.4906(6) 0.180(11) Uani 1 d . . G .
H203 H 0.1035 -0.1034 0.5056 0.216 Uiso 1 calc . . R .
C204 C 0.0756(6) -0.1368(5) 0.4201(5) 0.121(7) Uani 1 d . . G .
H204 H 0.0893 -0.0935 0.3878 0.145 Uiso 1 calc . . R .
C205 C 0.0467(6) -0.1955(7) 0.3977(4) 0.116(6) Uani 1 d . . G .
H205 H 0.0410 -0.1915 0.3505 0.139 Uiso 1 calc . . R .
C206 C 0.4710(12) 0.7277(15) 0.3292(10) 0.173(10) Uani 1 d . . . .
H20A H 0.4802 0.7675 0.2894 0.260 Uiso 0.50 calc . . R .
H20B H 0.5211 0.7148 0.3420 0.260 Uiso 0.50 calc . . R .
H20C H 0.4326 0.7418 0.3701 0.260 Uiso 0.50 calc . . R .
H20D H 0.4757 0.7153 0.3783 0.260 Uiso 0.50 calc . . R .
H20E H 0.4348 0.7679 0.3257 0.260 Uiso 0.50 calc . . R .
H20F H 0.5233 0.7409 0.2975 0.260 Uiso 0.50 calc . . R .
C207 C 0.4352(10) 0.6576(15) 0.3053(9) 0.133(8) Uani 1 d . . . .
C208 C 0.4118(13) 0.587(2) 0.3427(11) 0.190(18) Uani 1 d . . . .
H208 H 0.4094 0.5753 0.3920 0.228 Uiso 1 calc . . R .
C209 C 0.3931(13) 0.536(2) 0.3080(18) 0.192(18) Uani 1 d . . . .
H209 H 0.3859 0.4881 0.3320 0.230 Uiso 1 calc . . R .
C210 C 0.3846(7) 0.5501(8) 0.2437(9) 0.106(6) Uani 1 d . . . .
H210 H 0.3653 0.5142 0.2239 0.128 Uiso 1 calc . . R .
C211 C 0.4034(7) 0.6175(8) 0.2027(8) 0.090(4) Uani 1 d . . . .
H211 H 0.3969 0.6265 0.1556 0.108 Uiso 1 calc . . R .
C212 C 0.4324(9) 0.6730(11) 0.2305(7) 0.112(6) Uani 1 d . . . .
H212 H 0.4490 0.7177 0.2019 0.134 Uiso 1 calc . . R .
C213 C 0.038(2) 0.1220(12) 0.5493(12) 0.215(12) Uani 0.80 d . . . U
H21A H -0.0173 0.1339 0.5488 0.322 Uiso 0.80 calc . . R .
H21B H 0.0655 0.1087 0.5035 0.322 Uiso 0.80 calc . . R .
H21C H 0.0643 0.1633 0.5572 0.322 Uiso 0.80 calc . . R .
C214 C 0.0389(8) 0.0627(7) 0.6059(7) 0.119(4) Uani 0.80 d . . . U
C215 C 0.0942(6) 0.0199(9) 0.6359(8) 0.145(5) Uani 0.80 d . . G U
H215 H 0.1494 0.0265 0.6152 0.175 Uiso 0.80 calc . . R .
C216 C 0.0668(8) -0.0327(8) 0.6968(8) 0.154(5) Uani 0.80 d . . G U
H216 H 0.1038 -0.0613 0.7169 0.185 Uiso 0.80 calc . . R .
C217 C -0.0157(9) -0.0425(8) 0.7278(7) 0.137(5) Uani 0.80 d . . G U
H217 H -0.0340 -0.0777 0.7685 0.164 Uiso 0.80 calc . . R .
C218 C -0.0710(6) 0.0003(8) 0.6977(8) 0.119(4) Uani 0.80 d . . G U
H218 H -0.1262 -0.0062 0.7184 0.143 Uiso 0.80 calc . . R .
C219 C -0.0436(7) 0.0529(7) 0.6368(8) 0.112(4) Uani 0.80 d . . G U
H219 H -0.0806 0.0816 0.6167 0.134 Uiso 0.80 calc . . R .
C221 C 0.6620(15) 0.1472(12) 0.9872(12) 0.232(9) Uani 1 d . . D U
H22F H 0.6210 0.1783 1.0097 0.348 Uiso 1 calc . . R .
H22G H 0.6982 0.1332 1.0179 0.348 Uiso 1 calc . . R .
H22H H 0.6370 0.1045 0.9800 0.348 Uiso 1 calc . . R .
C222 C 0.7084(8) 0.1867(8) 0.9155(8) 0.184(6) Uani 1 d . . D U
C223 C 0.7710(9) 0.1511(6) 0.8738(9) 0.188(6) Uani 1 d . . DG U
H223 H 0.7832 0.1034 0.8906 0.226 Uiso 1 calc . . R .
C224 C 0.8155(8) 0.1867(9) 0.8071(9) 0.183(6) Uani 1 d . . G U
H224 H 0.8574 0.1629 0.7792 0.219 Uiso 1 calc . . R .
C225 C 0.7974(10) 0.2580(8) 0.7821(8) 0.179(6) Uani 1 d . . G U
H225 H 0.8271 0.2818 0.7374 0.214 Uiso 1 calc . . R .
C226 C 0.7347(10) 0.2936(6) 0.8238(10) 0.189(6) Uani 1 d . . G U
H226 H 0.7226 0.3413 0.8070 0.227 Uiso 1 calc . . R .
C227 C 0.6902(8) 0.2580(8) 0.8905(10) 0.195(6) Uani 1 d . . DG U
H227 H 0.6483 0.2818 0.9184 0.235 Uiso 1 calc . . R .
C228 C 0.1856(9) 0.1408(9) 0.8622(11) 0.142(6) Uani 1 d . . . U
H22C H 0.2223 0.1039 0.8451 0.213 Uiso 1 calc . . GR .
H22D H 0.1369 0.1184 0.8940 0.213 Uiso 1 calc . . GR .
H22E H 0.2104 0.1693 0.8881 0.213 Uiso 1 calc . . GR .
C235 C 0.4119(8) 0.3416(7) 0.1210(8) 0.122(5) Uani 0.75 d . . D U
C236 C 0.3666(8) 0.4040(9) 0.1112(8) 0.151(6) Uani 0.75 d . . DG U
H236 H 0.3185 0.4102 0.1451 0.182 Uiso 0.75 calc . . R .
C237 C 0.3931(10) 0.4571(8) 0.0506(10) 0.153(6) Uani 0.75 d . . G U
H237 H 0.3628 0.4989 0.0440 0.183 Uiso 0.75 calc . . R .
C238 C 0.4650(11) 0.4478(9) -0.0002(8) 0.157(6) Uani 0.75 d . . G U
H238 H 0.4827 0.4834 -0.0408 0.189 Uiso 0.75 calc . . R .
C239 C 0.5103(9) 0.3854(10) 0.0097(9) 0.169(6) Uani 0.75 d . . G U
H239 H 0.5583 0.3792 -0.0243 0.203 Uiso 0.75 calc . . R .
C240 C 0.4837(9) 0.3323(8) 0.0703(10) 0.165(6) Uani 0.75 d . . DG U
H240 H 0.5140 0.2906 0.0769 0.198 Uiso 0.75 calc . . R .
C242 C 0.2517(8) 0.7325(9) 0.3902(8) 0.052(4) Uani 0.60 d . . . .
H24G H 0.2873 0.7707 0.3605 0.078 Uiso 0.60 calc . . GR .
H24H H 0.2805 0.7012 0.4199 0.078 Uiso 0.60 calc . . GR .
H24I H 0.2064 0.7532 0.4207 0.078 Uiso 0.60 calc . . GR .
C243 C 0.2235(11) 0.6914(13) 0.3447(12) 0.082(7) Uani 0.60 d . . . .
N7 N 0.2047(12) 0.6583(19) 0.3101(15) 0.168(14) Uani 0.60 d . . . .
C241 C 0.3885(12) 0.2830(10) 0.1833(14) 0.24(2) Uani 0.75 d . . D .
H24D H 0.4284 0.2455 0.1791 0.353 Uiso 0.75 calc . . R .
H24E H 0.3368 0.2633 0.1844 0.353 Uiso 0.75 calc . . R .
H24F H 0.3849 0.3019 0.2274 0.353 Uiso 0.75 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
C229 C230 1.3900 . ?
C229 C234 1.3900 . ?
C229 C228 1.52(2) . ?
C230 H230 0.9300 . ?
C230 C231 1.3900 . ?
C231 H231 0.9300 . ?
C231 C232 1.3900 . ?
C232 H232 0.9300 . ?
C232 C233 1.3900 . ?
C233 H233 0.9300 . ?
C233 C234 1.3900 . ?
C234 H234 0.9300 . ?
Al1 N1 2.115(7) . ?
Al1 O1 1.728(5) . ?
Al1 O2 1.729(5) . ?
Al1 O3 1.827(5) . ?
Al1 O12 1.879(5) . ?
Al2 N2 2.115(6) . ?
Al2 O4 1.868(5) . ?
Al2 O5 1.725(5) . ?
Al2 O6 1.723(5) . ?
Al2 O7 1.832(6) . ?
Al3 N3 2.125(7) . ?
Al3 O8 1.882(6) . ?
Al3 O9 1.727(5) . ?
Al3 O10 1.734(5) . ?
Al3 O11 1.822(5) . ?
Al4 N4 2.119(6) . ?
Al4 O13 1.733(5) . ?
Al4 O14 1.722(5) . ?
Al4 O15 1.821(6) . ?
Al4 O24 1.880(5) . ?
Al5 N5 2.095(7) . ?
Al5 O16 1.896(6) . ?
Al5 O17 1.740(5) . ?
Al5 O18 1.734(5) . ?
Al5 O19 1.826(5) . ?
Al6 N6 2.135(7) . ?
Al6 O20 1.862(6) . ?
Al6 O21 1.735(6) . ?
Al6 O22 1.732(5) . ?
Al6 O23 1.836(6) . ?
N1 C7 1.498(9) . ?
N1 C22 1.494(8) . ?
N1 C31 1.494(9) . ?
N2 C40 1.501(9) . ?
N2 C55 1.487(9) . ?
N2 C64 1.484(10) . ?
N3 C73 1.477(9) . ?
N3 C88 1.516(9) . ?
N3 C97 1.501(9) . ?
N4 C106 1.497(9) . ?
N4 C121 1.501(9) . ?
N4 C130 1.496(10) . ?
N5 C139 1.504(9) . ?
N5 C154 1.504(10) . ?
N5 C163 1.482(9) . ?
N6 C172 1.511(9) . ?
N6 C187 1.507(9) . ?
N6 C196 1.482(9) . ?
O1 C1 1.366(9) . ?
O2 C16 1.358(8) . ?
O3 C32 1.264(9) . ?
O4 C32 1.238(9) . ?
O5 C34 1.384(8) . ?
O6 C49 1.347(8) . ?
O7 C65 1.280(8) . ?
O8 C65 1.227(9) . ?
O9 C82 1.345(9) . ?
O10 C67 1.363(8) . ?
O11 C98 1.272(8) . ?
O12 C98 1.241(8) . ?
O13 C100 1.341(9) . ?
O14 C115 1.355(9) . ?
O15 C131 1.267(8) . ?
O16 C131 1.219(9) . ?
O17 C133 1.348(9) . ?
O18 C148 1.344(10) . ?
O19 C164 1.283(9) . ?
O20 C164 1.255(9) . ?
O21 C166 1.340(9) . ?
O22 C181 1.365(8) . ?
O23 C197 1.262(9) . ?
O24 C197 1.240(9) . ?
C1 C2 1.428(10) . ?
C1 C6 1.376(11) . ?
C2 C3 1.399(11) . ?
C2 C8 1.518(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(11) . ?
C4 C5 1.374(10) . ?
C4 C12 1.525(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(11) . ?
C6 C7 1.532(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.554(11) . ?
C8 C10 1.528(12) . ?
C8 C11 1.539(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.518(16) . ?
C12 C14 1.566(16) . ?
C12 C15 1.439(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.408(10) . ?
C16 C21 1.389(11) . ?
C17 C18 1.411(10) . ?
C17 C23 1.533(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(11) . ?
C19 C20 1.404(10) . ?
C19 C27 1.542(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.414(10) . ?
C21 C22 1.489(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.532(11) . ?
C23 C25 1.544(10) . ?
C23 C26 1.523(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.522(12) . ?
C27 C29 1.533(10) . ?
C27 C30 1.502(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.536(10) . ?
C31 C33 1.503(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.415(10) . ?
C34 C39 1.376(10) . ?
C35 C36 1.392(10) . ?
C35 C41 1.532(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.407(11) . ?
C37 C38 1.389(11) . ?
C37 C45 1.515(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(10) . ?
C39 C40 1.519(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.551(12) . ?
C41 C43 1.534(10) . ?
C41 C44 1.523(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.511(12) . ?
C45 C47 1.537(13) . ?
C45 C48 1.543(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.399(11) . ?
C49 C54 1.404(11) . ?
C50 C51 1.422(11) . ?
C50 C56 1.530(12) . ?
C51 H51 0.9300 . ?
C51 C52 1.382(11) . ?
C52 C53 1.388(11) . ?
C52 C60 1.546(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(10) . ?
C54 C55 1.508(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.537(12) . ?
C56 C58 1.535(12) . ?
C56 C59 1.531(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.549(12) . ?
C60 C62 1.520(15) . ?
C60 C63 1.543(14) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.523(10) . ?
C64 C66 1.530(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.398(10) . ?
C67 C72 1.393(12) . ?
C68 C69 1.402(10) . ?
C68 C74 1.549(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.387(12) . ?
C70 C71 1.389(11) . ?
C70 C78 1.549(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.385(10) . ?
C72 C73 1.522(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.535(11) . ?
C74 C76 1.525(12) . ?
C74 C77 1.523(11) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.511(14) . ?
C78 C80 1.539(11) . ?
C78 C81 1.497(13) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.430(10) . ?
C82 C87 1.391(11) . ?
C83 C84 1.379(11) . ?
C83 C89 1.541(11) . ?
C84 H84 0.9300 . ?
C84 C85 1.413(11) . ?
C85 C86 1.399(10) . ?
C85 C93 1.542(11) . ?
C86 H86 0.9300 . ?
C86 C87 1.399(11) . ?
C87 C88 1.499(10) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.554(10) . ?
C89 C91 1.559(9) . ?
C89 C92 1.512(11) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.526(12) . ?
C93 C95 1.545(14) . ?
C93 C96 1.529(12) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97 0.9800 . ?
C97 C98 1.506(11) . ?
C97 C99 1.510(10) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.402(11) . ?
C100 C105 1.399(11) . ?
C101 C102 1.400(11) . ?
C101 C107 1.543(12) . ?
C102 H102 0.9300 . ?
C102 C103 1.351(12) . ?
C103 C104 1.388(11) . ?
C103 C111 1.551(11) . ?
C104 H104 0.9300 . ?
C104 C105 1.402(10) . ?
C105 C106 1.488(11) . ?
C106 H10D 0.9700 . ?
C106 H10E 0.9700 . ?
C107 C108 1.564(13) . ?
C107 C109 1.513(13) . ?
C107 C110 1.557(11) . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C109 H10J 0.9600 . ?
C109 H10K 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C110 H11F 0.9600 . ?
C111 C112 1.539(15) . ?
C111 C113 1.500(13) . ?
C111 C114 1.485(13) . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 H11J 0.9600 . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
C115 C116 1.385(11) . ?
C115 C120 1.399(10) . ?
C116 C117 1.405(11) . ?
C116 C122 1.517(10) . ?
C117 H117 0.9300 . ?
C117 C118 1.389(11) . ?
C118 C119 1.407(11) . ?
C118 C126 1.526(13) . ?
C119 H119 0.9300 . ?
C119 C120 1.397(11) . ?
C120 C121 1.494(10) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C122 C123 1.544(11) . ?
C122 C124 1.552(12) . ?
C122 C125 1.522(12) . ?
C123 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C125 H12J 0.9600 . ?
C125 H12K 0.9600 . ?
C126 C127 1.431(16) . ?
C126 C128 1.436(18) . ?
C126 C129 1.62(2) . ?
C127 H12L 0.9600 . ?
C127 H12M 0.9600 . ?
C127 H12N 0.9600 . ?
C128 H12O 0.9600 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C129 H12R 0.9600 . ?
C129 H12S 0.9600 . ?
C129 H12T 0.9600 . ?
C130 H130 0.9800 . ?
C130 C131 1.528(10) . ?
C130 C132 1.532(9) . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C133 C134 1.427(11) . ?
C133 C138 1.396(12) . ?
C134 C135 1.377(13) . ?
C134 C140 1.510(14) . ?
C135 H135 0.9300 . ?
C135 C136 1.369(15) . ?
C136 C137 1.411(13) . ?
C136 C144 1.528(15) . ?
C137 H137 0.9300 . ?
C137 C138 1.398(12) . ?
C138 C139 1.501(11) . ?
C139 H13G 0.9700 . ?
C139 H13H 0.9700 . ?
C140 C141 1.531(16) . ?
C140 C142 1.552(14) . ?
C140 C143 1.548(12) . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C141 H14F 0.9600 . ?
C142 H14G 0.9600 . ?
C142 H14H 0.9600 . ?
C142 H14I 0.9600 . ?
C143 H14J 0.9600 . ?
C143 H14K 0.9600 . ?
C143 H14L 0.9600 . ?
C144 C145 1.508(19) . ?
C144 C146 1.535(16) . ?
C144 C147 1.550(17) . ?
C145 H14M 0.9600 . ?
C145 H14N 0.9600 . ?
C145 H14O 0.9600 . ?
C146 H14P 0.9600 . ?
C146 H14Q 0.9600 . ?
C146 H14R 0.9600 . ?
C147 H14S 0.9600 . ?
C147 H14T 0.9600 . ?
C147 H14U 0.9600 . ?
C148 C149 1.417(11) . ?
C148 C153 1.390(12) . ?
C149 C150 1.406(13) . ?
C149 C155 1.508(13) . ?
C150 H150 0.9300 . ?
C150 C151 1.422(16) . ?
C151 C152 1.362(14) . ?
C151 C159 1.531(14) . ?
C152 H152 0.9300 . ?
C152 C153 1.377(13) . ?
C153 C154 1.507(11) . ?
C154 H15D 0.9700 . ?
C154 H15E 0.9700 . ?
C155 C156 1.537(12) . ?
C155 C157 1.547(11) . ?
C155 C158 1.552(14) . ?
C156 H15F 0.9600 . ?
C156 H15G 0.9600 . ?
C156 H15H 0.9600 . ?
C157 H15I 0.9600 . ?
C157 H15J 0.9600 . ?
C157 H15K 0.9600 . ?
C158 H15L 0.9600 . ?
C158 H15M 0.9600 . ?
C158 H15N 0.9600 . ?
C159 C160 1.68(3) . ?
C159 C161 1.464(18) . ?
C159 C162 1.33(2) . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
C161 H16D 0.9600 . ?
C161 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
C162 H16H 0.9600 . ?
C162 H16I 0.9600 . ?
C163 H163 0.9800 . ?
C163 C164 1.500(11) . ?
C163 C165 1.535(11) . ?
C165 H16J 0.9600 . ?
C165 H16K 0.9600 . ?
C165 H16L 0.9600 . ?
C166 C167 1.432(11) . ?
C166 C171 1.406(12) . ?
C167 C168 1.368(13) . ?
C167 C173 1.531(14) . ?
C168 H168 0.9300 . ?
C168 C169 1.398(14) . ?
C169 C170 1.391(11) . ?
C169 C177 1.543(12) . ?
C170 H170 0.9300 . ?
C170 C171 1.380(12) . ?
C171 C172 1.505(10) . ?
C172 H17A 0.9700 . ?
C172 H17B 0.9700 . ?
C173 C174 1.537(19) . ?
C173 C175 1.552(17) . ?
C173 C176 1.555(13) . ?
C174 H17C 0.9600 . ?
C174 H17D 0.9600 . ?
C174 H17E 0.9600 . ?
C175 H17F 0.9600 . ?
C175 H17G 0.9600 . ?
C175 H17H 0.9600 . ?
C176 H17I 0.9600 . ?
C176 H17J 0.9600 . ?
C176 H17K 0.9600 . ?
C177 C178 1.484(15) . ?
C177 C179 1.548(15) . ?
C177 C180 1.489(14) . ?
C178 H17L 0.9600 . ?
C178 H17M 0.9600 . ?
C178 H17N 0.9600 . ?
C179 H17O 0.9600 . ?
C179 H17P 0.9600 . ?
C179 H17Q 0.9600 . ?
C180 H18A 0.9600 . ?
C180 H18B 0.9600 . ?
C180 H18C 0.9600 . ?
C181 C182 1.422(10) . ?
C181 C186 1.379(10) . ?
C182 C183 1.379(10) . ?
C182 C188 1.528(11) . ?
C183 H183 0.9300 . ?
C183 C184 1.400(12) . ?
C184 C185 1.383(11) . ?
C184 C192 1.526(10) . ?
C185 H185 0.9300 . ?
C185 C186 1.417(10) . ?
C186 C187 1.499(10) . ?
C187 H18D 0.9700 . ?
C187 H18E 0.9700 . ?
C188 C189 1.521(11) . ?
C188 C190 1.555(11) . ?
C188 C191 1.539(11) . ?
C189 H18F 0.9600 . ?
C189 H18G 0.9600 . ?
C189 H18H 0.9600 . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C191 H19D 0.9600 . ?
C191 H19E 0.9600 . ?
C191 H19F 0.9600 . ?
C192 C193 1.557(12) . ?
C192 C194 1.547(11) . ?
C192 C195 1.497(13) . ?
C193 H19G 0.9600 . ?
C193 H19H 0.9600 . ?
C193 H19I 0.9600 . ?
C194 H19J 0.9600 . ?
C194 H19K 0.9600 . ?
C194 H19L 0.9600 . ?
C195 H19M 0.9600 . ?
C195 H19N 0.9600 . ?
C195 H19O 0.9600 . ?
C196 H196 0.9800 . ?
C196 C197 1.503(10) . ?
C196 C198 1.528(11) . ?
C198 H19P 0.9600 . ?
C198 H19Q 0.9600 . ?
C198 H19R 0.9600 . ?
C199 H19S 0.9600 . ?
C199 H19T 0.9600 . ?
C199 H19U 0.9600 . ?
C199 C200 1.47(3) . ?
C200 C201 1.3900 . ?
C200 C205 1.3900 . ?
C201 H201 0.9300 . ?
C201 C202 1.3900 . ?
C202 H202 0.9300 . ?
C202 C203 1.3900 . ?
C203 H203 0.9300 . ?
C203 C204 1.3900 . ?
C204 H204 0.9300 . ?
C204 C205 1.3900 . ?
C205 H205 0.9300 . ?
C206 H20A 0.9600 . ?
C206 H20B 0.9600 . ?
C206 H20C 0.9600 . ?
C206 H20D 0.9600 . ?
C206 H20E 0.9600 . ?
C206 H20F 0.9600 . ?
C206 C207 1.64(3) . ?
C207 C208 1.42(3) . ?
C207 C212 1.43(2) . ?
C208 H208 0.9300 . ?
C208 C209 1.34(4) . ?
C209 H209 0.9300 . ?
C209 C210 1.27(3) . ?
C210 H210 0.9300 . ?
C210 C211 1.370(17) . ?
C211 H211 0.9300 . ?
C211 C212 1.40(2) . ?
C212 H212 0.9300 . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
C213 C214 1.422(18) . ?
C214 C215 1.3900 . ?
C214 C219 1.3900 . ?
C215 H215 0.9300 . ?
C215 C216 1.3900 . ?
C216 H216 0.9300 . ?
C216 C217 1.3900 . ?
C217 H217 0.9300 . ?
C217 C218 1.3900 . ?
C218 H218 0.9300 . ?
C218 C219 1.3900 . ?
C219 H219 0.9300 . ?
C221 H22F 0.9600 . ?
C221 H22G 0.9600 . ?
C221 H22H 0.9600 . ?
C221 C222 1.494(18) . ?
C222 C223 1.3900 . ?
C222 C227 1.3900 . ?
C223 H223 0.9300 . ?
C223 C224 1.3900 . ?
C224 H224 0.9300 . ?
C224 C225 1.3900 . ?
C225 H225 0.9300 . ?
C225 C226 1.3900 . ?
C226 H226 0.9300 . ?
C226 C227 1.3900 . ?
C227 H227 0.9300 . ?
C228 H22C 0.9600 . ?
C228 H22D 0.9600 . ?
C228 H22E 0.9600 . ?
C235 C236 1.3900 . ?
C235 C240 1.3900 . ?
C235 C241 1.466(17) . ?
C236 H236 0.9300 . ?
C236 C237 1.3900 . ?
C237 H237 0.9300 . ?
C237 C238 1.3900 . ?
C238 H238 0.9300 . ?
C238 C239 1.3900 . ?
C239 H239 0.9300 . ?
C239 C240 1.3900 . ?
C240 H240 0.9300 . ?
C242 H24G 0.9600 . ?
C242 H24H 0.9600 . ?
C242 H24I 0.9600 . ?
C242 C243 1.43(3) . ?
C243 N7 1.09(3) . ?
C241 H24D 0.9600 . ?
C241 H24E 0.9600 . ?
C241 H24F 0.9600 . ?

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
C230 C229 C234 120.0 . . ?
C230 C229 C228 117.6(10) . . ?
C234 C229 C228 122.4(10) . . ?
C229 C230 H230 120.0 . . ?
C229 C230 C231 120.0 . . ?
C231 C230 H230 120.0 . . ?
C230 C231 H231 120.0 . . ?
C230 C231 C232 120.0 . . ?
C232 C231 H231 120.0 . . ?
C231 C232 H232 120.0 . . ?
C231 C232 C233 120.0 . . ?
C233 C232 H232 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 C232 120.0 . . ?
C234 C233 H233 120.0 . . ?
C229 C234 H234 120.0 . . ?
C233 C234 C229 120.0 . . ?
C233 C234 H234 120.0 . . ?
O1 Al1 N1 91.4(2) . . ?
O1 Al1 O2 123.5(3) . . ?
O1 Al1 O3 118.7(3) . . ?
O1 Al1 O12 89.2(2) . . ?
O2 Al1 N1 93.7(2) . . ?
O2 Al1 O3 117.7(2) . . ?
O2 Al1 O12 89.9(2) . . ?
O3 Al1 N1 81.3(2) . . ?
O3 Al1 O12 94.3(2) . . ?
O12 Al1 N1 175.3(2) . . ?
O4 Al2 N2 174.4(3) . . ?
O5 Al2 N2 91.1(2) . . ?
O5 Al2 O4 90.5(2) . . ?
O5 Al2 O7 118.0(3) . . ?
O6 Al2 N2 92.9(2) . . ?
O6 Al2 O4 90.9(2) . . ?
O6 Al2 O5 121.6(3) . . ?
O6 Al2 O7 120.3(3) . . ?
O7 Al2 N2 81.9(2) . . ?
O7 Al2 O4 92.5(2) . . ?
O8 Al3 N3 174.9(2) . . ?
O9 Al3 N3 93.1(2) . . ?
O9 Al3 O8 90.5(2) . . ?
O9 Al3 O10 121.8(3) . . ?
O9 Al3 O11 118.5(2) . . ?
O10 Al3 N3 91.0(2) . . ?
O10 Al3 O8 90.2(2) . . ?
O10 Al3 O11 119.6(2) . . ?
O11 Al3 N3 82.5(2) . . ?
O11 Al3 O8 92.7(2) . . ?
O13 Al4 N4 91.4(2) . . ?
O13 Al4 O15 117.9(3) . . ?
O13 Al4 O24 90.5(2) . . ?
O14 Al4 N4 92.9(2) . . ?
O14 Al4 O13 121.9(3) . . ?
O14 Al4 O15 120.1(3) . . ?
O14 Al4 O24 89.3(2) . . ?
O15 Al4 N4 82.4(2) . . ?
O15 Al4 O24 93.3(2) . . ?
O24 Al4 N4 175.7(3) . . ?
O16 Al5 N5 176.3(3) . . ?
O17 Al5 N5 91.6(3) . . ?
O17 Al5 O16 89.5(2) . . ?
O17 Al5 O19 118.4(3) . . ?
O18 Al5 N5 93.6(3) . . ?
O18 Al5 O16 88.6(2) . . ?
O18 Al5 O17 125.0(3) . . ?
O18 Al5 O19 116.6(2) . . ?
O19 Al5 N5 82.4(2) . . ?
O19 Al5 O16 94.0(2) . . ?
O20 Al6 N6 173.0(2) . . ?
O21 Al6 N6 90.8(3) . . ?
O21 Al6 O20 90.1(3) . . ?
O21 Al6 O23 121.4(3) . . ?
O22 Al6 N6 94.1(2) . . ?
O22 Al6 O20 91.4(2) . . ?
O22 Al6 O21 120.7(3) . . ?
O22 Al6 O23 117.8(3) . . ?
O23 Al6 N6 80.9(2) . . ?
O23 Al6 O20 92.7(2) . . ?
C7 N1 Al1 111.1(5) . . ?
C22 N1 Al1 109.1(5) . . ?
C22 N1 C7 109.2(5) . . ?
C31 N1 Al1 105.9(4) . . ?
C31 N1 C7 111.0(6) . . ?
C31 N1 C22 110.6(6) . . ?
C40 N2 Al2 111.0(4) . . ?
C55 N2 Al2 107.8(4) . . ?
C55 N2 C40 110.6(6) . . ?
C64 N2 Al2 104.3(4) . . ?
C64 N2 C40 112.1(6) . . ?
C64 N2 C55 110.8(6) . . ?
C73 N3 Al3 111.1(5) . . ?
C73 N3 C88 109.3(5) . . ?
C73 N3 C97 112.8(6) . . ?
C88 N3 Al3 109.4(4) . . ?
C97 N3 Al3 104.3(4) . . ?
C97 N3 C88 109.9(5) . . ?
C106 N4 Al4 109.4(4) . . ?
C106 N4 C121 111.8(6) . . ?
C121 N4 Al4 108.5(4) . . ?
C130 N4 Al4 103.7(4) . . ?
C130 N4 C106 111.8(5) . . ?
C130 N4 C121 111.3(5) . . ?
C139 N5 Al5 111.2(4) . . ?
C154 N5 Al5 109.7(5) . . ?
C154 N5 C139 108.8(6) . . ?
C163 N5 Al5 104.6(5) . . ?
C163 N5 C139 111.9(6) . . ?
C163 N5 C154 110.7(5) . . ?
C172 N6 Al6 112.4(5) . . ?
C187 N6 Al6 107.8(4) . . ?
C187 N6 C172 108.0(5) . . ?
C196 N6 Al6 105.4(4) . . ?
C196 N6 C172 111.7(6) . . ?
C196 N6 C187 111.5(6) . . ?
C1 O1 Al1 134.7(5) . . ?
C16 O2 Al1 133.0(5) . . ?
C32 O3 Al1 120.6(5) . . ?
C32 O4 Al2 141.8(5) . . ?
C34 O5 Al2 133.8(5) . . ?
C49 O6 Al2 133.6(5) . . ?
C65 O7 Al2 119.9(5) . . ?
C65 O8 Al3 143.1(5) . . ?
C82 O9 Al3 132.3(4) . . ?
C67 O10 Al3 132.6(5) . . ?
C98 O11 Al3 119.9(5) . . ?
C98 O12 Al1 141.6(5) . . ?
C100 O13 Al4 132.1(5) . . ?
C115 O14 Al4 133.8(4) . . ?
C131 O15 Al4 120.5(5) . . ?
C131 O16 Al5 140.7(5) . . ?
C133 O17 Al5 134.3(5) . . ?
C148 O18 Al5 131.4(5) . . ?
C164 O19 Al5 119.2(5) . . ?
C164 O20 Al6 143.4(5) . . ?
C166 O21 Al6 134.7(5) . . ?
C181 O22 Al6 129.1(5) . . ?
C197 O23 Al6 120.9(5) . . ?
C197 O24 Al4 143.2(5) . . ?
O1 C1 C2 118.7(7) . . ?
O1 C1 C6 120.7(6) . . ?
C6 C1 C2 120.6(7) . . ?
C1 C2 C8 122.2(7) . . ?
C3 C2 C1 116.0(7) . . ?
C3 C2 C8 121.8(6) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.5(7) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C12 120.8(7) . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 C12 121.1(8) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.9(7) . . ?
C1 C6 C7 118.8(7) . . ?
C5 C6 C7 119.1(7) . . ?
N1 C7 C6 112.3(6) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 C9 111.0(7) . . ?
C2 C8 C10 110.9(7) . . ?
C2 C8 C11 111.6(7) . . ?
C10 C8 C9 105.3(7) . . ?
C10 C8 C11 109.5(7) . . ?
C11 C8 C9 108.5(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C14 106.8(7) . . ?
C13 C12 C4 108.9(8) . . ?
C13 C12 C14 103.9(12) . . ?
C15 C12 C4 112.9(9) . . ?
C15 C12 C13 119.1(12) . . ?
C15 C12 C14 104.0(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 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 . . ?
O2 C16 C17 119.5(6) . . ?
O2 C16 C21 119.0(6) . . ?
C21 C16 C17 121.5(6) . . ?
C16 C17 C18 116.0(7) . . ?
C16 C17 C23 122.2(6) . . ?
C18 C17 C23 121.7(7) . . ?
C17 C18 H18 117.9 . . ?
C19 C18 C17 124.2(7) . . ?
C19 C18 H18 117.9 . . ?
C18 C19 C20 118.0(6) . . ?
C18 C19 C27 120.2(7) . . ?
C20 C19 C27 121.8(7) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(7) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.8(7) . . ?
C16 C21 C22 121.0(6) . . ?
C20 C21 C22 118.0(7) . . ?
N1 C22 H22A 108.7 . . ?
N1 C22 H22B 108.7 . . ?
C21 C22 N1 114.1(6) . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C17 C23 C25 112.5(6) . . ?
C24 C23 C17 112.1(6) . . ?
C24 C23 C25 107.4(7) . . ?
C26 C23 C17 107.4(6) . . ?
C26 C23 C24 110.7(6) . . ?
C26 C23 C25 106.7(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 111.8(6) . . ?
C28 C27 C29 108.1(7) . . ?
C29 C27 C19 107.9(6) . . ?
C30 C27 C19 110.4(7) . . ?
C30 C27 C28 109.0(7) . . ?
C30 C27 C29 109.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31 106.3 . . ?
N1 C31 C32 104.8(6) . . ?
N1 C31 C33 118.3(6) . . ?
C32 C31 H31 106.3 . . ?
C33 C31 H31 106.3 . . ?
C33 C31 C32 114.1(6) . . ?
O3 C32 C31 117.2(6) . . ?
O4 C32 O3 124.8(7) . . ?
O4 C32 C31 118.0(7) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 C35 118.5(6) . . ?
C39 C34 O5 120.1(6) . . ?
C39 C34 C35 121.4(6) . . ?
C34 C35 C41 121.8(6) . . ?
C36 C35 C34 116.5(6) . . ?
C36 C35 C41 121.7(7) . . ?
C35 C36 H36 118.1 . . ?
C35 C36 C37 123.8(7) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C45 120.4(7) . . ?
C38 C37 C36 116.3(7) . . ?
C38 C37 C45 123.3(7) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 C38 119.6(7) . . ?
C34 C39 C40 119.5(6) . . ?
C38 C39 C40 120.8(7) . . ?
N2 C40 C39 111.6(6) . . ?
N2 C40 H40A 109.3 . . ?
N2 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C35 C41 C42 108.3(6) . . ?
C35 C41 C43 112.0(6) . . ?
C43 C41 C42 107.6(7) . . ?
C44 C41 C35 111.5(7) . . ?
C44 C41 C42 109.6(6) . . ?
C44 C41 C43 107.6(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C47 109.4(7) . . ?
C37 C45 C48 108.4(7) . . ?
C46 C45 C37 112.9(7) . . ?
C46 C45 C47 109.0(8) . . ?
C46 C45 C48 108.7(7) . . ?
C47 C45 C48 108.4(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C49 C50 121.2(7) . . ?
O6 C49 C54 118.1(7) . . ?
C50 C49 C54 120.7(7) . . ?
C49 C50 C51 117.2(7) . . ?
C49 C50 C56 120.8(7) . . ?
C51 C50 C56 122.0(7) . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.8(7) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C53 117.8(7) . . ?
C51 C52 C60 123.0(7) . . ?
C53 C52 C60 119.2(7) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.0(7) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C55 119.8(6) . . ?
C53 C54 C49 119.5(7) . . ?
C53 C54 C55 120.7(7) . . ?
N2 C55 C54 112.9(6) . . ?
N2 C55 H55A 109.0 . . ?
N2 C55 H55B 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C50 C56 C57 111.9(7) . . ?
C50 C56 C58 110.3(7) . . ?
C50 C56 C59 111.1(7) . . ?
C58 C56 C57 105.8(7) . . ?
C59 C56 C57 108.1(8) . . ?
C59 C56 C58 109.4(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C61 111.4(7) . . ?
C62 C60 C52 109.8(8) . . ?
C62 C60 C61 108.7(8) . . ?
C62 C60 C63 109.8(9) . . ?
C63 C60 C52 108.1(7) . . ?
C63 C60 C61 109.1(8) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C64 H64 106.3 . . ?
N2 C64 C65 107.4(6) . . ?
N2 C64 C66 117.1(6) . . ?
C65 C64 H64 106.3 . . ?
C65 C64 C66 112.8(6) . . ?
C66 C64 H64 106.3 . . ?
O7 C65 C64 116.0(7) . . ?
O8 C65 O7 125.5(7) . . ?
O8 C65 C64 118.2(6) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O10 C67 C68 119.6(7) . . ?
O10 C67 C72 119.9(7) . . ?
C72 C67 C68 120.4(7) . . ?
C67 C68 C69 115.9(7) . . ?
C67 C68 C74 122.5(7) . . ?
C69 C68 C74 121.6(7) . . ?
C68 C69 H69 117.6 . . ?
C70 C69 C68 124.8(8) . . ?
C70 C69 H69 117.6 . . ?
C69 C70 C71 117.1(7) . . ?
C69 C70 C78 120.9(8) . . ?
C71 C70 C78 121.9(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(8) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C73 118.0(7) . . ?
C71 C72 C67 121.3(7) . . ?
C71 C72 C73 120.7(7) . . ?
N3 C73 C72 112.4(6) . . ?
N3 C73 H73A 109.1 . . ?
N3 C73 H73B 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C68 110.8(7) . . ?
C76 C74 C68 108.8(7) . . ?
C76 C74 C75 110.1(7) . . ?
C77 C74 C68 111.9(7) . . ?
C77 C74 C75 106.8(7) . . ?
C77 C74 C76 108.4(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C70 111.7(8) . . ?
C79 C78 C80 107.3(8) . . ?
C80 C78 C70 108.9(7) . . ?
C81 C78 C70 109.1(7) . . ?
C81 C78 C79 110.0(8) . . ?
C81 C78 C80 109.8(8) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O9 C82 C83 119.8(6) . . ?
O9 C82 C87 119.7(6) . . ?
C87 C82 C83 120.5(7) . . ?
C82 C83 C89 119.9(6) . . ?
C84 C83 C82 117.6(7) . . ?
C84 C83 C89 122.5(6) . . ?
C83 C84 H84 118.5 . . ?
C83 C84 C85 123.0(7) . . ?
C85 C84 H84 118.5 . . ?
C84 C85 C93 121.8(6) . . ?
C86 C85 C84 117.9(7) . . ?
C86 C85 C93 120.3(7) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.8(7) . . ?
C87 C86 H86 119.6 . . ?
C82 C87 C86 120.2(6) . . ?
C82 C87 C88 120.2(7) . . ?
C86 C87 C88 119.4(7) . . ?
N3 C88 H88A 109.0 . . ?
N3 C88 H88B 109.0 . . ?
C87 C88 N3 113.0(5) . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C83 C89 C90 110.9(6) . . ?
C83 C89 C91 108.8(6) . . ?
C90 C89 C91 106.0(6) . . ?
C92 C89 C83 111.0(6) . . ?
C92 C89 C90 109.8(7) . . ?
C92 C89 C91 110.2(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C93 C95 107.7(7) . . ?
C94 C93 C85 112.9(7) . . ?
C94 C93 C95 106.9(9) . . ?
C94 C93 C96 110.9(8) . . ?
C96 C93 C85 110.1(7) . . ?
C96 C93 C95 108.2(7) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N3 C97 H97 105.5 . . ?
N3 C97 C98 106.7(6) . . ?
N3 C97 C99 117.4(6) . . ?
C98 C97 H97 105.5 . . ?
C98 C97 C99 115.3(6) . . ?
C99 C97 H97 105.5 . . ?
O11 C98 C97 117.4(6) . . ?
O12 C98 O11 123.8(7) . . ?
O12 C98 C97 118.7(6) . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O13 C100 C101 121.2(7) . . ?
O13 C100 C105 119.6(7) . . ?
C105 C100 C101 119.3(7) . . ?
C100 C101 C107 119.5(7) . . ?
C102 C101 C100 117.0(8) . . ?
C102 C101 C107 123.5(7) . . ?
C101 C102 H102 117.2 . . ?
C103 C102 C101 125.5(7) . . ?
C103 C102 H102 117.2 . . ?
C102 C103 C104 116.5(7) . . ?
C102 C103 C111 124.1(7) . . ?
C104 C103 C111 119.4(8) . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.5(8) . . ?
C105 C104 H104 119.3 . . ?
C100 C105 C104 119.9(7) . . ?
C100 C105 C106 118.7(6) . . ?
C104 C105 C106 121.1(7) . . ?
N4 C106 H10D 109.2 . . ?
N4 C106 H10E 109.2 . . ?
C105 C106 N4 112.0(7) . . ?
C105 C106 H10D 109.2 . . ?
C105 C106 H10E 109.2 . . ?
H10D C106 H10E 107.9 . . ?
C101 C107 C108 111.1(7) . . ?
C101 C107 C110 111.8(8) . . ?
C109 C107 C101 110.3(8) . . ?
C109 C107 C108 109.1(7) . . ?
C109 C107 C110 106.6(8) . . ?
C110 C107 C108 107.8(8) . . ?
C107 C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10I C109 H10J 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
C107 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 C103 109.0(7) . . ?
C113 C111 C103 110.1(7) . . ?
C113 C111 C112 105.3(9) . . ?
C114 C111 C103 112.8(8) . . ?
C114 C111 C112 107.2(10) . . ?
C114 C111 C113 112.1(8) . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C111 C113 H11J 109.5 . . ?
C111 C113 H11K 109.5 . . ?
C111 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
C111 C114 H11M 109.5 . . ?
C111 C114 H11N 109.5 . . ?
C111 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
O14 C115 C116 119.5(6) . . ?
O14 C115 C120 118.3(7) . . ?
C116 C115 C120 122.2(7) . . ?
C115 C116 C117 116.8(7) . . ?
C115 C116 C122 121.4(7) . . ?
C117 C116 C122 121.8(7) . . ?
C116 C117 H117 118.2 . . ?
C118 C117 C116 123.6(8) . . ?
C118 C117 H117 118.2 . . ?
C117 C118 C119 117.1(7) . . ?
C117 C118 C126 121.0(8) . . ?
C119 C118 C126 121.9(8) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 C118 121.2(7) . . ?
C120 C119 H119 119.4 . . ?
C115 C120 C121 120.5(7) . . ?
C119 C120 C115 118.8(7) . . ?
C119 C120 C121 120.6(6) . . ?
N4 C121 H12A 108.5 . . ?
N4 C121 H12B 108.5 . . ?
C120 C121 N4 115.0(6) . . ?
C120 C121 H12A 108.5 . . ?
C120 C121 H12B 108.5 . . ?
H12A C121 H12B 107.5 . . ?
C116 C122 C123 112.3(7) . . ?
C116 C122 C124 108.6(6) . . ?
C116 C122 C125 111.8(7) . . ?
C123 C122 C124 106.4(8) . . ?
C125 C122 C123 107.9(6) . . ?
C125 C122 C124 109.7(7) . . ?
C122 C123 H12C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12F C124 H12G 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
C122 C125 H12J 109.5 . . ?
C122 C125 H12K 109.5 . . ?
H12I C125 H12J 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C118 C126 C129 105.4(10) . . ?
C127 C126 C118 116.0(9) . . ?
C127 C126 C128 116.2(12) . . ?
C127 C126 C129 103.4(13) . . ?
C128 C126 C118 115.7(12) . . ?
C128 C126 C129 96.3(13) . . ?
C126 C127 H12L 109.5 . . ?
C126 C127 H12M 109.5 . . ?
C126 C127 H12N 109.5 . . ?
H12L C127 H12M 109.5 . . ?
H12L C127 H12N 109.5 . . ?
H12M C127 H12N 109.5 . . ?
C126 C128 H12O 109.5 . . ?
C126 C128 H12P 109.5 . . ?
C126 C128 H12Q 109.5 . . ?
H12O C128 H12P 109.5 . . ?
H12O C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C126 C129 H12R 109.5 . . ?
C126 C129 H12S 109.5 . . ?
C126 C129 H12T 109.5 . . ?
H12R C129 H12S 109.5 . . ?
H12R C129 H12T 109.5 . . ?
H12S C129 H12T 109.5 . . ?
N4 C130 H130 105.7 . . ?
N4 C130 C131 108.0(5) . . ?
N4 C130 C132 116.5(6) . . ?
C131 C130 H130 105.7 . . ?
C131 C130 C132 114.3(6) . . ?
C132 C130 H130 105.7 . . ?
O15 C131 C130 116.0(7) . . ?
O16 C131 O15 126.4(7) . . ?
O16 C131 C130 117.4(6) . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
O17 C133 C134 119.2(8) . . ?
O17 C133 C138 119.8(7) . . ?
C138 C133 C134 121.1(7) . . ?
C133 C134 C140 121.4(8) . . ?
C135 C134 C133 115.6(9) . . ?
C135 C134 C140 123.0(8) . . ?
C134 C135 H135 116.7 . . ?
C136 C135 C134 126.6(9) . . ?
C136 C135 H135 116.7 . . ?
C135 C136 C137 116.0(9) . . ?
C135 C136 C144 121.4(10) . . ?
C137 C136 C144 122.5(10) . . ?
C136 C137 H137 119.3 . . ?
C138 C137 C136 121.5(9) . . ?
C138 C137 H137 119.3 . . ?
C133 C138 C137 119.2(8) . . ?
C133 C138 C139 119.6(7) . . ?
C137 C138 C139 120.9(8) . . ?
N5 C139 H13G 109.2 . . ?
N5 C139 H13H 109.2 . . ?
C138 C139 N5 112.0(7) . . ?
C138 C139 H13G 109.2 . . ?
C138 C139 H13H 109.2 . . ?
H13G C139 H13H 107.9 . . ?
C134 C140 C141 112.7(9) . . ?
C134 C140 C142 108.9(9) . . ?
C134 C140 C143 112.9(9) . . ?
C141 C140 C142 109.9(10) . . ?
C141 C140 C143 104.8(9) . . ?
C143 C140 C142 107.3(9) . . ?
C140 C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
C140 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C140 C142 H14G 109.5 . . ?
C140 C142 H14H 109.5 . . ?
C140 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C140 C143 H14J 109.5 . . ?
C140 C143 H14K 109.5 . . ?
C140 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C136 C144 C146 110.7(10) . . ?
C136 C144 C147 105.5(10) . . ?
C145 C144 C136 112.6(10) . . ?
C145 C144 C146 106.0(11) . . ?
C145 C144 C147 113.4(11) . . ?
C146 C144 C147 108.6(10) . . ?
C144 C145 H14M 109.5 . . ?
C144 C145 H14N 109.5 . . ?
C144 C145 H14O 109.5 . . ?
H14M C145 H14N 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
C144 C146 H14P 109.5 . . ?
C144 C146 H14Q 109.5 . . ?
C144 C146 H14R 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
H14P C146 H14R 109.5 . . ?
H14Q C146 H14R 109.5 . . ?
C144 C147 H14S 109.5 . . ?
C144 C147 H14T 109.5 . . ?
C144 C147 H14U 109.5 . . ?
H14S C147 H14T 109.5 . . ?
H14S C147 H14U 109.5 . . ?
H14T C147 H14U 109.5 . . ?
O18 C148 C149 118.6(8) . . ?
O18 C148 C153 120.0(7) . . ?
C153 C148 C149 121.3(8) . . ?
C148 C149 C155 122.4(8) . . ?
C150 C149 C148 116.2(9) . . ?
C150 C149 C155 121.4(8) . . ?
C149 C150 H150 118.6 . . ?
C149 C150 C151 122.7(9) . . ?
C151 C150 H150 118.6 . . ?
C150 C151 C159 116.8(11) . . ?
C152 C151 C150 117.2(9) . . ?
C152 C151 C159 125.6(12) . . ?
C151 C152 H152 118.6 . . ?
C151 C152 C153 122.8(10) . . ?
C153 C152 H152 118.6 . . ?
C148 C153 C154 119.1(7) . . ?
C152 C153 C148 119.5(8) . . ?
C152 C153 C154 121.3(8) . . ?
N5 C154 C153 113.6(6) . . ?
N5 C154 H15D 108.8 . . ?
N5 C154 H15E 108.8 . . ?
C153 C154 H15D 108.8 . . ?
C153 C154 H15E 108.8 . . ?
H15D C154 H15E 107.7 . . ?
C149 C155 C156 113.6(9) . . ?
C149 C155 C157 109.8(8) . . ?
C149 C155 C158 112.2(7) . . ?
C156 C155 C157 106.5(7) . . ?
C156 C155 C158 105.8(8) . . ?
C157 C155 C158 108.6(8) . . ?
C155 C156 H15F 109.5 . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
H15F C156 H15G 109.5 . . ?
H15F C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C155 C157 H15I 109.5 . . ?
C155 C157 H15J 109.5 . . ?
C155 C157 H15K 109.5 . . ?
H15I C157 H15J 109.5 . . ?
H15I C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
C155 C158 H15L 109.5 . . ?
C155 C158 H15M 109.5 . . ?
C155 C158 H15N 109.5 . . ?
H15L C158 H15M 109.5 . . ?
H15L C158 H15N 109.5 . . ?
H15M C158 H15N 109.5 . . ?
C151 C159 C160 107.6(15) . . ?
C161 C159 C151 111.8(11) . . ?
C161 C159 C160 102.7(12) . . ?
C162 C159 C151 114.6(12) . . ?
C162 C159 C160 93.9(19) . . ?
C162 C159 C161 122.5(17) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C159 C161 H16D 109.5 . . ?
C159 C161 H16E 109.5 . . ?
C159 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C159 C162 H16G 109.5 . . ?
C159 C162 H16H 109.5 . . ?
C159 C162 H16I 109.5 . . ?
H16G C162 H16H 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
N5 C163 H163 106.3 . . ?
N5 C163 C164 106.9(6) . . ?
N5 C163 C165 117.8(7) . . ?
C164 C163 H163 106.3 . . ?
C164 C163 C165 112.5(6) . . ?
C165 C163 H163 106.3 . . ?
O19 C164 C163 116.3(6) . . ?
O20 C164 O19 122.7(7) . . ?
O20 C164 C163 120.9(7) . . ?
C163 C165 H16J 109.5 . . ?
C163 C165 H16K 109.5 . . ?
C163 C165 H16L 109.5 . . ?
H16J C165 H16K 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
O21 C166 C167 119.7(7) . . ?
O21 C166 C171 120.6(7) . . ?
C171 C166 C167 119.7(8) . . ?
C166 C167 C173 120.6(8) . . ?
C168 C167 C166 116.5(8) . . ?
C168 C167 C173 122.8(8) . . ?
C167 C168 H168 117.2 . . ?
C167 C168 C169 125.5(8) . . ?
C169 C168 H168 117.2 . . ?
C168 C169 C177 123.6(7) . . ?
C170 C169 C168 115.8(8) . . ?
C170 C169 C177 120.5(8) . . ?
C169 C170 H170 118.8 . . ?
C171 C170 C169 122.4(8) . . ?
C171 C170 H170 118.8 . . ?
C166 C171 C172 119.0(7) . . ?
C170 C171 C166 119.8(7) . . ?
C170 C171 C172 121.1(8) . . ?
N6 C172 H17A 109.2 . . ?
N6 C172 H17B 109.2 . . ?
C171 C172 N6 112.1(6) . . ?
C171 C172 H17A 109.2 . . ?
C171 C172 H17B 109.2 . . ?
H17A C172 H17B 107.9 . . ?
C167 C173 C174 110.2(10) . . ?
C167 C173 C175 110.0(10) . . ?
C167 C173 C176 111.9(9) . . ?
C174 C173 C175 110.2(10) . . ?
C174 C173 C176 108.6(12) . . ?
C175 C173 C176 105.9(11) . . ?
C173 C174 H17C 109.5 . . ?
C173 C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17C C174 H17D 109.5 . . ?
H17C C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C173 C175 H17F 109.5 . . ?
C173 C175 H17G 109.5 . . ?
C173 C175 H17H 109.5 . . ?
H17F C175 H17G 109.5 . . ?
H17F C175 H17H 109.5 . . ?
H17G C175 H17H 109.5 . . ?
C173 C176 H17I 109.5 . . ?
C173 C176 H17J 109.5 . . ?
C173 C176 H17K 109.5 . . ?
H17I C176 H17J 109.5 . . ?
H17I C176 H17K 109.5 . . ?
H17J C176 H17K 109.5 . . ?
C169 C177 C179 109.2(8) . . ?
C178 C177 C169 109.8(8) . . ?
C178 C177 C179 107.6(10) . . ?
C178 C177 C180 113.0(9) . . ?
C180 C177 C169 112.7(9) . . ?
C180 C177 C179 104.2(9) . . ?
C177 C178 H17L 109.5 . . ?
C177 C178 H17M 109.5 . . ?
C177 C178 H17N 109.5 . . ?
H17L C178 H17M 109.5 . . ?
H17L C178 H17N 109.5 . . ?
H17M C178 H17N 109.5 . . ?
C177 C179 H17O 109.5 . . ?
C177 C179 H17P 109.5 . . ?
C177 C179 H17Q 109.5 . . ?
H17O C179 H17P 109.5 . . ?
H17O C179 H17Q 109.5 . . ?
H17P C179 H17Q 109.5 . . ?
C177 C180 H18A 109.5 . . ?
C177 C180 H18B 109.5 . . ?
C177 C180 H18C 109.5 . . ?
H18A C180 H18B 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
O22 C181 C182 120.1(7) . . ?
O22 C181 C186 118.7(7) . . ?
C186 C181 C182 121.2(6) . . ?
C181 C182 C188 122.3(6) . . ?
C183 C182 C181 115.8(7) . . ?
C183 C182 C188 121.8(7) . . ?
C182 C183 H183 117.6 . . ?
C182 C183 C184 124.8(7) . . ?
C184 C183 H183 117.6 . . ?
C183 C184 C192 120.0(7) . . ?
C185 C184 C183 118.0(7) . . ?
C185 C184 C192 122.0(8) . . ?
C184 C185 H185 120.3 . . ?
C184 C185 C186 119.5(7) . . ?
C186 C185 H185 120.3 . . ?
C181 C186 C185 120.7(7) . . ?
C181 C186 C187 120.6(6) . . ?
C185 C186 C187 118.6(7) . . ?
N6 C187 H18D 109.1 . . ?
N6 C187 H18E 109.1 . . ?
C186 C187 N6 112.4(6) . . ?
C186 C187 H18D 109.1 . . ?
C186 C187 H18E 109.1 . . ?
H18D C187 H18E 107.9 . . ?
C182 C188 C190 108.1(6) . . ?
C182 C188 C191 111.1(7) . . ?
C189 C188 C182 113.6(6) . . ?
C189 C188 C190 105.3(7) . . ?
C189 C188 C191 108.8(7) . . ?
C191 C188 C190 109.7(6) . . ?
C188 C189 H18F 109.5 . . ?
C188 C189 H18G 109.5 . . ?
C188 C189 H18H 109.5 . . ?
H18F C189 H18G 109.5 . . ?
H18F C189 H18H 109.5 . . ?
H18G C189 H18H 109.5 . . ?
C188 C190 H19A 109.5 . . ?
C188 C190 H19B 109.5 . . ?
C188 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C188 C191 H19D 109.5 . . ?
C188 C191 H19E 109.5 . . ?
C188 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C184 C192 C193 109.6(6) . . ?
C184 C192 C194 107.8(6) . . ?
C194 C192 C193 108.9(7) . . ?
C195 C192 C184 113.7(7) . . ?
C195 C192 C193 108.4(7) . . ?
C195 C192 C194 108.4(7) . . ?
C192 C193 H19G 109.5 . . ?
C192 C193 H19H 109.5 . . ?
C192 C193 H19I 109.5 . . ?
H19G C193 H19H 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C192 C194 H19J 109.5 . . ?
C192 C194 H19K 109.5 . . ?
C192 C194 H19L 109.5 . . ?
H19J C194 H19K 109.5 . . ?
H19J C194 H19L 109.5 . . ?
H19K C194 H19L 109.5 . . ?
C192 C195 H19M 109.5 . . ?
C192 C195 H19N 109.5 . . ?
C192 C195 H19O 109.5 . . ?
H19M C195 H19N 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
N6 C196 H196 105.8 . . ?
N6 C196 C197 106.8(6) . . ?
N6 C196 C198 117.6(6) . . ?
C197 C196 H196 105.8 . . ?
C197 C196 C198 114.2(6) . . ?
C198 C196 H196 105.8 . . ?
O23 C197 C196 117.2(7) . . ?
O24 C197 O23 124.6(7) . . ?
O24 C197 C196 118.1(7) . . ?
C196 C198 H19P 109.5 . . ?
C196 C198 H19Q 109.5 . . ?
C196 C198 H19R 109.5 . . ?
H19P C198 H19Q 109.5 . . ?
H19P C198 H19R 109.5 . . ?
H19Q C198 H19R 109.5 . . ?
H19S C199 H19T 109.5 . . ?
H19S C199 H19U 109.5 . . ?
H19T C199 H19U 109.5 . . ?
C200 C199 H19S 109.5 . . ?
C200 C199 H19T 109.5 . . ?
C200 C199 H19U 109.5 . . ?
C201 C200 C199 123.2(12) . . ?
C201 C200 C205 120.0 . . ?
C205 C200 C199 116.8(12) . . ?
C200 C201 H201 120.0 . . ?
C202 C201 C200 120.0 . . ?
C202 C201 H201 120.0 . . ?
C201 C202 H202 120.0 . . ?
C201 C202 C203 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C200 C205 H205 120.0 . . ?
C204 C205 C200 120.0 . . ?
C204 C205 H205 120.0 . . ?
H20A C206 H20B 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20A C206 H20D 141.1 . . ?
H20A C206 H20E 56.3 . . ?
H20A C206 H20F 56.3 . . ?
H20B C206 H20C 109.5 . . ?
H20B C206 H20D 56.3 . . ?
H20B C206 H20E 141.1 . . ?
H20B C206 H20F 56.3 . . ?
H20C C206 H20D 56.3 . . ?
H20C C206 H20E 56.3 . . ?
H20C C206 H20F 141.1 . . ?
H20D C206 H20E 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C207 C206 H20A 109.5 . . ?
C207 C206 H20B 109.5 . . ?
C207 C206 H20C 109.5 . . ?
C207 C206 H20D 109.5 . . ?
C207 C206 H20E 109.5 . . ?
C207 C206 H20F 109.5 . . ?
C208 C207 C206 132(2) . . ?
C208 C207 C212 117(2) . . ?
C212 C207 C206 111(2) . . ?
C207 C208 H208 119.6 . . ?
C209 C208 C207 121(2) . . ?
C209 C208 H208 119.6 . . ?
C208 C209 H209 118.7 . . ?
C210 C209 C208 123(3) . . ?
C210 C209 H209 118.7 . . ?
C209 C210 H210 119.4 . . ?
C209 C210 C211 121(2) . . ?
C211 C210 H210 119.4 . . ?
C210 C211 H211 119.5 . . ?
C210 C211 C212 121.1(15) . . ?
C212 C211 H211 119.5 . . ?
C207 C212 H212 121.6 . . ?
C211 C212 C207 116.9(17) . . ?
C211 C212 H212 121.6 . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C214 C213 H21A 109.5 . . ?
C214 C213 H21B 109.5 . . ?
C214 C213 H21C 109.5 . . ?
C215 C214 C213 139.7(17) . . ?
C215 C214 C219 120.0 . . ?
C219 C214 C213 100.2(17) . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 H216 120.0 . . ?
C215 C216 C217 120.0 . . ?
C217 C216 H216 120.0 . . ?
C216 C217 H217 120.0 . . ?
C218 C217 C216 120.0 . . ?
C218 C217 H217 120.0 . . ?
C217 C218 H218 120.0 . . ?
C217 C218 C219 120.0 . . ?
C219 C218 H218 120.0 . . ?
C214 C219 H219 120.0 . . ?
C218 C219 C214 120.0 . . ?
C218 C219 H219 120.0 . . ?
H22F C221 H22G 109.5 . . ?
H22F C221 H22H 109.5 . . ?
H22G C221 H22H 109.5 . . ?
C222 C221 H22F 109.5 . . ?
C222 C221 H22G 109.5 . . ?
C222 C221 H22H 109.5 . . ?
C223 C222 C221 118.8(8) . . ?
C223 C222 C227 120.0 . . ?
C227 C222 C221 121.2(8) . . ?
C222 C223 H223 120.0 . . ?
C222 C223 C224 120.0 . . ?
C224 C223 H223 120.0 . . ?
C223 C224 H224 120.0 . . ?
C225 C224 C223 120.0 . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 120.0 . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 H226 120.0 . . ?
C225 C226 C227 120.0 . . ?
C227 C226 H226 120.0 . . ?
C222 C227 H227 120.0 . . ?
C226 C227 C222 120.0 . . ?
C226 C227 H227 120.0 . . ?
C229 C228 H22C 109.5 . . ?
C229 C228 H22D 109.5 . . ?
C229 C228 H22E 109.5 . . ?
H22C C228 H22D 109.5 . . ?
H22C C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C236 C235 C240 120.0 . . ?
C236 C235 C241 123.6(8) . . ?
C240 C235 C241 116.4(8) . . ?
C235 C236 H236 120.0 . . ?
C235 C236 C237 120.0 . . ?
C237 C236 H236 120.0 . . ?
C236 C237 H237 120.0 . . ?
C236 C237 C238 120.0 . . ?
C238 C237 H237 120.0 . . ?
C237 C238 H238 120.0 . . ?
C239 C238 C237 120.0 . . ?
C239 C238 H238 120.0 . . ?
C238 C239 H239 120.0 . . ?
C238 C239 C240 120.0 . . ?
C240 C239 H239 120.0 . . ?
C235 C240 H240 120.0 . . ?
C239 C240 C235 120.0 . . ?
C239 C240 H240 120.0 . . ?
H24G C242 H24H 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C243 C242 H24G 109.5 . . ?
C243 C242 H24H 109.5 . . ?
C243 C242 H24I 109.5 . . ?
N7 C243 C242 177(2) . . ?
C235 C241 H24D 109.5 . . ?
C235 C241 H24E 109.5 . . ?
C235 C241 H24F 109.5 . . ?
H24D C241 H24E 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 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
C229 C230 C231 C232 0.0 . . . . ?
C230 C229 C234 C233 0.0 . . . . ?
C230 C231 C232 C233 0.0 . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C229 0.0 . . . . ?
C234 C229 C230 C231 0.0 . . . . ?
Al1 N1 C7 C6 -60.3(8) . . . . ?
Al1 N1 C22 C21 -57.9(6) . . . . ?
Al1 N1 C31 C32 -31.8(6) . . . . ?
Al1 N1 C31 C33 -160.3(5) . . . . ?
Al1 O1 C1 C2 150.3(6) . . . . ?
Al1 O1 C1 C6 -30.6(11) . . . . ?
Al1 O2 C16 C17 149.4(5) . . . . ?
Al1 O2 C16 C21 -31.6(9) . . . . ?
Al1 O3 C32 O4 179.7(5) . . . . ?
Al1 O3 C32 C31 -2.7(8) . . . . ?
Al1 O12 C98 O11 18.0(11) . . . . ?
Al1 O12 C98 C97 -159.1(5) . . . . ?
Al2 N2 C40 C39 -61.9(7) . . . . ?
Al2 N2 C55 C54 -62.6(7) . . . . ?
Al2 N2 C64 C65 -32.0(6) . . . . ?
Al2 N2 C64 C66 -160.1(5) . . . . ?
Al2 O4 C32 O3 29.9(11) . . . . ?
Al2 O4 C32 C31 -147.7(6) . . . . ?
Al2 O5 C34 C35 143.8(6) . . . . ?
Al2 O5 C34 C39 -34.7(11) . . . . ?
Al2 O6 C49 C50 143.7(6) . . . . ?
Al2 O6 C49 C54 -36.5(10) . . . . ?
Al2 O7 C65 O8 -174.2(5) . . . . ?
Al2 O7 C65 C64 0.3(8) . . . . ?
Al3 N3 C73 C72 -61.0(7) . . . . ?
Al3 N3 C88 C87 -58.0(7) . . . . ?
Al3 N3 C97 C98 -30.4(6) . . . . ?
Al3 N3 C97 C99 -161.6(5) . . . . ?
Al3 O8 C65 O7 14.3(12) . . . . ?
Al3 O8 C65 C64 -160.1(5) . . . . ?
Al3 O9 C82 C83 144.7(5) . . . . ?
Al3 O9 C82 C87 -38.1(9) . . . . ?
Al3 O10 C67 C68 141.4(6) . . . . ?
Al3 O10 C67 C72 -39.6(10) . . . . ?
Al3 O11 C98 O12 176.0(5) . . . . ?
Al3 O11 C98 C97 -6.9(8) . . . . ?
Al4 N4 C106 C105 -62.7(7) . . . . ?
Al4 N4 C121 C120 -59.0(7) . . . . ?
Al4 N4 C130 C131 -29.9(6) . . . . ?
Al4 N4 C130 C132 -160.2(5) . . . . ?
Al4 O13 C100 C101 139.4(7) . . . . ?
Al4 O13 C100 C105 -41.2(11) . . . . ?
Al4 O14 C115 C116 145.0(6) . . . . ?
Al4 O14 C115 C120 -37.9(10) . . . . ?
Al4 O15 C131 O16 -174.4(6) . . . . ?
Al4 O15 C131 C130 2.2(8) . . . . ?
Al4 O24 C197 O23 20.7(13) . . . . ?
Al4 O24 C197 C196 -155.4(6) . . . . ?
Al5 N5 C139 C138 -60.5(7) . . . . ?
Al5 N5 C154 C153 -58.1(7) . . . . ?
Al5 N5 C163 C164 -33.0(6) . . . . ?
Al5 N5 C163 C165 -160.8(6) . . . . ?
Al5 O16 C131 O15 14.1(13) . . . . ?
Al5 O16 C131 C130 -162.4(5) . . . . ?
Al5 O17 C133 C134 148.6(6) . . . . ?
Al5 O17 C133 C138 -31.2(11) . . . . ?
Al5 O18 C148 C149 144.7(6) . . . . ?
Al5 O18 C148 C153 -38.3(10) . . . . ?
Al5 O19 C164 O20 176.9(5) . . . . ?
Al5 O19 C164 C163 -6.2(8) . . . . ?
Al6 N6 C172 C171 -57.4(8) . . . . ?
Al6 N6 C187 C186 -59.2(6) . . . . ?
Al6 N6 C196 C197 -30.0(6) . . . . ?
Al6 N6 C196 C198 -159.8(5) . . . . ?
Al6 O20 C164 O19 17.9(12) . . . . ?
Al6 O20 C164 C163 -158.9(6) . . . . ?
Al6 O21 C166 C167 147.8(7) . . . . ?
Al6 O21 C166 C171 -33.3(12) . . . . ?
Al6 O22 C181 C182 139.5(6) . . . . ?
Al6 O22 C181 C186 -43.3(9) . . . . ?
Al6 O23 C197 O24 178.7(5) . . . . ?
Al6 O23 C197 C196 -5.1(9) . . . . ?
N1 Al1 O1 C1 16.5(7) . . . . ?
N1 Al1 O2 C16 18.8(6) . . . . ?
N1 Al1 O3 C32 -14.0(5) . . . . ?
N1 Al1 O12 C98 7(3) . . . . ?
N1 C31 C32 O3 25.3(8) . . . . ?
N1 C31 C32 O4 -157.0(6) . . . . ?
N2 Al2 O4 C32 -8(3) . . . . ?
N2 Al2 O5 C34 17.2(7) . . . . ?
N2 Al2 O6 C49 19.1(7) . . . . ?
N2 Al2 O7 C65 -16.3(5) . . . . ?
N2 C64 C65 O7 23.8(8) . . . . ?
N2 C64 C65 O8 -161.2(6) . . . . ?
N3 Al3 O8 C65 17(3) . . . . ?
N3 Al3 O9 C82 23.1(6) . . . . ?
N3 Al3 O10 C67 24.4(7) . . . . ?
N3 Al3 O11 C98 -10.2(5) . . . . ?
N3 C97 C98 O11 27.1(8) . . . . ?
N3 C97 C98 O12 -155.7(6) . . . . ?
N4 Al4 O13 C100 23.2(7) . . . . ?
N4 Al4 O14 C115 19.3(7) . . . . ?
N4 Al4 O15 C131 -16.9(5) . . . . ?
N4 Al4 O24 C197 -13(4) . . . . ?
N4 C130 C131 O15 21.4(8) . . . . ?
N4 C130 C131 O16 -161.7(6) . . . . ?
N5 Al5 O16 C131 8(4) . . . . ?
N5 Al5 O17 C133 17.3(7) . . . . ?
N5 Al5 O18 C148 24.2(6) . . . . ?
N5 Al5 O19 C164 -11.7(5) . . . . ?
N5 C163 C164 O19 28.2(8) . . . . ?
N5 C163 C164 O20 -154.8(6) . . . . ?
N6 Al6 O20 C164 14(3) . . . . ?
N6 Al6 O21 C166 21.7(8) . . . . ?
N6 Al6 O22 C181 28.5(6) . . . . ?
N6 Al6 O23 C197 -11.1(6) . . . . ?
N6 C196 C197 O23 25.5(8) . . . . ?
N6 C196 C197 O24 -158.0(6) . . . . ?
O1 Al1 N1 C7 28.3(5) . . . . ?
O1 Al1 N1 C22 148.7(4) . . . . ?
O1 Al1 N1 C31 -92.3(4) . . . . ?
O1 Al1 O2 C16 -75.3(7) . . . . ?
O1 Al1 O3 C32 72.8(6) . . . . ?
O1 Al1 O12 C98 103.9(7) . . . . ?
O1 C1 C2 C3 -178.1(6) . . . . ?
O1 C1 C2 C8 3.7(11) . . . . ?
O1 C1 C6 C5 177.5(7) . . . . ?
O1 C1 C6 C7 -6.2(11) . . . . ?
O2 Al1 N1 C7 -95.4(5) . . . . ?
O2 Al1 N1 C22 25.0(4) . . . . ?
O2 Al1 N1 C31 144.0(4) . . . . ?
O2 Al1 O1 C1 112.0(7) . . . . ?
O2 Al1 O3 C32 -103.7(5) . . . . ?
O2 Al1 O12 C98 -132.6(7) . . . . ?
O2 C16 C17 C18 -179.2(6) . . . . ?
O2 C16 C17 C23 2.7(9) . . . . ?
O2 C16 C21 C20 179.2(6) . . . . ?
O2 C16 C21 C22 -6.3(9) . . . . ?
O3 Al1 N1 C7 147.1(5) . . . . ?
O3 Al1 N1 C22 -92.5(4) . . . . ?
O3 Al1 N1 C31 26.5(4) . . . . ?
O3 Al1 O1 C1 -64.3(7) . . . . ?
O3 Al1 O2 C16 100.9(6) . . . . ?
O3 Al1 O12 C98 -14.8(7) . . . . ?
O4 Al2 N2 C40 136(2) . . . . ?
O4 Al2 N2 C55 -103(2) . . . . ?
O4 Al2 N2 C64 15(3) . . . . ?
O4 Al2 O5 C34 -157.3(7) . . . . ?
O4 Al2 O6 C49 -165.1(6) . . . . ?
O4 Al2 O7 C65 162.5(5) . . . . ?
O5 Al2 N2 C40 30.0(5) . . . . ?
O5 Al2 N2 C55 151.2(5) . . . . ?
O5 Al2 N2 C64 -91.0(5) . . . . ?
O5 Al2 O4 C32 97.5(8) . . . . ?
O5 Al2 O6 C49 -74.0(7) . . . . ?
O5 Al2 O7 C65 70.7(5) . . . . ?
O5 C34 C35 C36 -178.1(7) . . . . ?
O5 C34 C35 C41 0.9(11) . . . . ?
O5 C34 C39 C38 177.1(7) . . . . ?
O5 C34 C39 C40 -2.1(11) . . . . ?
O6 Al2 N2 C40 -91.7(5) . . . . ?
O6 Al2 N2 C55 29.5(5) . . . . ?
O6 Al2 N2 C64 147.3(4) . . . . ?
O6 Al2 O4 C32 -140.9(7) . . . . ?
O6 Al2 O5 C34 111.3(7) . . . . ?
O6 Al2 O7 C65 -104.9(5) . . . . ?
O6 C49 C50 C51 176.2(7) . . . . ?
O6 C49 C50 C56 -2.2(11) . . . . ?
O6 C49 C54 C53 -177.6(7) . . . . ?
O6 C49 C54 C55 -1.3(10) . . . . ?
O7 Al2 N2 C40 148.1(5) . . . . ?
O7 Al2 N2 C55 -90.7(5) . . . . ?
O7 Al2 N2 C64 27.1(4) . . . . ?
O7 Al2 O4 C32 -20.5(8) . . . . ?
O7 Al2 O5 C34 -64.2(7) . . . . ?
O7 Al2 O6 C49 101.4(7) . . . . ?
O8 Al3 N3 C73 129(3) . . . . ?
O8 Al3 N3 C88 -110(3) . . . . ?
O8 Al3 N3 C97 7(3) . . . . ?
O8 Al3 O9 C82 -160.5(6) . . . . ?
O8 Al3 O10 C67 -150.7(6) . . . . ?
O8 Al3 O11 C98 168.4(5) . . . . ?
O9 Al3 N3 C73 -96.5(5) . . . . ?
O9 Al3 N3 C88 24.2(4) . . . . ?
O9 Al3 N3 C97 141.7(4) . . . . ?
O9 Al3 O8 C65 -117.7(8) . . . . ?
O9 Al3 O10 C67 118.7(6) . . . . ?
O9 Al3 O11 C98 -99.7(5) . . . . ?
O9 C82 C83 C84 177.2(6) . . . . ?
O9 C82 C83 C89 -2.3(10) . . . . ?
O9 C82 C87 C86 -177.9(6) . . . . ?
O9 C82 C87 C88 -3.0(10) . . . . ?
O10 Al3 N3 C73 25.4(5) . . . . ?
O10 Al3 N3 C88 146.1(4) . . . . ?
O10 Al3 N3 C97 -96.4(4) . . . . ?
O10 Al3 O8 C65 120.5(8) . . . . ?
O10 Al3 O9 C82 -70.0(7) . . . . ?
O10 Al3 O11 C98 76.6(6) . . . . ?
O10 C67 C68 C69 -176.5(6) . . . . ?
O10 C67 C68 C74 1.1(10) . . . . ?
O10 C67 C72 C71 176.2(6) . . . . ?
O10 C67 C72 C73 -2.9(10) . . . . ?
O11 Al3 N3 C73 145.2(5) . . . . ?
O11 Al3 N3 C88 -94.1(4) . . . . ?
O11 Al3 N3 C97 23.4(4) . . . . ?
O11 Al3 O8 C65 0.8(8) . . . . ?
O11 Al3 O9 C82 106.2(6) . . . . ?
O11 Al3 O10 C67 -57.5(7) . . . . ?
O12 Al1 N1 C7 125(3) . . . . ?
O12 Al1 N1 C22 -114(3) . . . . ?
O12 Al1 N1 C31 5(3) . . . . ?
O12 Al1 O1 C1 -158.8(6) . . . . ?
O12 Al1 O2 C16 -164.3(6) . . . . ?
O12 Al1 O3 C32 164.2(5) . . . . ?
O13 Al4 N4 C106 27.5(5) . . . . ?
O13 Al4 N4 C121 149.6(5) . . . . ?
O13 Al4 N4 C130 -91.9(4) . . . . ?
O13 Al4 O14 C115 -74.2(7) . . . . ?
O13 Al4 O15 C131 70.7(6) . . . . ?
O13 Al4 O24 C197 103.6(8) . . . . ?
O13 C100 C101 C102 -175.4(7) . . . . ?
O13 C100 C101 C107 2.1(12) . . . . ?
O13 C100 C105 C104 174.6(7) . . . . ?
O13 C100 C105 C106 -0.2(12) . . . . ?
O14 Al4 N4 C106 -94.6(5) . . . . ?
O14 Al4 N4 C121 27.6(5) . . . . ?
O14 Al4 N4 C130 146.0(4) . . . . ?
O14 Al4 O13 C100 117.5(7) . . . . ?
O14 Al4 O15 C131 -105.9(5) . . . . ?
O14 Al4 O24 C197 -134.4(8) . . . . ?
O14 C115 C116 C117 171.7(7) . . . . ?
O14 C115 C116 C122 -5.3(11) . . . . ?
O14 C115 C120 C119 -173.7(7) . . . . ?
O14 C115 C120 C121 2.3(10) . . . . ?
O15 Al4 N4 C106 145.4(5) . . . . ?
O15 Al4 N4 C121 -92.4(5) . . . . ?
O15 Al4 N4 C130 26.0(4) . . . . ?
O15 Al4 O13 C100 -59.0(8) . . . . ?
O15 Al4 O14 C115 102.2(7) . . . . ?
O15 Al4 O24 C197 -14.4(8) . . . . ?
O16 Al5 N5 C139 137(4) . . . . ?
O16 Al5 N5 C154 -103(4) . . . . ?
O16 Al5 N5 C163 16(4) . . . . ?
O16 Al5 O17 C133 -159.3(7) . . . . ?
O16 Al5 O18 C148 -158.8(6) . . . . ?
O16 Al5 O19 C164 167.7(5) . . . . ?
O17 Al5 N5 C139 28.0(5) . . . . ?
O17 Al5 N5 C154 148.4(5) . . . . ?
O17 Al5 N5 C163 -92.9(5) . . . . ?
O17 Al5 O16 C131 116.4(8) . . . . ?
O17 Al5 O18 C148 -70.4(7) . . . . ?
O17 Al5 O19 C164 76.0(6) . . . . ?
O17 C133 C134 C135 -178.2(8) . . . . ?
O17 C133 C134 C140 2.4(12) . . . . ?
O17 C133 C138 C137 179.3(7) . . . . ?
O17 C133 C138 C139 -6.5(11) . . . . ?
O18 Al5 N5 C139 -97.2(5) . . . . ?
O18 Al5 N5 C154 23.2(5) . . . . ?
O18 Al5 N5 C163 142.0(4) . . . . ?
O18 Al5 O16 C131 -118.6(8) . . . . ?
O18 Al5 O17 C133 112.8(7) . . . . ?
O18 Al5 O19 C164 -101.9(5) . . . . ?
O18 C148 C149 C150 179.6(8) . . . . ?
O18 C148 C149 C155 0.5(12) . . . . ?
O18 C148 C153 C152 179.8(9) . . . . ?
O18 C148 C153 C154 -3.2(11) . . . . ?
O19 Al5 N5 C139 146.4(5) . . . . ?
O19 Al5 N5 C154 -93.2(5) . . . . ?
O19 Al5 N5 C163 25.6(4) . . . . ?
O19 Al5 O16 C131 -2.1(8) . . . . ?
O19 Al5 O17 C133 -65.0(8) . . . . ?
O19 Al5 O18 C148 107.4(6) . . . . ?
O20 Al6 N6 C172 121(2) . . . . ?
O20 Al6 N6 C187 -120(2) . . . . ?
O20 Al6 N6 C196 -1(2) . . . . ?
O20 Al6 O21 C166 -151.3(7) . . . . ?
O20 Al6 O22 C181 -155.8(6) . . . . ?
O20 Al6 O23 C197 166.0(6) . . . . ?
O21 Al6 N6 C172 23.7(5) . . . . ?
O21 Al6 N6 C187 142.6(5) . . . . ?
O21 Al6 N6 C196 -98.2(4) . . . . ?
O21 Al6 O20 C164 111.2(8) . . . . ?
O21 Al6 O22 C181 -64.8(7) . . . . ?
O21 Al6 O23 C197 74.2(6) . . . . ?
O21 C166 C167 C168 -175.1(9) . . . . ?
O21 C166 C167 C173 2.9(15) . . . . ?
O21 C166 C171 C170 175.8(8) . . . . ?
O21 C166 C171 C172 -8.3(12) . . . . ?
O22 Al6 N6 C172 -97.1(5) . . . . ?
O22 Al6 N6 C187 21.8(5) . . . . ?
O22 Al6 N6 C196 141.0(4) . . . . ?
O22 Al6 O20 C164 -128.1(8) . . . . ?
O22 Al6 O21 C166 116.9(7) . . . . ?
O22 Al6 O23 C197 -100.9(6) . . . . ?
O22 C181 C182 C183 178.6(6) . . . . ?
O22 C181 C182 C188 -1.1(10) . . . . ?
O22 C181 C186 C185 -178.2(6) . . . . ?
O22 C181 C186 C187 -2.4(10) . . . . ?
O23 Al6 N6 C172 145.4(5) . . . . ?
O23 Al6 N6 C187 -95.7(4) . . . . ?
O23 Al6 N6 C196 23.5(4) . . . . ?
O23 Al6 O20 C164 -10.2(8) . . . . ?
O23 Al6 O21 C166 -58.1(8) . . . . ?
O23 Al6 O22 C181 110.4(6) . . . . ?
O24 Al4 N4 C106 144(3) . . . . ?
O24 Al4 N4 C121 -94(3) . . . . ?
O24 Al4 N4 C130 25(4) . . . . ?
O24 Al4 O13 C100 -153.0(7) . . . . ?
O24 Al4 O14 C115 -164.4(7) . . . . ?
O24 Al4 O15 C131 163.0(5) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C1 C2 C8 C9 174.1(7) . . . . ?
C1 C2 C8 C10 57.4(9) . . . . ?
C1 C2 C8 C11 -64.8(10) . . . . ?
C1 C6 C7 N1 52.8(10) . . . . ?
C2 C1 C6 C5 -3.5(12) . . . . ?
C2 C1 C6 C7 172.8(7) . . . . ?
C2 C3 C4 C5 -3.6(12) . . . . ?
C2 C3 C4 C12 180.0(7) . . . . ?
C3 C2 C8 C9 -4.0(11) . . . . ?
C3 C2 C8 C10 -120.7(8) . . . . ?
C3 C2 C8 C11 117.0(8) . . . . ?
C3 C4 C5 C6 3.0(11) . . . . ?
C3 C4 C12 C13 115.8(12) . . . . ?
C3 C4 C12 C14 -132.6(10) . . . . ?
C3 C4 C12 C15 -18.9(16) . . . . ?
C4 C5 C6 C1 0.4(12) . . . . ?
C4 C5 C6 C7 -175.9(7) . . . . ?
C5 C4 C12 C13 -60.6(13) . . . . ?
C5 C4 C12 C14 51.0(11) . . . . ?
C5 C4 C12 C15 164.7(13) . . . . ?
C5 C6 C7 N1 -130.8(7) . . . . ?
C6 C1 C2 C3 2.9(11) . . . . ?
C6 C1 C2 C8 -175.4(7) . . . . ?
C7 N1 C22 C21 63.7(8) . . . . ?
C7 N1 C31 C32 -152.4(5) . . . . ?
C7 N1 C31 C33 79.1(8) . . . . ?
C8 C2 C3 C4 178.9(7) . . . . ?
C12 C4 C5 C6 179.4(7) . . . . ?
C16 C17 C18 C19 -2.2(10) . . . . ?
C16 C17 C23 C24 -61.1(9) . . . . ?
C16 C17 C23 C25 177.7(6) . . . . ?
C16 C17 C23 C26 60.6(8) . . . . ?
C16 C21 C22 N1 53.8(9) . . . . ?
C17 C16 C21 C20 -1.9(10) . . . . ?
C17 C16 C21 C22 172.6(6) . . . . ?
C17 C18 C19 C20 2.2(10) . . . . ?
C17 C18 C19 C27 179.7(6) . . . . ?
C18 C17 C23 C24 120.9(7) . . . . ?
C18 C17 C23 C25 -0.3(9) . . . . ?
C18 C17 C23 C26 -117.4(7) . . . . ?
C18 C19 C20 C21 -2.0(10) . . . . ?
C18 C19 C27 C28 165.3(7) . . . . ?
C18 C19 C27 C29 -76.0(9) . . . . ?
C18 C19 C27 C30 43.8(9) . . . . ?
C19 C20 C21 C16 1.9(10) . . . . ?
C19 C20 C21 C22 -172.8(6) . . . . ?
C20 C19 C27 C28 -17.3(10) . . . . ?
C20 C19 C27 C29 101.4(8) . . . . ?
C20 C19 C27 C30 -138.8(8) . . . . ?
C20 C21 C22 N1 -131.6(6) . . . . ?
C21 C16 C17 C18 1.9(9) . . . . ?
C21 C16 C17 C23 -176.2(6) . . . . ?
C22 N1 C7 C6 179.4(7) . . . . ?
C22 N1 C31 C32 86.2(6) . . . . ?
C22 N1 C31 C33 -42.3(8) . . . . ?
C23 C17 C18 C19 175.9(6) . . . . ?
C27 C19 C20 C21 -179.4(6) . . . . ?
C31 N1 C7 C6 57.2(8) . . . . ?
C31 N1 C22 C21 -173.9(6) . . . . ?
C33 C31 C32 O3 156.3(6) . . . . ?
C33 C31 C32 O4 -26.0(9) . . . . ?
C34 C35 C36 C37 1.1(12) . . . . ?
C34 C35 C41 C42 -63.0(9) . . . . ?
C34 C35 C41 C43 178.4(8) . . . . ?
C34 C35 C41 C44 57.7(10) . . . . ?
C34 C39 C40 N2 51.1(10) . . . . ?
C35 C34 C39 C38 -1.4(12) . . . . ?
C35 C34 C39 C40 179.5(7) . . . . ?
C35 C36 C37 C38 -1.6(12) . . . . ?
C35 C36 C37 C45 177.2(8) . . . . ?
C36 C35 C41 C42 116.0(8) . . . . ?
C36 C35 C41 C43 -2.6(11) . . . . ?
C36 C35 C41 C44 -123.3(8) . . . . ?
C36 C37 C38 C39 0.5(12) . . . . ?
C36 C37 C45 C46 -176.4(8) . . . . ?
C36 C37 C45 C47 -54.9(11) . . . . ?
C36 C37 C45 C48 63.2(10) . . . . ?
C37 C38 C39 C34 0.9(12) . . . . ?
C37 C38 C39 C40 -180.0(8) . . . . ?
C38 C37 C45 C46 2.3(12) . . . . ?
C38 C37 C45 C47 123.9(9) . . . . ?
C38 C37 C45 C48 -118.1(9) . . . . ?
C38 C39 C40 N2 -128.0(8) . . . . ?
C39 C34 C35 C36 0.4(12) . . . . ?
C39 C34 C35 C41 179.4(8) . . . . ?
C40 N2 C55 C54 58.9(8) . . . . ?
C40 N2 C64 C65 -152.2(5) . . . . ?
C40 N2 C64 C66 79.8(8) . . . . ?
C41 C35 C36 C37 -177.9(8) . . . . ?
C45 C37 C38 C39 -178.3(8) . . . . ?
C49 C50 C51 C52 1.8(12) . . . . ?
C49 C50 C56 C57 -178.9(7) . . . . ?
C49 C50 C56 C58 -61.3(10) . . . . ?
C49 C50 C56 C59 60.2(10) . . . . ?
C49 C54 C55 N2 53.4(9) . . . . ?
C50 C49 C54 C53 2.2(11) . . . . ?
C50 C49 C54 C55 178.6(7) . . . . ?
C50 C51 C52 C53 1.5(12) . . . . ?
C50 C51 C52 C60 -178.3(8) . . . . ?
C51 C50 C56 C57 2.9(11) . . . . ?
C51 C50 C56 C58 120.4(8) . . . . ?
C51 C50 C56 C59 -118.1(8) . . . . ?
C51 C52 C53 C54 -3.1(12) . . . . ?
C51 C52 C60 C61 -0.1(12) . . . . ?
C51 C52 C60 C62 -120.5(10) . . . . ?
C51 C52 C60 C63 119.7(9) . . . . ?
C52 C53 C54 C49 1.3(12) . . . . ?
C52 C53 C54 C55 -175.0(7) . . . . ?
C53 C52 C60 C61 -179.9(8) . . . . ?
C53 C52 C60 C62 59.7(11) . . . . ?
C53 C52 C60 C63 -60.1(11) . . . . ?
C53 C54 C55 N2 -130.3(7) . . . . ?
C54 C49 C50 C51 -3.7(11) . . . . ?
C54 C49 C50 C56 178.0(7) . . . . ?
C55 N2 C40 C39 178.5(6) . . . . ?
C55 N2 C64 C65 83.7(7) . . . . ?
C55 N2 C64 C66 -44.3(8) . . . . ?
C56 C50 C51 C52 -179.8(8) . . . . ?
C60 C52 C53 C54 176.7(8) . . . . ?
C64 N2 C40 C39 54.4(8) . . . . ?
C64 N2 C55 C54 -176.2(6) . . . . ?
C66 C64 C65 O7 154.4(6) . . . . ?
C66 C64 C65 O8 -30.7(9) . . . . ?
C67 C68 C69 C70 -2.0(11) . . . . ?
C67 C68 C74 C75 54.1(9) . . . . ?
C67 C68 C74 C76 -67.1(9) . . . . ?
C67 C68 C74 C77 173.1(7) . . . . ?
C67 C72 C73 N3 53.9(9) . . . . ?
C68 C67 C72 C71 -4.8(11) . . . . ?
C68 C67 C72 C73 176.1(6) . . . . ?
C68 C69 C70 C71 -0.5(11) . . . . ?
C68 C69 C70 C78 176.6(7) . . . . ?
C69 C68 C74 C75 -128.5(7) . . . . ?
C69 C68 C74 C76 110.3(8) . . . . ?
C69 C68 C74 C77 -9.4(10) . . . . ?
C69 C70 C71 C72 0.4(11) . . . . ?
C69 C70 C78 C79 169.6(7) . . . . ?
C69 C70 C78 C80 51.2(10) . . . . ?
C69 C70 C78 C81 -68.7(10) . . . . ?
C70 C71 C72 C67 2.2(11) . . . . ?
C70 C71 C72 C73 -178.7(7) . . . . ?
C71 C70 C78 C79 -13.5(11) . . . . ?
C71 C70 C78 C80 -131.8(8) . . . . ?
C71 C70 C78 C81 108.3(10) . . . . ?
C71 C72 C73 N3 -125.2(7) . . . . ?
C72 C67 C68 C69 4.5(10) . . . . ?
C72 C67 C68 C74 -177.9(7) . . . . ?
C73 N3 C88 C87 63.7(8) . . . . ?
C73 N3 C97 C98 -151.0(6) . . . . ?
C73 N3 C97 C99 77.8(8) . . . . ?
C74 C68 C69 C70 -179.6(7) . . . . ?
C78 C70 C71 C72 -176.6(7) . . . . ?
C82 C83 C84 C85 0.7(11) . . . . ?
C82 C83 C89 C90 179.6(6) . . . . ?
C82 C83 C89 C91 -64.2(8) . . . . ?
C82 C83 C89 C92 57.3(9) . . . . ?
C82 C87 C88 N3 52.7(9) . . . . ?
C83 C82 C87 C86 -0.6(11) . . . . ?
C83 C82 C87 C88 174.3(6) . . . . ?
C83 C84 C85 C86 -0.8(12) . . . . ?
C83 C84 C85 C93 179.8(7) . . . . ?
C84 C83 C89 C90 0.1(10) . . . . ?
C84 C83 C89 C91 116.3(7) . . . . ?
C84 C83 C89 C92 -122.2(7) . . . . ?
C84 C85 C86 C87 0.2(12) . . . . ?
C84 C85 C93 C94 -0.9(13) . . . . ?
C84 C85 C93 C95 -118.6(8) . . . . ?
C84 C85 C93 C96 123.6(8) . . . . ?
C85 C86 C87 C82 0.5(11) . . . . ?
C85 C86 C87 C88 -174.4(7) . . . . ?
C86 C85 C93 C94 179.8(9) . . . . ?
C86 C85 C93 C95 62.1(10) . . . . ?
C86 C85 C93 C96 -55.7(11) . . . . ?
C86 C87 C88 N3 -132.4(7) . . . . ?
C87 C82 C83 C84 0.0(10) . . . . ?
C87 C82 C83 C89 -179.5(6) . . . . ?
C88 N3 C73 C72 178.2(6) . . . . ?
C88 N3 C97 C98 86.8(7) . . . . ?
C88 N3 C97 C99 -44.4(8) . . . . ?
C89 C83 C84 C85 -179.7(7) . . . . ?
C93 C85 C86 C87 179.5(7) . . . . ?
C97 N3 C73 C72 55.7(8) . . . . ?
C97 N3 C88 C87 -172.0(6) . . . . ?
C99 C97 C98 O11 159.4(6) . . . . ?
C99 C97 C98 O12 -23.4(9) . . . . ?
C100 C101 C102 C103 -1.5(13) . . . . ?
C100 C101 C107 C108 -64.0(10) . . . . ?
C100 C101 C107 C109 57.2(10) . . . . ?
C100 C101 C107 C110 175.6(9) . . . . ?
C100 C105 C106 N4 53.4(10) . . . . ?
C101 C100 C105 C104 -6.1(13) . . . . ?
C101 C100 C105 C106 179.2(8) . . . . ?
C101 C102 C103 C104 -1.7(14) . . . . ?
C101 C102 C103 C111 177.0(8) . . . . ?
C102 C101 C107 C108 113.2(9) . . . . ?
C102 C101 C107 C109 -125.6(9) . . . . ?
C102 C101 C107 C110 -7.2(12) . . . . ?
C102 C103 C104 C105 1.0(13) . . . . ?
C102 C103 C111 C112 -124.1(10) . . . . ?
C102 C103 C111 C113 120.9(10) . . . . ?
C102 C103 C111 C114 -5.2(14) . . . . ?
C103 C104 C105 C100 2.8(13) . . . . ?
C103 C104 C105 C106 177.5(9) . . . . ?
C104 C103 C111 C112 54.5(12) . . . . ?
C104 C103 C111 C113 -60.4(12) . . . . ?
C104 C103 C111 C114 173.4(10) . . . . ?
C104 C105 C106 N4 -121.3(8) . . . . ?
C105 C100 C101 C102 5.3(12) . . . . ?
C105 C100 C101 C107 -177.3(8) . . . . ?
C106 N4 C121 C120 61.8(7) . . . . ?
C106 N4 C130 C131 -147.7(6) . . . . ?
C106 N4 C130 C132 82.1(7) . . . . ?
C107 C101 C102 C103 -178.8(9) . . . . ?
C111 C103 C104 C105 -177.7(8) . . . . ?
C115 C116 C117 C118 2.0(12) . . . . ?
C115 C116 C122 C123 -179.3(7) . . . . ?
C115 C116 C122 C124 -62.0(10) . . . . ?
C115 C116 C122 C125 59.2(10) . . . . ?
C115 C120 C121 N4 48.4(9) . . . . ?
C116 C115 C120 C119 3.3(11) . . . . ?
C116 C115 C120 C121 179.3(7) . . . . ?
C116 C117 C118 C119 3.1(13) . . . . ?
C116 C117 C118 C126 -177.9(10) . . . . ?
C117 C116 C122 C123 3.8(11) . . . . ?
C117 C116 C122 C124 121.1(8) . . . . ?
C117 C116 C122 C125 -117.7(8) . . . . ?
C117 C118 C119 C120 -5.1(12) . . . . ?
C117 C118 C126 C127 -1.3(19) . . . . ?
C117 C118 C126 C128 -142.6(14) . . . . ?
C117 C118 C126 C129 112.4(10) . . . . ?
C118 C119 C120 C115 2.1(12) . . . . ?
C118 C119 C120 C121 -173.9(7) . . . . ?
C119 C118 C126 C127 177.7(12) . . . . ?
C119 C118 C126 C128 36.4(19) . . . . ?
C119 C118 C126 C129 -68.6(13) . . . . ?
C119 C120 C121 N4 -135.7(7) . . . . ?
C120 C115 C116 C117 -5.2(11) . . . . ?
C120 C115 C116 C122 177.7(7) . . . . ?
C121 N4 C106 C105 177.1(6) . . . . ?
C121 N4 C130 C131 86.5(6) . . . . ?
C121 N4 C130 C132 -43.7(8) . . . . ?
C122 C116 C117 C118 179.0(8) . . . . ?
C126 C118 C119 C120 175.8(10) . . . . ?
C130 N4 C106 C105 51.6(8) . . . . ?
C130 N4 C121 C120 -172.4(6) . . . . ?
C132 C130 C131 O15 152.8(6) . . . . ?
C132 C130 C131 O16 -30.3(9) . . . . ?
C133 C134 C135 C136 -3.3(15) . . . . ?
C133 C134 C140 C141 56.3(11) . . . . ?
C133 C134 C140 C142 -66.0(12) . . . . ?
C133 C134 C140 C143 174.9(9) . . . . ?
C133 C138 C139 N5 53.3(9) . . . . ?
C134 C133 C138 C137 -0.5(12) . . . . ?
C134 C133 C138 C139 173.7(7) . . . . ?
C134 C135 C136 C137 3.5(16) . . . . ?
C134 C135 C136 C144 -174.9(9) . . . . ?
C135 C134 C140 C141 -123.0(10) . . . . ?
C135 C134 C140 C142 114.7(10) . . . . ?
C135 C134 C140 C143 -4.4(15) . . . . ?
C135 C136 C137 C138 -2.1(14) . . . . ?
C135 C136 C144 C145 167.6(11) . . . . ?
C135 C136 C144 C146 49.0(15) . . . . ?
C135 C136 C144 C147 -68.3(13) . . . . ?
C136 C137 C138 C133 0.8(13) . . . . ?
C136 C137 C138 C139 -173.4(8) . . . . ?
C137 C136 C144 C145 -10.7(15) . . . . ?
C137 C136 C144 C146 -129.2(12) . . . . ?
C137 C136 C144 C147 113.4(12) . . . . ?
C137 C138 C139 N5 -132.6(8) . . . . ?
C138 C133 C134 C135 1.6(12) . . . . ?
C138 C133 C134 C140 -177.7(8) . . . . ?
C139 N5 C154 C153 63.7(8) . . . . ?
C139 N5 C163 C164 -153.4(6) . . . . ?
C139 N5 C163 C165 78.8(9) . . . . ?
C140 C134 C135 C136 176.0(10) . . . . ?
C144 C136 C137 C138 176.3(9) . . . . ?
C148 C149 C150 C151 1.8(15) . . . . ?
C148 C149 C155 C156 176.0(8) . . . . ?
C148 C149 C155 C157 -64.9(10) . . . . ?
C148 C149 C155 C158 56.1(10) . . . . ?
C148 C153 C154 N5 53.3(10) . . . . ?
C149 C148 C153 C152 -3.3(13) . . . . ?
C149 C148 C153 C154 173.7(7) . . . . ?
C149 C150 C151 C152 -5.5(19) . . . . ?
C149 C150 C151 C159 -178.8(13) . . . . ?
C150 C149 C155 C156 -3.1(13) . . . . ?
C150 C149 C155 C157 116.1(10) . . . . ?
C150 C149 C155 C158 -123.0(10) . . . . ?
C150 C151 C152 C153 4.9(19) . . . . ?
C150 C151 C159 C160 55.8(16) . . . . ?
C150 C151 C159 C161 -56(2) . . . . ?
C150 C151 C159 C162 159(2) . . . . ?
C151 C152 C153 C148 -0.6(17) . . . . ?
C151 C152 C153 C154 -177.6(11) . . . . ?
C152 C151 C159 C160 -116.9(17) . . . . ?
C152 C151 C159 C161 131.0(15) . . . . ?
C152 C151 C159 C162 -14(3) . . . . ?
C152 C153 C154 N5 -129.8(9) . . . . ?
C153 C148 C149 C150 2.7(12) . . . . ?
C153 C148 C149 C155 -176.5(8) . . . . ?
C154 N5 C139 C138 178.6(6) . . . . ?
C154 N5 C163 C164 85.1(7) . . . . ?
C154 N5 C163 C165 -42.7(9) . . . . ?
C155 C149 C150 C151 -179.1(10) . . . . ?
C159 C151 C152 C153 177.5(14) . . . . ?
C163 N5 C139 C138 56.0(8) . . . . ?
C163 N5 C154 C153 -173.0(7) . . . . ?
C165 C163 C164 O19 159.1(7) . . . . ?
C165 C163 C164 O20 -23.9(10) . . . . ?
C166 C167 C168 C169 -2.2(17) . . . . ?
C166 C167 C173 C174 -66.4(13) . . . . ?
C166 C167 C173 C175 55.2(15) . . . . ?
C166 C167 C173 C176 172.6(12) . . . . ?
C166 C171 C172 N6 53.4(10) . . . . ?
C167 C166 C171 C170 -5.3(13) . . . . ?
C167 C166 C171 C172 170.7(8) . . . . ?
C167 C168 C169 C170 -2.1(16) . . . . ?
C167 C168 C169 C177 -179.5(10) . . . . ?
C168 C167 C173 C174 111.5(12) . . . . ?
C168 C167 C173 C175 -126.9(12) . . . . ?
C168 C167 C173 C176 -9.4(19) . . . . ?
C168 C169 C170 C171 2.9(14) . . . . ?
C168 C169 C177 C178 -133.9(11) . . . . ?
C168 C169 C177 C179 108.3(11) . . . . ?
C168 C169 C177 C180 -7.0(15) . . . . ?
C169 C170 C171 C166 0.8(14) . . . . ?
C169 C170 C171 C172 -175.1(8) . . . . ?
C170 C169 C177 C178 48.7(13) . . . . ?
C170 C169 C177 C179 -69.0(12) . . . . ?
C170 C169 C177 C180 175.7(10) . . . . ?
C170 C171 C172 N6 -130.6(8) . . . . ?
C171 C166 C167 C168 5.9(14) . . . . ?
C171 C166 C167 C173 -176.0(10) . . . . ?
C172 N6 C187 C186 62.5(8) . . . . ?
C172 N6 C196 C197 -152.3(6) . . . . ?
C172 N6 C196 C198 77.8(8) . . . . ?
C173 C167 C168 C169 179.7(12) . . . . ?
C177 C169 C170 C171 -179.6(9) . . . . ?
C181 C182 C183 C184 -1.6(10) . . . . ?
C181 C182 C188 C189 177.5(7) . . . . ?
C181 C182 C188 C190 61.0(9) . . . . ?
C181 C182 C188 C191 -59.5(9) . . . . ?
C181 C186 C187 N6 56.4(9) . . . . ?
C182 C181 C186 C185 -1.0(10) . . . . ?
C182 C181 C186 C187 174.9(6) . . . . ?
C182 C183 C184 C185 1.3(10) . . . . ?
C182 C183 C184 C192 -180.0(6) . . . . ?
C183 C182 C188 C189 -2.2(10) . . . . ?
C183 C182 C188 C190 -118.7(7) . . . . ?
C183 C182 C188 C191 120.9(7) . . . . ?
C183 C184 C185 C186 -0.8(10) . . . . ?
C183 C184 C192 C193 49.9(9) . . . . ?
C183 C184 C192 C194 -68.5(9) . . . . ?
C183 C184 C192 C195 171.4(7) . . . . ?
C184 C185 C186 C181 0.7(10) . . . . ?
C184 C185 C186 C187 -175.2(6) . . . . ?
C185 C184 C192 C193 -131.5(8) . . . . ?
C185 C184 C192 C194 110.2(9) . . . . ?
C185 C184 C192 C195 -10.0(10) . . . . ?
C185 C186 C187 N6 -127.6(6) . . . . ?
C186 C181 C182 C183 1.4(10) . . . . ?
C186 C181 C182 C188 -178.3(6) . . . . ?
C187 N6 C172 C171 -176.2(7) . . . . ?
C187 N6 C196 C197 86.7(7) . . . . ?
C187 N6 C196 C198 -43.1(8) . . . . ?
C188 C182 C183 C184 178.1(7) . . . . ?
C192 C184 C185 C186 -179.5(6) . . . . ?
C196 N6 C172 C171 60.9(9) . . . . ?
C196 N6 C187 C186 -174.4(6) . . . . ?
C198 C196 C197 O23 157.3(7) . . . . ?
C198 C196 C197 O24 -26.2(9) . . . . ?
C199 C200 C201 C202 -177.9(16) . . . . ?
C199 C200 C205 C204 178.1(15) . . . . ?
C200 C201 C202 C203 0.0 . . . . ?
C201 C200 C205 C204 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C200 0.0 . . . . ?
C205 C200 C201 C202 0.0 . . . . ?
C206 C207 C208 C209 -172(2) . . . . ?
C206 C207 C212 C211 179.6(13) . . . . ?
C207 C208 C209 C210 -10(4) . . . . ?
C208 C207 C212 C211 3(2) . . . . ?
C208 C209 C210 C211 8(4) . . . . ?
C209 C210 C211 C212 0(2) . . . . ?
C210 C211 C212 C207 -5(2) . . . . ?
C212 C207 C208 C209 4(3) . . . . ?
C213 C214 C215 C216 177(2) . . . . ?
C213 C214 C219 C218 -177.7(15) . . . . ?
C214 C215 C216 C217 0.0 . . . . ?
C215 C214 C219 C218 0.0 . . . . ?
C215 C216 C217 C218 0.0 . . . . ?
C216 C217 C218 C219 0.0 . . . . ?
C217 C218 C219 C214 0.0 . . . . ?
C219 C214 C215 C216 0.0 . . . . ?
C221 C222 C223 C224 -179.6(12) . . . . ?
C221 C222 C227 C226 179.6(13) . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C222 C227 C226 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C224 C225 C226 C227 0.0 . . . . ?
C225 C226 C227 C222 0.0 . . . . ?
C227 C222 C223 C224 0.0 . . . . ?
C228 C229 C230 C231 -177.6(11) . . . . ?
C228 C229 C234 C233 177.5(11) . . . . ?
C235 C236 C237 C238 0.0 . . . . ?
C236 C235 C240 C239 0.0 . . . . ?
C236 C237 C238 C239 0.0 . . . . ?
C237 C238 C239 C240 0.0 . . . . ?
C238 C239 C240 C235 0.0 . . . . ?
C240 C235 C236 C237 0.0 . . . . ?
C241 C235 C236 C237 179.9(16) . . . . ?
C241 C235 C240 C239 -179.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 988261'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(C116.31 H161.31 Mg4 N3 O15), 2(C7 H8 O), 4.5(C7 H8), 2(C6 H15 N), C2 H3 N, 0.75(C6 H6)'
_chemical_formula_sum            'C296.64 H412.10 Mg8 N9 O32'
_chemical_formula_weight         4810.58
_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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.0110(9)
_cell_length_b                   17.0781(7)
_cell_length_c                   60.065(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.689(3)
_cell_angle_gamma                90.00
_cell_volume                     30782.9(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8896
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.0980
_cell_measurement_theta_min      3.1510
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10428
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            73011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -72.00   0.5000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  178.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   20.50   0.5000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   18.00   0.5000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -99.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega   16.00   80.00   0.5000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   34.0000   44.0000 128

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   48.00   0.5000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000   30.0000 200
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0214392000
_diffrn_orient_matrix_UB_12      -0.0147660000
_diffrn_orient_matrix_UB_13      0.0025342000
_diffrn_orient_matrix_UB_21      0.0034177000
_diffrn_orient_matrix_UB_22      0.0101771000
_diffrn_orient_matrix_UB_23      0.0113467000
_diffrn_orient_matrix_UB_31      -0.0093909000
_diffrn_orient_matrix_UB_32      0.0374140000
_diffrn_orient_matrix_UB_33      -0.0020897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                17411
_reflns_number_total             26585
_reflns_odcompleteness_completeness 97.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         26585
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.2407
_refine_ls_R_factor_gt           0.1986
_refine_ls_restrained_S_all      1.723
_refine_ls_shift/su_max          1.355
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4917
_refine_ls_wR_factor_ref         0.5174
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2. Restrained distances
 N5-C2N = N5-C4N = N5-C6N
 2.6 with sigma of 0.02
 N5-C5N
 1.54 with sigma of 0.02
 C132-C133
 1.54 with sigma of 0.02
 C133-N4
 1.2 with sigma of 0.02
 C132-N4
 2.74 with sigma of 0.02
 C125-C126
 1.54 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.01
 C2N-C4N
 3.2 with sigma of 0.02
 C4N-C3N
 1.54 with sigma of 0.02
 C2N-C1N
 1.54 with sigma of 0.02
 C3N-N5
 1.54 with sigma of 0.02
 C1N-N5
 1.54 with sigma of 0.02
 C2N-C3N
 2.75 with sigma of 0.02
 C6N-C4N
 3 with sigma of 0.02
 C111-H14
 1.939284 with sigma of 0.02
 Mg4-H14
 2.757773 with sigma of 0.02
 C138-C144 \\sim C138-C140
 with sigma of 0.02
 C125-C127 \\sim C127-C131
 with sigma of 0.02
3. Restrained atomic chiral volume
 C139
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 C125, C126, C127, C128, C129, C130, C131
 with sigma of 0.1
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.1
5. Rigid bond restraints
 O1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5, C1N, C2N, C3N, C4N, C5N, C6N
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C125, C126, C127, C128, C129, C130, C131
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N4, C132, C133
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C138, C139, C140, C141, C142, C143, C144
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.01
 C98, C99, C100, C101, C103
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.01
 C134, C135, C136
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.01
 C44, C46, C45, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
O1B \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
N5 \\sim C1N \\sim C2N \\sim C3N \\sim C4N \\sim C5N \\sim C6N: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
N4 \\sim C132 \\sim C133: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C138 \\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.08
C134 \\sim C135 \\sim C136: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
C47 \\sim C44 \\sim C45 \\sim C46: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.08
7. Others
 Sof(C100)=Sof(H100)=FVAR(1)
 Sof(C99)=Sof(H99)=FVAR(2)
 Sof(C103)=Sof(H103)=FVAR(3)
 Sof(C102)=Sof(H102)=FVAR(4)
 Sof(C101)=Sof(H101)=FVAR(5)
 Fixed Sof: C79(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C79'(0.5) H79D(0.5)
 H79E(0.5) H79F(0.5) O1A(0.5) H1A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C2A(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5)
 C7A(0.5) H7A(0.5) C138(0.75) H13D(0.75) H13E(0.75) H13F(0.75) C139(0.75)
 C140(0.75) H140(0.75) C141(0.75) H141(0.75) C142(0.75) H142(0.75) C143(0.75)
 H143(0.75) C144(0.75) H144(0.75) O1B(0.5) H1B(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) C2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5) H5B(0.5)
 C6B(0.5) H6B(0.5) C7B(0.5) H7B(0.5) C125(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 C126(0.5) C127(0.5) H127(0.5) C128(0.5) H128(0.5) C129(0.5) H129(0.5)
 C130(0.5) H130(0.5) C131(0.5) H131(0.5) N4(0.5) C132(0.5) H13G(0.5) H13H(0.5)
 H13I(0.5) C133(0.5) C134(0.75) H134(0.75) C135(0.75) H135(0.75) C136(0.75)
 H136(0.75)
8.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C22(H22A,H22B), C31(H31A,H31B), C39(H39A,H39B), C54(H54A,
 H54B), C63(H63A,H63B), C71(H71A,H71B), C86(H86A,H86B), C95(H95A,H95B),
 C97(H97A,H97B), C104(H10D,H10E), C111(H11A,H11B), C1A(H1AA,H1AB), C1B(H1BA,
 H1BB), C1N(H1NA,H1NB), C3N(H3NA,H3NB), C5N(H5NA,H5NB)
8.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C18(H18), C20(H20), C35(H35), C37(H37), C50(H50), C52(H52),
 C67(H67), C69(H69), C82(H82), C84(H84), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117),
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C140(H140), C141(H141),
 C142(H142), C143(H143), C144(H144), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C7B(H7B), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C120(H120), C121(H121), C122(H122), C123(H123), C124(H124), C134(H134),
 C135(H135), C136(H136)
8.c Fitted hexagon refined as free rotating group:
 C98(C99,C100,C101,C102,C103), C2A(C3A,C4A,C5A,C6A,C7A), C139(C140,C141,C142,
 C143,C144), C2B(C3B,C4B,C5B,C6B,C7B), C126(C127,C128,C129,C130,C131),
 C119(C120,C121,C122,C123,C124)
8.d Tetrahedral OH refined with riding coordinates:
 O13(H13), O15(H15)
8.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,
 H93B,H93C), C94(H94A,H94B,H94C), C79(H79A,H79B,H79C), C79'(H79D,H79E,H79F),
 C138(H13D,H13E,H13F), C125(H12D,H12E,H12F), C118(H11C,H11D,H11E), C2N(H2NA,
 H2NB,H2NC), C4N(H4NA,H4NB,H4NC), C6N(H6NA,H6NB,H6NC), C132(H13G,H13H,H13I)
8.f Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.06870(7) 0.18136(14) 0.12841(4) 0.0316(6) Uani 1 d . . . .
Mg2 Mg 0.18183(7) 0.44395(14) 0.12715(4) 0.0329(6) Uani 1 d . . . .
Mg3 Mg 0.25533(7) 0.14066(14) 0.13058(4) 0.0325(6) Uani 1 d . . . .
Mg4 Mg 0.16882(7) 0.25696(12) 0.15441(4) 0.0240(5) Uani 1 d . . D .
O1 O 0.03973(18) 0.1746(3) 0.09960(9) 0.0462(14) Uani 1 d . . . .
O2 O 0.04352(16) 0.1759(3) 0.15834(9) 0.0367(12) Uani 1 d . . . .
O3 O 0.13735(14) 0.1691(3) 0.13530(8) 0.0276(11) Uani 1 d . . . .
O4 O 0.19496(15) 0.0884(3) 0.13162(9) 0.0410(13) Uani 1 d . . . .
O5 O 0.19031(16) 0.4803(3) 0.09779(9) 0.0427(13) Uani 1 d . . . .
O6 O 0.19318(16) 0.4902(3) 0.15643(9) 0.0407(13) Uani 1 d . . . .
O7 O 0.14137(15) 0.3463(3) 0.13400(8) 0.0308(11) Uani 1 d . . . .
O8 O 0.07295(14) 0.3001(3) 0.12859(8) 0.0303(11) Uani 1 d . . . .
O9 O 0.27050(19) 0.0975(4) 0.10189(9) 0.0506(15) Uani 1 d . . . .
O10 O 0.27341(16) 0.1100(3) 0.16070(9) 0.0388(12) Uani 1 d . . . .
O11 O 0.22695(14) 0.2510(2) 0.13522(8) 0.0247(10) Uani 1 d . . . .
O12 O 0.23833(16) 0.3770(3) 0.12846(9) 0.0371(12) Uani 1 d . . . .
O13 O 0.19798(16) 0.1738(3) 0.17561(9) 0.0370(12) Uani 1 d . . . .
H13 H 0.2215 0.1562 0.1708 0.056 Uiso 1 calc . . R .
O14 O 0.11139(16) 0.2569(3) 0.17463(8) 0.0309(11) Uani 1 d . . D .
H14 H 0.0911(12) 0.2216(17) 0.1755(11) 0.046 Uiso 1 d . . DR .
O15 O 0.19696(15) 0.3467(3) 0.17427(8) 0.0341(11) Uani 1 d . . . .
H15 H 0.1941 0.3902 0.1687 0.051 Uiso 1 calc . . R .
N1 N 0.31366(18) 0.2179(4) 0.12766(10) 0.0334(14) Uani 1 d . . . .
N2 N 0.11440(19) 0.4947(4) 0.12576(11) 0.0354(14) Uani 1 d . . . .
N3 N 0.07765(18) 0.0529(3) 0.12688(10) 0.0315(14) Uani 1 d . . . .
C1 C 0.0478(2) 0.1248(5) 0.08319(12) 0.0390(18) Uani 1 d . . . .
C2 C 0.0516(3) 0.1495(5) 0.06071(15) 0.047(2) Uani 1 d . . . .
C3 C 0.0596(3) 0.0960(6) 0.04474(13) 0.050(2) Uani 1 d . . . .
H3 H 0.0622 0.1133 0.0301 0.060 Uiso 1 calc . . R .
C3AA C 0.0470(2) 0.0156(5) 0.11069(13) 0.0354(17) Uani 1 d . . . .
H3AA H 0.0165 0.0250 0.1153 0.043 Uiso 1 calc . . R .
H3AB H 0.0519 -0.0405 0.1109 0.043 Uiso 1 calc . . R .
C4 C 0.0642(3) 0.0160(6) 0.04894(16) 0.054(2) Uani 1 d . . . .
C5 C 0.0612(2) -0.0074(5) 0.07054(13) 0.0417(19) Uani 1 d . . . .
H5 H 0.0652 -0.0600 0.0740 0.050 Uiso 1 calc . . R .
C6 C 0.0525(2) 0.0451(5) 0.08756(14) 0.0415(19) Uani 1 d . . . .
C7 C 0.0449(4) 0.2403(6) 0.05485(16) 0.059(3) Uani 1 d . . . .
C8 C 0.0798(5) 0.2884(7) 0.0672(2) 0.091(4) Uani 1 d . . . .
H8A H 0.0716 0.2934 0.0825 0.136 Uiso 1 calc . . GR .
H8B H 0.0817 0.3395 0.0606 0.136 Uiso 1 calc . . GR .
H8C H 0.1082 0.2628 0.0663 0.136 Uiso 1 calc . . GR .
C9 C -0.0021(4) 0.2610(6) 0.06046(19) 0.074(3) Uani 1 d . . . .
H9A H -0.0222 0.2356 0.0502 0.112 Uiso 1 calc . . GR .
H9B H -0.0060 0.3167 0.0595 0.112 Uiso 1 calc . . GR .
H9C H -0.0084 0.2439 0.0753 0.112 Uiso 1 calc . . GR .
C10 C 0.0489(5) 0.2520(7) 0.02943(17) 0.091(4) Uani 1 d . . . .
H10A H 0.0798 0.2503 0.0254 0.137 Uiso 1 calc . . GR .
H10B H 0.0365 0.3018 0.0253 0.137 Uiso 1 calc . . GR .
H10C H 0.0330 0.2110 0.0218 0.137 Uiso 1 calc . . GR .
C11 C 0.0718(3) -0.0423(6) 0.02967(15) 0.061(3) Uani 1 d . . . .
C12 C 0.0881(6) -0.0027(9) 0.0090(2) 0.120(6) Uani 1 d . . . .
H12A H 0.0674 0.0375 0.0046 0.179 Uiso 1 calc . . GR .
H12B H 0.0905 -0.0405 -0.0027 0.179 Uiso 1 calc . . GR .
H12C H 0.1167 0.0203 0.0119 0.179 Uiso 1 calc . . GR .
C13 C 0.1043(5) -0.1056(9) 0.0364(2) 0.124(6) Uani 1 d . . . .
H13A H 0.1319 -0.0981 0.0287 0.186 Uiso 1 calc . . GR .
H13B H 0.0921 -0.1558 0.0325 0.186 Uiso 1 calc . . GR .
H13C H 0.1097 -0.1032 0.0522 0.186 Uiso 1 calc . . GR .
C14 C 0.0279(4) -0.0864(9) 0.0252(2) 0.111(5) Uani 1 d . . . .
H14A H 0.0192 -0.1137 0.0384 0.167 Uiso 1 calc . . GR .
H14B H 0.0320 -0.1233 0.0133 0.167 Uiso 1 calc . . GR .
H14C H 0.0051 -0.0497 0.0210 0.167 Uiso 1 calc . . GR .
C16 C 0.0150(2) 0.1198(4) 0.16360(12) 0.0299(16) Uani 1 d . . . .
C17 C -0.0277(2) 0.1364(4) 0.17272(13) 0.0358(17) Uani 1 d . . . .
C18 C -0.0558(2) 0.0739(4) 0.17836(13) 0.0353(17) Uani 1 d . . . .
H18 H -0.0834 0.0852 0.1844 0.042 Uiso 1 calc . . R .
C19 C -0.0441(2) -0.0046(4) 0.17525(13) 0.0349(17) Uani 1 d . . . .
C20 C -0.0035(2) -0.0196(4) 0.16578(12) 0.0333(16) Uani 1 d . . . .
H20 H 0.0050 -0.0713 0.1634 0.040 Uiso 1 calc . . R .
C21 C 0.0255(2) 0.0407(4) 0.15964(12) 0.0311(16) Uani 1 d . . . .
C22 C 0.0707(2) 0.0195(4) 0.15027(13) 0.0343(17) Uani 1 d . . . .
H22A H 0.0735 -0.0371 0.1497 0.041 Uiso 1 calc . . R .
H22B H 0.0939 0.0393 0.1602 0.041 Uiso 1 calc . . R .
C23 C -0.0429(3) 0.2214(6) 0.17628(17) 0.053(2) Uani 1 d . . . .
C24 C -0.0913(3) 0.2269(6) 0.1845(3) 0.089(5) Uani 1 d . . . .
H24A H -0.1108 0.2009 0.1741 0.133 Uiso 1 calc . . GR .
H24B H -0.0998 0.2810 0.1856 0.133 Uiso 1 calc . . GR .
H24C H -0.0935 0.2024 0.1988 0.133 Uiso 1 calc . . GR .
C25 C -0.0143(3) 0.2556(5) 0.19520(17) 0.054(2) Uani 1 d . . . .
H25A H -0.0203 0.2279 0.2088 0.081 Uiso 1 calc . . GR .
H25B H -0.0214 0.3100 0.1971 0.081 Uiso 1 calc . . GR .
H25C H 0.0166 0.2503 0.1916 0.081 Uiso 1 calc . . GR .
C26 C -0.0400(4) 0.2686(6) 0.1557(2) 0.070(3) Uani 1 d . . . .
H26A H -0.0103 0.2890 0.1543 0.105 Uiso 1 calc . . GR .
H26B H -0.0608 0.3111 0.1563 0.105 Uiso 1 calc . . GR .
H26C H -0.0469 0.2362 0.1430 0.105 Uiso 1 calc . . GR .
C27 C -0.0774(3) -0.0683(4) 0.18303(15) 0.042(2) Uani 1 d . . . .
C28 C -0.0922(3) -0.0520(5) 0.20711(17) 0.059(3) Uani 1 d . . . .
H28A H -0.0664 -0.0464 0.2166 0.089 Uiso 1 calc . . GR .
H28B H -0.1101 -0.0948 0.2123 0.089 Uiso 1 calc . . GR .
H28C H -0.1094 -0.0046 0.2075 0.089 Uiso 1 calc . . GR .
C29 C -0.0554(3) -0.1500(5) 0.18285(17) 0.054(2) Uani 1 d . . . .
H29A H -0.0505 -0.1660 0.1678 0.081 Uiso 1 calc . . GR .
H29B H -0.0746 -0.1871 0.1900 0.081 Uiso 1 calc . . GR .
H29C H -0.0274 -0.1479 0.1907 0.081 Uiso 1 calc . . GR .
C30 C -0.1174(3) -0.0673(5) 0.16748(18) 0.058(3) Uani 1 d . . . .
H30A H -0.1277 -0.0144 0.1657 0.087 Uiso 1 calc . . GR .
H30B H -0.1408 -0.0986 0.1736 0.087 Uiso 1 calc . . GR .
H30C H -0.1091 -0.0881 0.1533 0.087 Uiso 1 calc . . GR .
C31 C 0.1243(2) 0.0393(4) 0.12172(13) 0.0352(17) Uani 1 d . . . .
H31A H 0.1274 0.0345 0.1057 0.042 Uiso 1 calc . . R .
H31B H 0.1338 -0.0098 0.1284 0.042 Uiso 1 calc . . R .
C32 C 0.1544(2) 0.1038(5) 0.13000(12) 0.0358(18) Uani 1 d . . . .
C33 C 0.1620(2) 0.4981(4) 0.08115(13) 0.0369(17) Uani 1 d . . . .
C34 C 0.1708(3) 0.4784(5) 0.05906(13) 0.0425(19) Uani 1 d . . . .
C35 C 0.1398(3) 0.5017(6) 0.04247(16) 0.061(3) Uani 1 d . . . .
H35 H 0.1457 0.4880 0.0278 0.074 Uiso 1 calc . . R .
C36 C 0.1013(4) 0.5433(6) 0.04662(17) 0.064(3) Uani 1 d . . . .
C37 C 0.0920(3) 0.5596(5) 0.06897(13) 0.048(2) Uani 1 d . . . .
H37 H 0.0655 0.5847 0.0725 0.057 Uiso 1 calc . . R .
C38 C 0.1216(3) 0.5391(5) 0.08599(14) 0.0407(18) Uani 1 d . . . .
C39 C 0.1110(3) 0.5606(5) 0.10974(14) 0.0436(19) Uani 1 d . . . .
H39A H 0.1313 0.6017 0.1145 0.052 Uiso 1 calc . . R .
H39B H 0.0810 0.5816 0.1102 0.052 Uiso 1 calc . . R .
C40 C 0.2137(3) 0.4357(6) 0.05303(16) 0.057(3) Uani 1 d . . . .
C41 C 0.2532(4) 0.4876(8) 0.0593(2) 0.087(4) Uani 1 d . . . .
H41A H 0.2550 0.5304 0.0490 0.131 Uiso 1 calc . . GR .
H41B H 0.2801 0.4574 0.0588 0.131 Uiso 1 calc . . GR .
H41C H 0.2493 0.5076 0.0741 0.131 Uiso 1 calc . . GR .
C42 C 0.2162(4) 0.4156(8) 0.02833(19) 0.084(4) Uani 1 d . . . .
H42A H 0.1905 0.3853 0.0241 0.125 Uiso 1 calc . . GR .
H42B H 0.2427 0.3858 0.0256 0.125 Uiso 1 calc . . GR .
H42C H 0.2169 0.4630 0.0198 0.125 Uiso 1 calc . . GR .
C43 C 0.2169(5) 0.3568(7) 0.0666(2) 0.091(4) Uani 1 d . . . .
H43A H 0.2128 0.3673 0.0821 0.137 Uiso 1 calc . . GR .
H43B H 0.2457 0.3337 0.0644 0.137 Uiso 1 calc . . GR .
H43C H 0.1942 0.3214 0.0614 0.137 Uiso 1 calc . . GR .
C44 C 0.0691(4) 0.5669(10) 0.02829(19) 0.098(4) Uani 1 d . . . U
C45 C 0.0845(9) 0.6456(13) 0.0207(5) 0.233(12) Uani 1 d . . . U
H45A H 0.1009 0.6707 0.0325 0.350 Uiso 1 calc . . GR .
H45B H 0.0592 0.6771 0.0167 0.350 Uiso 1 calc . . GR .
H45C H 0.1033 0.6395 0.0080 0.350 Uiso 1 calc . . GR .
C46 C 0.0243(6) 0.585(2) 0.0346(3) 0.224(11) Uani 1 d . . . U
H46A H 0.0088 0.5371 0.0379 0.337 Uiso 1 calc . . GR .
H46B H 0.0093 0.6113 0.0226 0.337 Uiso 1 calc . . GR .
H46C H 0.0248 0.6179 0.0475 0.337 Uiso 1 calc . . GR .
C47 C 0.0715(7) 0.5121(13) 0.0084(3) 0.162(8) Uani 1 d . . . U
H47A H 0.1021 0.5011 0.0052 0.243 Uiso 1 calc . . GR .
H47B H 0.0575 0.5364 -0.0043 0.243 Uiso 1 calc . . GR .
H47C H 0.0563 0.4641 0.0118 0.243 Uiso 1 calc . . GR .
C48 C 0.1792(2) 0.5611(4) 0.16206(14) 0.0351(17) Uani 1 d . . . .
C49 C 0.2080(2) 0.6183(4) 0.17132(14) 0.0395(18) Uani 1 d . . . .
C50 C 0.1893(3) 0.6909(5) 0.17761(15) 0.044(2) Uani 1 d . . . .
H50 H 0.2083 0.7278 0.1841 0.053 Uiso 1 calc . . R .
C51 C 0.1441(3) 0.7116(4) 0.17484(14) 0.0409(19) Uani 1 d . . . .
C52 C 0.1169(2) 0.6540(5) 0.16449(14) 0.0390(18) Uani 1 d . . . .
H52 H 0.0870 0.6654 0.1618 0.047 Uiso 1 calc . . R .
C53 C 0.1334(2) 0.5809(4) 0.15824(13) 0.0331(17) Uani 1 d . . . .
C54 C 0.1024(2) 0.5220(5) 0.14858(13) 0.0357(17) Uani 1 d . . . .
H54A H 0.0727 0.5443 0.1480 0.043 Uiso 1 calc . . R .
H54B H 0.1015 0.4770 0.1584 0.043 Uiso 1 calc . . R .
C55 C 0.2580(3) 0.6025(5) 0.17512(18) 0.053(2) Uani 1 d . . . .
C56 C 0.2786(3) 0.5803(7) 0.15287(19) 0.067(3) Uani 1 d . . . .
H56A H 0.2674 0.5302 0.1482 0.101 Uiso 1 calc . . GR .
H56B H 0.3104 0.5776 0.1545 0.101 Uiso 1 calc . . GR .
H56C H 0.2710 0.6191 0.1419 0.101 Uiso 1 calc . . GR .
C57 C 0.2646(3) 0.5348(6) 0.19190(19) 0.062(3) Uani 1 d . . . .
H57A H 0.2514 0.5487 0.2058 0.093 Uiso 1 calc . . GR .
H57B H 0.2958 0.5254 0.1941 0.093 Uiso 1 calc . . GR .
H57C H 0.2505 0.4883 0.1862 0.093 Uiso 1 calc . . GR .
C58 C 0.2827(3) 0.6736(5) 0.1840(2) 0.074(4) Uani 1 d . . . .
H58A H 0.2774 0.7173 0.1742 0.112 Uiso 1 calc . . GR .
H58B H 0.3140 0.6626 0.1846 0.112 Uiso 1 calc . . GR .
H58C H 0.2723 0.6859 0.1986 0.112 Uiso 1 calc . . GR .
C59 C 0.1282(3) 0.7912(5) 0.18219(18) 0.055(2) Uani 1 d . . . .
C60 C 0.1443(4) 0.8083(6) 0.2061(2) 0.080(4) Uani 1 d . . . .
H60A H 0.1302 0.7726 0.2162 0.120 Uiso 1 calc . . GR .
H60B H 0.1366 0.8610 0.2101 0.120 Uiso 1 calc . . GR .
H60C H 0.1760 0.8018 0.2071 0.120 Uiso 1 calc . . GR .
C61 C 0.0777(3) 0.7974(5) 0.18196(18) 0.056(2) Uani 1 d . . . .
H61A H 0.0667 0.7925 0.1669 0.084 Uiso 1 calc . . GR .
H61B H 0.0690 0.8473 0.1879 0.084 Uiso 1 calc . . GR .
H61C H 0.0654 0.7564 0.1909 0.084 Uiso 1 calc . . GR .
C62 C 0.1468(4) 0.8530(5) 0.1673(3) 0.086(4) Uani 1 d . . . .
H62A H 0.1785 0.8564 0.1696 0.129 Uiso 1 calc . . GR .
H62B H 0.1334 0.9025 0.1707 0.129 Uiso 1 calc . . GR .
H62C H 0.1406 0.8398 0.1521 0.129 Uiso 1 calc . . GR .
C63 C 0.0844(2) 0.4325(4) 0.11928(13) 0.0359(17) Uani 1 d . . . .
H63A H 0.0820 0.4306 0.1032 0.043 Uiso 1 calc . . R .
H63B H 0.0550 0.4433 0.1251 0.043 Uiso 1 calc . . R .
C64 C 0.1005(2) 0.3526(4) 0.12803(12) 0.0293(15) Uani 1 d . . . .
C65 C 0.2903(3) 0.1376(5) 0.08505(13) 0.0440(19) Uani 1 d . . . .
C66 C 0.2732(3) 0.1364(5) 0.06301(14) 0.051(2) Uani 1 d . . . .
C67 C 0.2967(3) 0.1658(7) 0.04618(15) 0.064(3) Uani 1 d . . . .
H67 H 0.2863 0.1591 0.0317 0.077 Uiso 1 calc . . R .
C68 C 0.3384(3) 0.2083(8) 0.05017(15) 0.073(3) Uani 1 d A . . .
C69 C 0.3531(3) 0.2111(8) 0.07165(15) 0.066(3) Uani 1 d . . . .
H69 H 0.3798 0.2365 0.0748 0.080 Uiso 1 calc . . R .
C70 C 0.3299(3) 0.1778(5) 0.08894(13) 0.0430(19) Uani 1 d . . . .
C71 C 0.3471(2) 0.1850(6) 0.11248(12) 0.043(2) Uani 1 d . . . .
H71A H 0.3560 0.1337 0.1178 0.052 Uiso 1 calc . . R .
H71B H 0.3732 0.2183 0.1127 0.052 Uiso 1 calc . . R .
C72 C 0.2281(5) 0.0958(10) 0.05721(19) 0.104(5) Uani 1 d . . . .
C73 C 0.2346(7) 0.0085(12) 0.0591(5) 0.207(14) Uani 1 d . . . .
H73A H 0.2553 -0.0087 0.0481 0.311 Uiso 1 calc . . GR .
H73B H 0.2066 -0.0175 0.0569 0.311 Uiso 1 calc . . GR .
H73C H 0.2462 -0.0039 0.0737 0.311 Uiso 1 calc . . GR .
C74 C 0.2108(5) 0.1207(15) 0.0339(2) 0.168(10) Uani 1 d . . . .
H74A H 0.2073 0.0752 0.0246 0.252 Uiso 1 calc . . GR .
H74B H 0.2318 0.1558 0.0272 0.252 Uiso 1 calc . . GR .
H74C H 0.1826 0.1467 0.0353 0.252 Uiso 1 calc . . GR .
C75 C 0.1911(4) 0.1247(8) 0.0721(2) 0.090(4) Uani 1 d . . . .
H75A H 0.1967 0.1074 0.0871 0.135 Uiso 1 calc . . GR .
H75B H 0.1631 0.1041 0.0669 0.135 Uiso 1 calc . . GR .
H75C H 0.1902 0.1809 0.0717 0.135 Uiso 1 calc . . GR .
C76 C 0.3642(4) 0.2414(12) 0.03052(18) 0.124(8) Uani 1 d . . . .
C77 C 0.4109(5) 0.2444(12) 0.0343(3) 0.154(9) Uani 1 d A . . .
H77A H 0.4177 0.2844 0.0451 0.231 Uiso 1 calc . . GR .
H77B H 0.4256 0.2561 0.0206 0.231 Uiso 1 calc . . GR .
H77C H 0.4211 0.1947 0.0398 0.231 Uiso 1 calc . . GR .
C78 C 0.3384(4) 0.2652(9) 0.0115(2) 0.104(5) Uani 1 d A . . .
H78A H 0.3182 0.2240 0.0074 0.157 Uiso 1 calc . . GR .
H78B H 0.3580 0.2759 -0.0007 0.157 Uiso 1 calc . . GR .
H78C H 0.3219 0.3116 0.0150 0.157 Uiso 1 calc . . GR .
C80 C 0.3162(2) 0.0959(4) 0.16646(13) 0.0336(17) Uani 1 d . . . .
C81 C 0.3308(2) 0.0267(4) 0.17702(15) 0.0398(19) Uani 1 d . . . .
C82 C 0.3760(2) 0.0176(4) 0.18212(14) 0.0373(18) Uani 1 d . . . .
H82 H 0.3850 -0.0288 0.1889 0.045 Uiso 1 calc . . R .
C83 C 0.4083(2) 0.0730(4) 0.17769(13) 0.0351(17) Uani 1 d . . . .
C84 C 0.3934(2) 0.1409(4) 0.16676(12) 0.0330(17) Uani 1 d . . . .
H84 H 0.4141 0.1792 0.1631 0.040 Uiso 1 calc . . R .
C85 C 0.3487(2) 0.1527(4) 0.16124(11) 0.0289(15) Uani 1 d . . . .
C86 C 0.3343(2) 0.2283(4) 0.15082(12) 0.0328(16) Uani 1 d . . . .
H86A H 0.3599 0.2628 0.1498 0.039 Uiso 1 calc . . R .
H86B H 0.3127 0.2534 0.1604 0.039 Uiso 1 calc . . R .
C87 C 0.2968(2) -0.0379(5) 0.18399(19) 0.056(3) Uani 1 d . . . .
C88 C 0.2712(3) -0.0645(6) 0.1630(2) 0.079(4) Uani 1 d . . . .
H88A H 0.2514 -0.0235 0.1581 0.118 Uiso 1 calc . . GR .
H88B H 0.2543 -0.1106 0.1663 0.118 Uiso 1 calc . . GR .
H88C H 0.2920 -0.0758 0.1514 0.118 Uiso 1 calc . . GR .
C89 C 0.2660(3) -0.0049(6) 0.2011(2) 0.071(3) Uani 1 d . . . .
H89A H 0.2814 -0.0014 0.2152 0.106 Uiso 1 calc . . GR .
H89B H 0.2406 -0.0386 0.2025 0.106 Uiso 1 calc . . GR .
H89C H 0.2563 0.0463 0.1966 0.106 Uiso 1 calc . . GR .
C90 C 0.3198(3) -0.1083(6) 0.1938(3) 0.088(4) Uani 1 d . . . .
H90A H 0.3414 -0.1277 0.1835 0.132 Uiso 1 calc . . GR .
H90B H 0.2981 -0.1484 0.1967 0.132 Uiso 1 calc . . GR .
H90C H 0.3344 -0.0939 0.2075 0.132 Uiso 1 calc . . GR .
C91 C 0.4565(2) 0.0583(5) 0.18364(15) 0.045(2) Uani 1 d . . . .
C92 C 0.4854(3) 0.1315(5) 0.18173(19) 0.059(3) Uani 1 d . . . .
H92A H 0.4879 0.1460 0.1663 0.089 Uiso 1 calc . . GR .
H92B H 0.5146 0.1209 0.1878 0.089 Uiso 1 calc . . GR .
H92C H 0.4720 0.1736 0.1898 0.089 Uiso 1 calc . . GR .
C93 C 0.4755(3) -0.0034(6) 0.1674(2) 0.071(3) Uani 1 d . . . .
H93A H 0.4609 -0.0527 0.1697 0.106 Uiso 1 calc . . GR .
H93B H 0.5069 -0.0093 0.1700 0.106 Uiso 1 calc . . GR .
H93C H 0.4704 0.0136 0.1523 0.106 Uiso 1 calc . . GR .
C94 C 0.4610(3) 0.0276(7) 0.20793(18) 0.068(3) Uani 1 d . . . .
H94A H 0.4482 0.0649 0.2179 0.102 Uiso 1 calc . . GR .
H94B H 0.4919 0.0204 0.2116 0.102 Uiso 1 calc . . GR .
H94C H 0.4456 -0.0215 0.2092 0.102 Uiso 1 calc . . GR .
C95 C 0.2972(2) 0.2944(4) 0.12042(12) 0.0329(16) Uani 1 d . . . .
H95A H 0.2973 0.2967 0.1043 0.039 Uiso 1 calc . . R .
H95B H 0.3171 0.3348 0.1260 0.039 Uiso 1 calc . . R .
C96 C 0.2509(2) 0.3107(4) 0.12842(12) 0.0307(16) Uani 1 d . . . .
C97 C 0.2426(4) 0.3368(7) 0.1821(2) 0.083(3) Uani 1 d . . . .
H97A H 0.2534 0.2876 0.1762 0.099 Uiso 1 calc . . R .
H97B H 0.2602 0.3781 0.1755 0.099 Uiso 1 calc . . R .
C98 C 0.2520(5) 0.3368(7) 0.20577(15) 0.141(5) Uani 1.00(4) d . . . U
C99 C 0.2932(5) 0.3240(8) 0.21592(19) 0.143(5) Uani 0.79(3) d . . G U
H99 H 0.3171 0.3068 0.2075 0.172 Uiso 0.79(3) calc . . R .
C100 C 0.2986(4) 0.3368(7) 0.23864(19) 0.145(5) Uani 0.95(3) d . . G U
H100 H 0.3262 0.3282 0.2454 0.174 Uiso 0.95(3) calc . . R .
C101 C 0.2629(5) 0.3624(7) 0.25121(15) 0.147(5) Uani 0.96(3) d . . G U
H101 H 0.2666 0.3710 0.2664 0.177 Uiso 0.96(3) calc . . R .
C102 C 0.2217(4) 0.3753(8) 0.2411(2) 0.146(5) Uani 0.80(3) d . . G U
H102 H 0.1978 0.3924 0.2495 0.175 Uiso 0.80(3) calc . . R .
C103 C 0.2162(4) 0.3624(7) 0.2183(2) 0.143(5) Uani 0.81(3) d . . G U
H103 H 0.1886 0.3710 0.2115 0.172 Uiso 0.81(3) calc . . R .
C104 C 0.1722(3) 0.1114(5) 0.18481(15) 0.046(2) Uani 1 d . . . .
H10D H 0.1836 0.0620 0.1793 0.055 Uiso 1 calc . . R .
H10E H 0.1417 0.1165 0.1795 0.055 Uiso 1 calc . . R .
C105 C 0.1723(3) 0.1089(5) 0.21016(15) 0.047(2) Uani 1 d . . . .
C106 C 0.2000(3) 0.1483(6) 0.22330(17) 0.062(3) Uani 1 d . . . .
H106 H 0.2208 0.1821 0.2171 0.075 Uiso 1 calc . . R .
C107 C 0.1983(4) 0.1396(8) 0.24530(19) 0.077(3) Uani 1 d . . . .
H107 H 0.2178 0.1681 0.2543 0.092 Uiso 1 calc . . R .
C108 C 0.1688(4) 0.0904(9) 0.2550(2) 0.097(5) Uani 1 d . . . .
H108 H 0.1684 0.0852 0.2704 0.116 Uiso 1 calc . . R .
C109 C 0.1405(5) 0.0497(10) 0.2425(2) 0.108(5) Uani 1 d . . . .
H109 H 0.1194 0.0176 0.2491 0.129 Uiso 1 calc . . R .
C110 C 0.1425(4) 0.0551(7) 0.21929(19) 0.080(3) Uani 1 d . . . .
H110 H 0.1246 0.0238 0.2102 0.096 Uiso 1 calc . . R .
C111 C 0.0949(3) 0.3299(5) 0.18348(15) 0.048(2) Uani 1 d . . D .
H11A H 0.0664 0.3416 0.1765 0.057 Uiso 1 calc . . R .
H11B H 0.1154 0.3715 0.1796 0.057 Uiso 1 calc . . R .
C112 C 0.0892(3) 0.3294(6) 0.20857(15) 0.052(2) Uani 1 d . . . .
C113 C 0.0946(4) 0.2671(6) 0.22178(17) 0.065(3) Uani 1 d . . . .
H113 H 0.1020 0.2189 0.2156 0.079 Uiso 1 calc . . R .
C114 C 0.0891(5) 0.2738(9) 0.2450(2) 0.096(4) Uani 1 d . . . .
H114 H 0.0941 0.2310 0.2543 0.115 Uiso 1 calc . . R .
C115 C 0.0763(4) 0.3440(8) 0.25358(18) 0.083(4) Uani 1 d . . . .
H115 H 0.0713 0.3482 0.2688 0.100 Uiso 1 calc . . R .
C116 C 0.0707(6) 0.4076(8) 0.2405(2) 0.116(6) Uani 1 d . . . .
H116 H 0.0635 0.4558 0.2467 0.139 Uiso 1 calc . . R .
C117 C 0.0756(4) 0.4002(7) 0.21801(19) 0.083(4) Uani 1 d . . . .
H117 H 0.0698 0.4429 0.2088 0.099 Uiso 1 calc . . R .
C79 C 0.3685(13) 0.3482(17) 0.0362(5) 0.132(14) Uani 0.50 d A 1 . .
H79A H 0.3796 0.3562 0.0511 0.198 Uiso 0.50 calc A 1 GR .
H79B H 0.3396 0.3718 0.0346 0.198 Uiso 0.50 calc A 1 GR .
H79C H 0.3885 0.3716 0.0258 0.198 Uiso 0.50 calc A 1 GR .
C79' C 0.3764(8) 0.1397(14) 0.0164(4) 0.081(7) Uani 0.50 d A 2 . .
H79D H 0.4051 0.1209 0.0213 0.122 Uiso 0.50 calc A 2 GR .
H79E H 0.3764 0.1458 0.0005 0.122 Uiso 0.50 calc A 2 GR .
H79F H 0.3538 0.1028 0.0205 0.122 Uiso 0.50 calc A 2 GR .
O1A O 0.3202(4) 0.9553(7) 0.1046(2) 0.059(3) Uani 0.50 d B 1 . U
H1A H 0.3036 0.9933 0.1051 0.089 Uiso 0.50 calc B 1 GR .
C1A C 0.3587(7) 0.9701(12) 0.1177(4) 0.068(4) Uani 0.50 d B 1 . U
H1AA H 0.3610 0.9298 0.1290 0.082 Uiso 0.50 calc B 1 R .
H1AB H 0.3549 1.0198 0.1253 0.082 Uiso 0.50 calc B 1 R .
C2A C 0.4001(4) 0.9725(8) 0.1056(2) 0.068(3) Uani 0.50 d B 1 . U
C3A C 0.4041(4) 1.0232(7) 0.0876(3) 0.078(4) Uani 0.50 d B 1 G U
H3A H 0.3810 1.0574 0.0840 0.094 Uiso 0.50 calc B 1 R .
C4A C 0.4426(5) 1.0227(8) 0.0750(2) 0.084(4) Uani 0.50 d B 1 G U
H4A H 0.4452 1.0566 0.0629 0.101 Uiso 0.50 calc B 1 R .
C5A C 0.4771(4) 0.9715(9) 0.0803(3) 0.084(4) Uani 0.50 d B 1 G U
H5A H 0.5028 0.9712 0.0719 0.101 Uiso 0.50 calc B 1 R .
C6A C 0.4731(4) 0.9208(7) 0.0983(3) 0.070(4) Uani 0.50 d B 1 G U
H6A H 0.4962 0.8866 0.1019 0.084 Uiso 0.50 calc B 1 R .
C7A C 0.4346(4) 0.9213(7) 0.1109(2) 0.069(4) Uani 0.50 d B 1 G U
H7A H 0.4319 0.8874 0.1230 0.083 Uiso 0.50 calc B 1 R .
C138 C 0.4220(9) 0.5584(17) 0.0511(4) 0.195(13) Uani 0.75 d . . D U
H13D H 0.4054 0.5981 0.0433 0.292 Uiso 0.75 calc . . GR .
H13E H 0.4154 0.5081 0.0447 0.292 Uiso 0.75 calc . . GR .
H13F H 0.4533 0.5689 0.0498 0.292 Uiso 0.75 calc . . GR .
C139 C 0.4089(4) 0.5587(8) 0.07648(16) 0.108(3) Uani 0.75 d . . . U
C140 C 0.3698(4) 0.5237(7) 0.08360(19) 0.109(3) Uani 0.75 d . . DG U
H140 H 0.3517 0.4969 0.0735 0.131 Uiso 0.75 calc . . R .
C141 C 0.3576(3) 0.5289(8) 0.1058(2) 0.108(3) Uani 0.75 d . . G U
H141 H 0.3315 0.5055 0.1106 0.129 Uiso 0.75 calc . . R .
C142 C 0.3847(4) 0.5690(8) 0.12091(16) 0.107(3) Uani 0.75 d . . G U
H142 H 0.3766 0.5724 0.1358 0.128 Uiso 0.75 calc . . R .
C143 C 0.4238(4) 0.6039(7) 0.11379(18) 0.104(3) Uani 0.75 d . . G U
H143 H 0.4419 0.6308 0.1239 0.125 Uiso 0.75 calc . . R .
C144 C 0.4359(3) 0.5988(8) 0.0916(2) 0.106(3) Uani 0.75 d . . DG U
H144 H 0.4621 0.6222 0.0868 0.127 Uiso 0.75 calc . . R .
O1B O 0.2704(4) 0.9407(7) 0.1032(3) 0.068(4) Uani 0.50 d C 2 . U
H1B H 0.2728 0.9879 0.1054 0.101 Uiso 0.50 calc C 2 GR .
C1B C 0.2234(6) 0.9123(13) 0.1111(4) 0.077(4) Uani 0.50 d C 2 . U
H1BA H 0.2239 0.9067 0.1272 0.092 Uiso 0.50 calc C 2 R .
H1BB H 0.2013 0.9518 0.1073 0.092 Uiso 0.50 calc C 2 R .
C2B C 0.2106(4) 0.8414(7) 0.1016(3) 0.082(4) Uani 0.50 d C 2 . U
C3B C 0.1898(5) 0.8280(7) 0.0811(3) 0.079(4) Uani 0.50 d C 2 G U
H3B H 0.1815 0.8700 0.0722 0.095 Uiso 0.50 calc C 2 R .
C4B C 0.1813(5) 0.7518(8) 0.0741(2) 0.087(4) Uani 0.50 d C 2 G U
H4B H 0.1674 0.7429 0.0605 0.104 Uiso 0.50 calc C 2 R .
C5B C 0.1937(5) 0.6890(6) 0.0876(3) 0.098(4) Uani 0.50 d C 2 G U
H5B H 0.1880 0.6381 0.0829 0.117 Uiso 0.50 calc C 2 R .
C6B C 0.2145(5) 0.7024(8) 0.1080(3) 0.101(5) Uani 0.50 d C 2 G U
H6B H 0.2228 0.6604 0.1170 0.121 Uiso 0.50 calc C 2 R .
C7B C 0.2230(5) 0.7786(10) 0.1150(2) 0.096(4) Uani 0.50 d C 2 G U
H7B H 0.2369 0.7876 0.1287 0.115 Uiso 0.50 calc C 2 R .
C125 C 0.4471(6) 0.3522(12) 0.1148(4) 0.094(6) Uani 0.50 d . . D U
H12D H 0.4333 0.3182 0.1254 0.140 Uiso 0.50 calc . . GR .
H12E H 0.4268 0.3617 0.1026 0.140 Uiso 0.50 calc . . GR .
H12F H 0.4546 0.4009 0.1219 0.140 Uiso 0.50 calc . . GR .
C126 C 0.4877(5) 0.3151(7) 0.1064(3) 0.091(4) Uani 0.50 d . . D U
C127 C 0.5201(6) 0.2928(8) 0.1219(2) 0.092(4) Uani 0.50 d . . DG U
H127 H 0.5155 0.3012 0.1370 0.110 Uiso 0.50 calc . . R .
C128 C 0.5593(5) 0.2581(9) 0.1149(3) 0.097(5) Uani 0.50 d . . G U
H128 H 0.5810 0.2432 0.1253 0.117 Uiso 0.50 calc . . R .
C129 C 0.5663(5) 0.2455(8) 0.0923(3) 0.100(5) Uani 0.50 d . . G U
H129 H 0.5925 0.2223 0.0876 0.120 Uiso 0.50 calc . . R .
C130 C 0.5339(6) 0.2678(9) 0.0768(2) 0.100(5) Uani 0.50 d . . G U
H130 H 0.5386 0.2594 0.0617 0.120 Uiso 0.50 calc . . R .
C131 C 0.4947(6) 0.3025(9) 0.0839(2) 0.094(4) Uani 0.50 d . . DG U
H131 H 0.4730 0.3174 0.0735 0.113 Uiso 0.50 calc . . R .
C118 C 0.1649(8) 0.5708(12) 0.2331(5) 0.215(14) Uani 1 d . . . .
H11C H 0.1666 0.5202 0.2399 0.323 Uiso 1 calc . . GR .
H11D H 0.1922 0.5986 0.2357 0.323 Uiso 1 calc . . GR .
H11E H 0.1602 0.5647 0.2173 0.323 Uiso 1 calc . . GR .
C119 C 0.1312(4) 0.6109(6) 0.2416(2) 0.168(10) Uani 1 d . . . .
C120 C 0.0915(5) 0.6264(7) 0.23034(17) 0.140(8) Uani 1 d . . G .
H120 H 0.0856 0.6028 0.2167 0.168 Uiso 1 calc . . R .
C121 C 0.0605(4) 0.6771(8) 0.2395(2) 0.154(9) Uani 1 d . . G .
H121 H 0.0339 0.6875 0.2320 0.185 Uiso 1 calc . . R .
C122 C 0.0693(5) 0.7123(7) 0.2600(2) 0.151(8) Uani 1 d . . G .
H122 H 0.0485 0.7462 0.2661 0.182 Uiso 1 calc . . R .
C123 C 0.1090(5) 0.6968(7) 0.27124(17) 0.135(6) Uani 1 d . . G .
H123 H 0.1149 0.7203 0.2849 0.162 Uiso 1 calc . . R .
C124 C 0.1400(4) 0.6461(7) 0.2621(2) 0.158(9) Uani 1 d . . G .
H124 H 0.1666 0.6357 0.2696 0.190 Uiso 1 calc . . R .
N5 N 0.3411(8) 0.8278(13) 0.0673(6) 0.433(16) Uani 1 d . . D U
C1N C 0.3830(8) 0.7933(17) 0.0556(7) 0.433(16) Uani 1 d . . D U
H1NA H 0.4082 0.7948 0.0658 0.519 Uiso 1 calc . . R .
H1NB H 0.3901 0.8253 0.0428 0.519 Uiso 1 calc . . R .
C2N C 0.3748(9) 0.7057(17) 0.0477(8) 0.457(18) Uani 1 d . . D U
H2NA H 0.3506 0.7043 0.0371 0.686 Uiso 1 calc . . GR .
H2NB H 0.3676 0.6738 0.0603 0.686 Uiso 1 calc . . GR .
H2NC H 0.4013 0.6858 0.0409 0.686 Uiso 1 calc . . GR .
C3N C 0.2993(7) 0.7848(15) 0.0601(7) 0.439(16) Uani 1 d . . D U
H3NA H 0.2755 0.8232 0.0593 0.526 Uiso 1 calc . . R .
H3NB H 0.3040 0.7668 0.0450 0.526 Uiso 1 calc . . R .
C4N C 0.2824(8) 0.7175(18) 0.0728(7) 0.459(18) Uani 1 d . . D U
H4NA H 0.2532 0.7038 0.0673 0.688 Uiso 1 calc . . GR .
H4NB H 0.2808 0.7312 0.0882 0.688 Uiso 1 calc . . GR .
H4NC H 0.3021 0.6738 0.0710 0.688 Uiso 1 calc . . GR .
C5N C 0.3414(10) 0.835(2) 0.0932(6) 0.429(16) Uani 1 d . . D U
H5NA H 0.3629 0.8748 0.0975 0.515 Uiso 1 calc . . R .
H5NB H 0.3123 0.8535 0.0978 0.515 Uiso 1 calc . . R .
C6N C 0.3521(11) 0.7608(16) 0.1060(6) 0.427(17) Uani 1 d . . D U
H6NA H 0.3486 0.7164 0.0963 0.640 Uiso 1 calc . . GR .
H6NB H 0.3322 0.7560 0.1183 0.640 Uiso 1 calc . . GR .
H6NC H 0.3823 0.7630 0.1114 0.640 Uiso 1 calc . . GR .
N4 N 0.2674(14) 0.630(3) 0.9983(7) 0.26(3) Uani 0.50 d D -1 D U
C132 C 0.2841(12) 0.785(4) 0.9919(7) 0.25(3) Uani 0.50 d D -1 D U
H13G H 0.2557 0.8105 0.9936 0.369 Uiso 0.50 calc D -1 GR .
H13H H 0.2965 0.7996 0.9778 0.369 Uiso 0.50 calc D -1 GR .
H13I H 0.3038 0.8017 1.0037 0.369 Uiso 0.50 calc D -1 GR .
C133 C 0.2779(16) 0.696(3) 0.9929(8) 0.26(3) Uani 0.50 d D -1 D U
C134 C 0.0137(7) 1.055(4) 0.2376(6) 0.294(16) Uani 0.75 d . . . U
H134 H 0.0192 1.0994 0.2292 0.353 Uiso 0.75 calc . . R .
C135 C 0.0292(8) 0.965(3) 0.2304(8) 0.294(15) Uani 0.75 d . . . U
H135 H 0.0517 0.9540 0.2203 0.353 Uiso 0.75 calc . . R .
C136 C 0.0100(7) 0.922(4) 0.2387(7) 0.294(16) Uani 0.75 d . . . U
H136 H 0.0048 0.8762 0.2305 0.353 Uiso 0.75 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 Mg4 3.609(3) . ?
Mg1 O1 1.930(6) . ?
Mg1 O2 1.961(6) . ?
Mg1 O3 2.107(5) . ?
Mg1 O8 2.031(5) . ?
Mg1 N3 2.212(6) . ?
Mg2 Mg4 3.612(3) . ?
Mg2 O5 1.890(6) . ?
Mg2 O6 1.954(6) . ?
Mg2 O7 2.106(5) . ?
Mg2 O12 2.046(6) . ?
Mg2 N2 2.202(6) . ?
Mg3 Mg4 3.581(3) . ?
Mg3 O4 2.021(6) . ?
Mg3 O9 1.934(6) . ?
Mg3 O10 1.954(6) . ?
Mg3 O11 2.089(5) . ?
Mg3 N1 2.200(6) . ?
Mg4 O3 2.106(5) . ?
Mg4 O7 2.118(5) . ?
Mg4 O11 2.105(5) . ?
Mg4 O13 2.092(5) . ?
Mg4 O14 2.120(5) . ?
Mg4 O15 2.112(5) . ?
O1 C1 1.327(9) . ?
O2 C16 1.325(8) . ?
O3 C32 1.268(9) . ?
O4 C32 1.249(8) . ?
O5 C33 1.340(9) . ?
O6 C48 1.327(9) . ?
O7 C64 1.278(8) . ?
O8 C64 1.222(8) . ?
O9 C65 1.363(10) . ?
O10 C80 1.346(8) . ?
O11 C96 1.315(8) . ?
O12 C96 1.193(8) . ?
O13 H13 0.8200 . ?
O13 C104 1.431(9) . ?
O14 H14 0.859(9) . ?
O14 C111 1.445(9) . ?
O15 H15 0.8200 . ?
O15 C97 1.453(13) . ?
N1 C71 1.474(9) . ?
N1 C86 1.526(9) . ?
N1 C95 1.462(10) . ?
N2 C39 1.483(10) . ?
N2 C54 1.496(10) . ?
N2 C63 1.444(9) . ?
N3 C3AA 1.476(9) . ?
N3 C22 1.532(9) . ?
N3 C31 1.458(9) . ?
C1 C2 1.420(11) . ?
C1 C6 1.393(12) . ?
C2 C3 1.348(12) . ?
C2 C7 1.603(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(13) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C6 1.489(11) . ?
C4 C5 1.362(13) . ?
C4 C11 1.545(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(11) . ?
C7 C8 1.517(16) . ?
C7 C9 1.499(15) . ?
C7 C10 1.546(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.499(17) . ?
C11 C13 1.508(16) . ?
C11 C14 1.541(15) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C17 1.428(9) . ?
C16 C21 1.409(10) . ?
C17 C18 1.404(10) . ?
C17 C23 1.536(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(11) . ?
C19 C20 1.377(10) . ?
C19 C27 1.553(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.400(10) . ?
C21 C22 1.519(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.541(11) . ?
C23 C25 1.532(14) . ?
C23 C26 1.482(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.544(12) . ?
C27 C29 1.544(11) . ?
C27 C30 1.512(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(11) . ?
C33 C34 1.397(11) . ?
C33 C38 1.433(11) . ?
C34 C35 1.412(12) . ?
C34 C40 1.528(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(14) . ?
C36 C37 1.402(13) . ?
C36 C44 1.510(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(11) . ?
C38 C39 1.510(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.523(15) . ?
C40 C42 1.525(13) . ?
C40 C43 1.576(16) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.49(3) . ?
C44 C46 1.44(2) . ?
C44 C47 1.52(2) . ?
C45 H45A 0.9601 . ?
C45 H45B 0.9601 . ?
C45 H45C 0.9601 . ?
C46 H46A 0.9633 . ?
C46 H46B 0.9632 . ?
C46 H46C 0.9633 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.414(10) . ?
C48 C53 1.431(9) . ?
C49 C50 1.415(11) . ?
C49 C55 1.537(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.410(11) . ?
C51 C52 1.417(11) . ?
C51 C59 1.510(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(11) . ?
C53 C54 1.484(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.528(14) . ?
C55 C57 1.544(14) . ?
C55 C58 1.516(12) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.539(15) . ?
C59 C61 1.518(12) . ?
C59 C62 1.496(14) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.538(10) . ?
C65 C66 1.414(11) . ?
C65 C70 1.390(11) . ?
C66 C67 1.337(13) . ?
C66 C72 1.555(15) . ?
C67 H67 0.9300 . ?
C67 C68 1.465(14) . ?
C68 C69 1.359(13) . ?
C68 C76 1.527(15) . ?
C69 H69 0.9300 . ?
C69 C70 1.380(12) . ?
C70 C71 1.504(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.51(3) . ?
C72 C74 1.549(18) . ?
C72 C75 1.52(2) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.420(19) . ?
C76 C78 1.430(17) . ?
C76 C79 1.86(3) . ?
C76 C79' 1.97(3) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 C81 1.409(11) . ?
C80 C85 1.414(10) . ?
C81 C82 1.395(10) . ?
C81 C87 1.564(10) . ?
C82 H82 0.9300 . ?
C82 C83 1.382(10) . ?
C83 C84 1.402(11) . ?
C83 C91 1.507(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.394(9) . ?
C85 C86 1.497(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.538(16) . ?
C87 C89 1.501(14) . ?
C87 C90 1.503(13) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 C92 1.528(11) . ?
C91 C93 1.550(13) . ?
C91 C94 1.554(13) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.500(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.444(14) . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C99 H99 0.9300 . ?
C99 C100 1.3900 . ?
C100 H100 0.9300 . ?
C100 C101 1.3900 . ?
C101 H101 0.9300 . ?
C101 C102 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C104 H10D 0.9700 . ?
C104 H10E 0.9700 . ?
C104 C105 1.523(12) . ?
C105 C106 1.324(13) . ?
C105 C110 1.398(12) . ?
C106 H106 0.9300 . ?
C106 C107 1.331(14) . ?
C107 H107 0.9300 . ?
C107 C108 1.358(15) . ?
C108 H108 0.9300 . ?
C108 C109 1.324(18) . ?
C109 H109 0.9300 . ?
C109 C110 1.398(16) . ?
C110 H110 0.9300 . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 C112 1.519(12) . ?
C112 C113 1.337(13) . ?
C112 C117 1.398(13) . ?
C113 H113 0.9300 . ?
C113 C114 1.411(15) . ?
C114 H114 0.9300 . ?
C114 C115 1.362(17) . ?
C115 H115 0.9300 . ?
C115 C116 1.350(17) . ?
C116 H116 0.9300 . ?
C116 C117 1.366(16) . ?
C117 H117 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 0.9600 . ?
O1A H1A 0.8200 . ?
O1A C1A 1.41(2) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.45(2) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C138 H13D 0.9605 . ?
C138 H13E 0.9605 . ?
C138 H13F 0.9605 . ?
C138 C139 1.58(3) . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C140 H140 0.9300 . ?
C140 C141 1.3900 . ?
C141 H141 0.9300 . ?
C141 C142 1.3900 . ?
C142 H142 0.9300 . ?
C142 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C144 1.3900 . ?
C144 H144 0.9300 . ?
O1B H1B 0.8200 . ?
O1B C1B 1.57(2) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.39(2) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C125 H12F 0.9600 . ?
C125 C126 1.469(15) . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C127 H127 0.9300 . ?
C127 C128 1.3900 . ?
C128 H128 0.9300 . ?
C128 C129 1.3900 . ?
C129 H129 0.9300 . ?
C129 C130 1.3900 . ?
C130 H130 0.9300 . ?
C130 C131 1.3900 . ?
C131 H131 0.9300 . ?
C118 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 C119 1.328(17) . ?
C119 C120 1.3900 . ?
C119 C124 1.3900 . ?
C120 H120 0.9300 . ?
C120 C121 1.3900 . ?
C121 H121 0.9300 . ?
C121 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C123 1.3900 . ?
C123 H123 0.9300 . ?
C123 C124 1.3900 . ?
C124 H124 0.9300 . ?
N5 C1N 1.564(19) . ?
N5 C3N 1.514(18) . ?
N5 C5N 1.56(2) . ?
C1N H1NA 0.9700 . ?
C1N H1NB 0.9700 . ?
C1N C2N 1.587(18) . ?
C2N H2NA 1.0342 . ?
C2N H2NB 1.0420 . ?
C2N H2NC 1.0463 . ?
C3N H3NA 0.9700 . ?
C3N H3NB 0.9700 . ?
C3N C4N 1.472(18) . ?
C4N H4NA 0.9685 . ?
C4N H4NB 0.9680 . ?
C4N H4NC 0.9672 . ?
C5N H5NA 0.9700 . ?
C5N H5NB 0.9700 . ?
C5N C6N 1.52(4) . ?
C6N H6NA 0.9848 . ?
C6N H6NB 0.9840 . ?
C6N H6NC 0.9889 . ?
N4 C133 1.211(17) . ?
C132 H13G 1.0018 . ?
C132 H13H 1.0037 . ?
C132 H13I 1.0034 . ?
C132 C133 1.545(18) . ?
C134 C134 1.71(7) 2 ?
C134 H134 0.9300 . ?
C134 C135 1.66(7) . ?
C135 H135 0.9300 . ?
C135 C136 1.07(7) . ?
C136 C136 1.49(8) 2 ?
C136 H136 0.9300 . ?

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
O1 Mg1 Mg4 140.6(2) . . ?
O1 Mg1 O2 130.1(2) . . ?
O1 Mg1 O3 126.8(2) . . ?
O1 Mg1 O8 95.3(2) . . ?
O1 Mg1 N3 87.6(2) . . ?
O2 Mg1 Mg4 87.04(16) . . ?
O2 Mg1 O3 101.6(2) . . ?
O2 Mg1 O8 93.9(2) . . ?
O2 Mg1 N3 92.2(2) . . ?
O3 Mg1 Mg4 31.07(13) . . ?
O3 Mg1 N3 77.9(2) . . ?
O8 Mg1 Mg4 65.71(14) . . ?
O8 Mg1 O3 92.13(19) . . ?
O8 Mg1 N3 169.2(2) . . ?
N3 Mg1 Mg4 105.77(17) . . ?
O5 Mg2 Mg4 136.9(2) . . ?
O5 Mg2 O6 133.1(3) . . ?
O5 Mg2 O7 121.8(2) . . ?
O5 Mg2 O12 95.7(2) . . ?
O5 Mg2 N2 88.2(2) . . ?
O6 Mg2 Mg4 88.17(18) . . ?
O6 Mg2 O7 103.8(2) . . ?
O6 Mg2 O12 93.2(2) . . ?
O6 Mg2 N2 91.4(2) . . ?
O7 Mg2 Mg4 31.33(14) . . ?
O7 Mg2 N2 77.7(2) . . ?
O12 Mg2 Mg4 65.31(15) . . ?
O12 Mg2 O7 91.7(2) . . ?
O12 Mg2 N2 169.2(2) . . ?
N2 Mg2 Mg4 105.12(18) . . ?
O4 Mg3 Mg4 65.04(16) . . ?
O4 Mg3 O11 91.6(2) . . ?
O4 Mg3 N1 168.9(2) . . ?
O9 Mg3 Mg4 138.4(2) . . ?
O9 Mg3 O4 94.6(2) . . ?
O9 Mg3 O10 131.1(3) . . ?
O9 Mg3 O11 124.3(3) . . ?
O9 Mg3 N1 87.8(3) . . ?
O10 Mg3 Mg4 88.46(17) . . ?
O10 Mg3 O4 95.3(2) . . ?
O10 Mg3 O11 103.1(2) . . ?
O10 Mg3 N1 91.3(2) . . ?
O11 Mg3 Mg4 31.49(13) . . ?
O11 Mg3 N1 78.2(2) . . ?
N1 Mg3 Mg4 106.31(18) . . ?
Mg1 Mg4 Mg2 102.36(8) . . ?
Mg3 Mg4 Mg1 103.44(8) . . ?
Mg3 Mg4 Mg2 103.08(8) . . ?
O3 Mg4 Mg1 31.09(13) . . ?
O3 Mg4 Mg2 115.67(15) . . ?
O3 Mg4 Mg3 73.11(13) . . ?
O3 Mg4 O7 91.7(2) . . ?
O3 Mg4 O14 87.10(18) . . ?
O3 Mg4 O15 176.9(2) . . ?
O7 Mg4 Mg1 72.02(14) . . ?
O7 Mg4 Mg2 31.13(13) . . ?
O7 Mg4 Mg3 116.56(15) . . ?
O7 Mg4 O14 91.1(2) . . ?
O11 Mg4 Mg1 115.92(15) . . ?
O11 Mg4 Mg2 72.51(13) . . ?
O11 Mg4 Mg3 31.22(12) . . ?
O11 Mg4 O3 92.09(18) . . ?
O11 Mg4 O7 92.12(19) . . ?
O11 Mg4 O14 176.7(2) . . ?
O11 Mg4 O15 90.90(19) . . ?
O13 Mg4 Mg1 111.13(16) . . ?
O13 Mg4 Mg2 146.03(16) . . ?
O13 Mg4 Mg3 64.32(15) . . ?
O13 Mg4 O3 91.7(2) . . ?
O13 Mg4 O7 176.6(2) . . ?
O13 Mg4 O11 87.54(19) . . ?
O13 Mg4 O14 89.3(2) . . ?
O13 Mg4 O15 89.3(2) . . ?
O14 Mg4 Mg1 64.49(15) . . ?
O14 Mg4 Mg2 110.69(15) . . ?
O14 Mg4 Mg3 145.77(15) . . ?
O15 Mg4 Mg1 146.03(16) . . ?
O15 Mg4 Mg2 64.53(15) . . ?
O15 Mg4 Mg3 109.95(15) . . ?
O15 Mg4 O7 87.4(2) . . ?
O15 Mg4 O14 89.96(19) . . ?
C1 O1 Mg1 128.3(5) . . ?
C16 O2 Mg1 120.7(4) . . ?
Mg1 O3 Mg4 117.8(2) . . ?
C32 O3 Mg1 115.7(4) . . ?
C32 O3 Mg4 125.7(4) . . ?
C32 O4 Mg3 141.1(5) . . ?
C33 O5 Mg2 132.8(5) . . ?
C48 O6 Mg2 123.1(5) . . ?
Mg2 O7 Mg4 117.5(2) . . ?
C64 O7 Mg2 115.6(4) . . ?
C64 O7 Mg4 126.0(4) . . ?
C64 O8 Mg1 140.9(4) . . ?
C65 O9 Mg3 125.3(5) . . ?
C80 O10 Mg3 122.6(4) . . ?
Mg3 O11 Mg4 117.3(2) . . ?
C96 O11 Mg3 115.6(4) . . ?
C96 O11 Mg4 126.3(4) . . ?
C96 O12 Mg2 142.4(5) . . ?
Mg4 O13 H13 113.0 . . ?
C104 O13 Mg4 121.1(5) . . ?
C104 O13 H13 109.5 . . ?
Mg4 O14 H14 128.2(18) . . ?
C111 O14 Mg4 119.6(4) . . ?
C111 O14 H14 109.7(17) . . ?
Mg4 O15 H15 112.8 . . ?
C97 O15 Mg4 117.9(6) . . ?
C97 O15 H15 109.4 . . ?
C71 N1 Mg3 111.6(5) . . ?
C71 N1 C86 109.7(5) . . ?
C86 N1 Mg3 108.1(4) . . ?
C95 N1 Mg3 107.0(4) . . ?
C95 N1 C71 112.8(6) . . ?
C95 N1 C86 107.4(6) . . ?
C39 N2 Mg2 112.2(5) . . ?
C39 N2 C54 110.0(6) . . ?
C54 N2 Mg2 108.6(4) . . ?
C63 N2 Mg2 107.0(4) . . ?
C63 N2 C39 110.2(6) . . ?
C63 N2 C54 108.6(6) . . ?
C3AA N3 Mg1 112.3(5) . . ?
C3AA N3 C22 110.7(5) . . ?
C22 N3 Mg1 108.3(4) . . ?
C31 N3 Mg1 106.5(4) . . ?
C31 N3 C3AA 112.6(6) . . ?
C31 N3 C22 106.1(5) . . ?
O1 C1 C2 122.2(8) . . ?
O1 C1 C6 120.4(7) . . ?
C6 C1 C2 117.4(7) . . ?
C1 C2 C7 119.0(8) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 C7 121.5(8) . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.5(8) . . ?
C4 C3 H3 118.2 . . ?
N3 C3AA H3AA 109.0 . . ?
N3 C3AA H3AB 108.9 . . ?
N3 C3AA C6 113.2(6) . . ?
H3AA C3AA H3AB 107.8 . . ?
C6 C3AA H3AA 108.9 . . ?
C6 C3AA H3AB 108.9 . . ?
C3 C4 C11 120.7(9) . . ?
C5 C4 C3 116.9(8) . . ?
C5 C4 C11 122.4(9) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(8) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C3AA 119.6(7) . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 C3AA 119.6(8) . . ?
C8 C7 C2 109.5(9) . . ?
C8 C7 C10 110.6(10) . . ?
C9 C7 C2 107.0(8) . . ?
C9 C7 C8 114.2(10) . . ?
C9 C7 C10 106.0(10) . . ?
C10 C7 C2 109.3(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.4 . . ?
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 109.4 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C14 108.3(8) . . ?
C12 C11 C4 112.4(10) . . ?
C12 C11 C13 109.2(11) . . ?
C12 C11 C14 111.1(11) . . ?
C13 C11 C4 111.3(9) . . ?
C13 C11 C14 104.2(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C16 C17 122.3(6) . . ?
O2 C16 C21 120.3(6) . . ?
C21 C16 C17 117.3(6) . . ?
C16 C17 C23 120.7(7) . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 C23 120.3(6) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 C17 123.0(6) . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C27 117.9(6) . . ?
C20 C19 C18 117.3(7) . . ?
C20 C19 C27 124.8(7) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(7) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C22 119.6(6) . . ?
C20 C21 C16 121.3(6) . . ?
C20 C21 C22 118.8(6) . . ?
N3 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C21 C22 N3 112.5(6) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C17 C23 C24 112.6(7) . . ?
C25 C23 C17 107.4(7) . . ?
C25 C23 C24 105.1(9) . . ?
C26 C23 C17 112.1(8) . . ?
C26 C23 C24 107.4(9) . . ?
C26 C23 C25 112.0(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 110.4(6) . . ?
C28 C27 C29 107.4(7) . . ?
C29 C27 C19 110.8(6) . . ?
C30 C27 C19 108.3(7) . . ?
C30 C27 C28 109.9(7) . . ?
C30 C27 C29 110.1(7) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.0 . . ?
N3 C31 H31B 109.1 . . ?
N3 C31 C32 112.7(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.1 . . ?
O3 C32 C31 119.0(6) . . ?
O4 C32 O3 124.1(7) . . ?
O4 C32 C31 116.8(7) . . ?
O5 C33 C34 121.9(7) . . ?
O5 C33 C38 119.4(7) . . ?
C34 C33 C38 118.7(7) . . ?
C33 C34 C35 118.2(8) . . ?
C33 C34 C40 120.7(7) . . ?
C35 C34 C40 121.1(8) . . ?
C34 C35 H35 117.9 . . ?
C36 C35 C34 124.2(9) . . ?
C36 C35 H35 117.9 . . ?
C35 C36 C37 116.8(8) . . ?
C35 C36 C44 122.3(10) . . ?
C37 C36 C44 120.8(10) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 119.8(7) . . ?
C37 C38 C33 120.5(8) . . ?
C37 C38 C39 119.7(7) . . ?
N2 C39 C38 114.5(7) . . ?
N2 C39 H39A 108.6 . . ?
N2 C39 H39B 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C34 C40 C43 109.5(8) . . ?
C41 C40 C34 108.6(8) . . ?
C41 C40 C42 108.9(9) . . ?
C41 C40 C43 109.1(10) . . ?
C42 C40 C34 112.9(8) . . ?
C42 C40 C43 107.8(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.4 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 C47 111.8(12) . . ?
C45 C44 C36 105.5(12) . . ?
C45 C44 C47 107.2(17) . . ?
C46 C44 C36 117.2(12) . . ?
C46 C44 C45 101(2) . . ?
C46 C44 C47 113.0(15) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.8 . . ?
C44 C46 H46B 109.6 . . ?
C44 C46 H46C 110.0 . . ?
H46A C46 H46B 109.1 . . ?
H46A C46 H46C 109.1 . . ?
H46B C46 H46C 109.2 . . ?
C44 C47 H47A 109.4 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O6 C48 C49 122.5(6) . . ?
O6 C48 C53 118.7(6) . . ?
C49 C48 C53 118.9(7) . . ?
C48 C49 C55 121.9(7) . . ?
C50 C49 C48 117.9(7) . . ?
C50 C49 C55 120.3(7) . . ?
C49 C50 H50 117.5 . . ?
C49 C50 C51 124.9(7) . . ?
C51 C50 H50 117.6 . . ?
C50 C51 C52 115.4(7) . . ?
C50 C51 C59 119.9(7) . . ?
C52 C51 C59 124.7(7) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(7) . . ?
C53 C52 H52 118.9 . . ?
C48 C53 C54 120.0(7) . . ?
C52 C53 C48 120.7(6) . . ?
C52 C53 C54 119.2(6) . . ?
N2 C54 H54A 108.7 . . ?
N2 C54 H54B 108.7 . . ?
C53 C54 N2 114.4(6) . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C49 C55 C57 110.2(7) . . ?
C56 C55 C49 108.6(7) . . ?
C56 C55 C57 109.6(8) . . ?
C58 C55 C49 112.5(7) . . ?
C58 C55 C56 107.7(9) . . ?
C58 C55 C57 108.2(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.4 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C51 C59 C60 110.3(7) . . ?
C51 C59 C61 112.3(7) . . ?
C61 C59 C60 107.3(9) . . ?
C62 C59 C51 109.8(8) . . ?
C62 C59 C60 108.0(9) . . ?
C62 C59 C61 109.0(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.4 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C63 H63A 109.3 . . ?
N2 C63 H63B 109.3 . . ?
N2 C63 C64 111.5(6) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
O7 C64 C63 117.9(6) . . ?
O8 C64 O7 125.3(6) . . ?
O8 C64 C63 116.8(6) . . ?
O9 C65 C66 122.1(7) . . ?
O9 C65 C70 120.2(7) . . ?
C70 C65 C66 117.6(8) . . ?
C65 C66 C72 121.4(8) . . ?
C67 C66 C65 120.9(8) . . ?
C67 C66 C72 117.6(8) . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.3(8) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C76 119.8(8) . . ?
C69 C68 C67 116.0(9) . . ?
C69 C68 C76 124.0(9) . . ?
C68 C69 H69 118.7 . . ?
C68 C69 C70 122.6(9) . . ?
C70 C69 H69 118.7 . . ?
C65 C70 C71 118.8(7) . . ?
C69 C70 C65 121.0(8) . . ?
C69 C70 C71 120.2(8) . . ?
N1 C71 C70 112.6(6) . . ?
N1 C71 H71A 109.1 . . ?
N1 C71 H71B 109.1 . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C73 C72 C66 108.2(13) . . ?
C73 C72 C74 112.5(16) . . ?
C74 C72 C66 111.2(10) . . ?
C75 C72 C66 111.3(10) . . ?
C75 C72 C73 111.8(14) . . ?
C75 C72 C74 101.8(14) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.6 . . ?
C72 C73 H73C 109.3 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.4 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.4 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C76 C79 104.9(13) . . ?
C68 C76 C79' 96.0(12) . . ?
C77 C76 C68 113.4(10) . . ?
C77 C76 C78 129.9(12) . . ?
C77 C76 C79 82.5(16) . . ?
C77 C76 C79' 84.9(14) . . ?
C78 C76 C68 116.7(10) . . ?
C78 C76 C79 84.5(17) . . ?
C78 C76 C79' 90.5(12) . . ?
C79 C76 C79' 158.6(12) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.4 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.6 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.4 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O10 C80 C81 123.9(6) . . ?
O10 C80 C85 118.6(6) . . ?
C81 C80 C85 117.5(6) . . ?
C80 C81 C87 120.7(7) . . ?
C82 C81 C80 119.3(6) . . ?
C82 C81 C87 119.9(7) . . ?
C81 C82 H82 117.9 . . ?
C83 C82 C81 124.3(7) . . ?
C83 C82 H82 117.9 . . ?
C82 C83 C84 115.9(7) . . ?
C82 C83 C91 120.9(7) . . ?
C84 C83 C91 123.2(6) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 C83 122.1(6) . . ?
C85 C84 H84 118.9 . . ?
C80 C85 C86 119.2(6) . . ?
C84 C85 C80 120.9(6) . . ?
C84 C85 C86 119.8(6) . . ?
N1 C86 H86A 109.0 . . ?
N1 C86 H86B 108.9 . . ?
C85 C86 N1 113.1(6) . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 108.9 . . ?
H86A C86 H86B 107.8 . . ?
C88 C87 C81 108.0(8) . . ?
C89 C87 C81 109.1(7) . . ?
C89 C87 C88 111.6(8) . . ?
C90 C87 C81 111.9(7) . . ?
C90 C87 C88 107.9(9) . . ?
C90 C87 C89 108.3(10) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.4 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.4 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83 C91 C92 113.0(7) . . ?
C83 C91 C93 108.8(7) . . ?
C83 C91 C94 110.6(7) . . ?
C92 C91 C93 107.2(8) . . ?
C92 C91 C94 107.7(8) . . ?
C93 C91 C94 109.5(8) . . ?
C91 C92 H92A 109.4 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N1 C95 H95A 109.1 . . ?
N1 C95 H95B 109.1 . . ?
N1 C95 C96 112.5(6) . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
O11 C96 C95 117.8(6) . . ?
O12 C96 O11 124.1(6) . . ?
O12 C96 C95 118.1(7) . . ?
O15 C97 H97A 107.5 . . ?
O15 C97 H97B 107.5 . . ?
H97A C97 H97B 107.0 . . ?
C98 C97 O15 119.4(11) . . ?
C98 C97 H97A 107.4 . . ?
C98 C97 H97B 107.5 . . ?
C99 C98 C97 126.4(10) . . ?
C99 C98 C103 120.0 . . ?
C103 C98 C97 113.0(10) . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 C98 120.0 . . ?
C102 C103 H103 120.0 . . ?
O13 C104 H10D 108.7 . . ?
O13 C104 H10E 108.7 . . ?
O13 C104 C105 114.4(7) . . ?
H10D C104 H10E 107.6 . . ?
C105 C104 H10D 108.7 . . ?
C105 C104 H10E 108.7 . . ?
C106 C105 C104 125.1(8) . . ?
C106 C105 C110 120.0(9) . . ?
C110 C105 C104 114.7(9) . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.2(10) . . ?
C107 C106 H106 119.9 . . ?
C106 C107 H107 119.0 . . ?
C106 C107 C108 121.9(12) . . ?
C108 C107 H107 119.0 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.8(11) . . ?
C109 C108 H108 120.1 . . ?
C108 C109 H109 120.1 . . ?
C108 C109 C110 119.8(12) . . ?
C110 C109 H109 120.1 . . ?
C105 C110 H110 121.0 . . ?
C109 C110 C105 118.0(11) . . ?
C109 C110 H110 121.0 . . ?
O14 C111 H11A 108.8 . . ?
O14 C111 H11B 108.8 . . ?
O14 C111 C112 113.8(7) . . ?
H11A C111 H11B 107.7 . . ?
C112 C111 H11A 108.8 . . ?
C112 C111 H11B 108.8 . . ?
C113 C112 C111 125.4(8) . . ?
C113 C112 C117 118.8(9) . . ?
C117 C112 C111 115.8(9) . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.5(11) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 120.6 . . ?
C115 C114 C113 118.9(13) . . ?
C115 C114 H114 120.6 . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.4(11) . . ?
C116 C115 H115 119.3 . . ?
C115 C116 H116 120.4 . . ?
C115 C116 C117 119.1(12) . . ?
C117 C116 H116 120.5 . . ?
C112 C117 H117 119.5 . . ?
C116 C117 C112 121.1(12) . . ?
C116 C117 H117 119.4 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
C76 C79' H79D 109.5 . . ?
C76 C79' H79E 109.4 . . ?
C76 C79' H79F 109.5 . . ?
H79D C79' H79E 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
O1A C1A H1AA 108.5 . . ?
O1A C1A H1AB 108.5 . . ?
O1A C1A C2A 115.2(18) . . ?
H1AA C1A H1AB 107.5 . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.4 . . ?
C3A C2A C1A 119.4(12) . . ?
C3A C2A C7A 120.0 . . ?
C7A C2A C1A 120.5(12) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
H13D C138 H13E 109.4 . . ?
H13D C138 H13F 109.4 . . ?
H13E C138 H13F 109.4 . . ?
C139 C138 H13D 109.5 . . ?
C139 C138 H13E 109.5 . . ?
C139 C138 H13F 109.5 . . ?
C140 C139 C138 121.2(7) . . ?
C140 C139 C144 120.0 . . ?
C144 C139 C138 118.7(7) . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C141 C142 C143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C139 C144 H144 120.0 . . ?
C143 C144 C139 120.0 . . ?
C143 C144 H144 120.0 . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B H1BA 108.8 . . ?
O1B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B O1B 112.8(13) . . ?
C2B C1B H1BA 108.9 . . ?
C2B C1B H1BB 109.2 . . ?
C3B C2B C1B 128.7(15) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1B 111.2(15) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C126 C125 H12D 109.4 . . ?
C126 C125 H12E 109.5 . . ?
C126 C125 H12F 109.5 . . ?
C127 C126 C125 117.7(12) . . ?
C127 C126 C131 120.0 . . ?
C131 C126 C125 122.3(12) . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C126 C131 H131 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
H11C C118 H11D 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C119 C118 H11C 109.4 . . ?
C119 C118 H11D 109.7 . . ?
C119 C118 H11E 109.3 . . ?
C118 C119 C120 124.2(17) . . ?
C118 C119 C124 115.4(17) . . ?
C120 C119 C124 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C119 C124 H124 120.0 . . ?
C123 C124 C119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C3N N5 C1N 110.8(17) . . ?
C3N N5 C5N 109(2) . . ?
C5N N5 C1N 119(2) . . ?
N5 C1N H1NA 109.9 . . ?
N5 C1N H1NB 108.4 . . ?
N5 C1N C2N 111.6(16) . . ?
H1NA C1N H1NB 107.9 . . ?
C2N C1N H1NA 108.8 . . ?
C2N C1N H1NB 110.2 . . ?
C1N C2N H2NA 116.0 . . ?
C1N C2N H2NB 117.2 . . ?
C1N C2N H2NC 117.9 . . ?
H2NA C2N H2NB 101.4 . . ?
H2NA C2N H2NC 100.8 . . ?
H2NB C2N H2NC 100.8 . . ?
N5 C3N H3NA 107.1 . . ?
N5 C3N H3NB 107.1 . . ?
H3NA C3N H3NB 106.8 . . ?
C4N C3N N5 121(2) . . ?
C4N C3N H3NA 106.2 . . ?
C4N C3N H3NB 107.6 . . ?
C3N C4N H4NA 111.0 . . ?
C3N C4N H4NB 110.4 . . ?
C3N C4N H4NC 109.4 . . ?
H4NA C4N H4NB 108.7 . . ?
H4NA C4N H4NC 108.5 . . ?
H4NB C4N H4NC 108.8 . . ?
N5 C5N H5NA 107.8 . . ?
N5 C5N H5NB 108.1 . . ?
H5NA C5N H5NB 107.4 . . ?
C6N C5N N5 116(2) . . ?
C6N C5N H5NA 107.9 . . ?
C6N C5N H5NB 109.3 . . ?
C5N C6N H6NA 111.6 . . ?
C5N C6N H6NB 111.3 . . ?
C5N C6N H6NC 113.2 . . ?
H6NA C6N H6NB 107.0 . . ?
H6NA C6N H6NC 107.0 . . ?
H6NB C6N H6NC 106.4 . . ?
N4 C133 C132 164(5) . . ?
C134 C134 H134 124.4 2 . ?
C135 C134 C134 111(3) . 2 ?
C135 C134 H134 124.2 . . ?
C134 C135 H135 124.3 . . ?
C136 C135 C134 111(5) . . ?
C136 C135 H135 124.3 . . ?
C135 C136 C136 131(4) . 2 ?
C135 C136 H136 114.6 . . ?
C136 C136 H136 114.6 2 . ?

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 Mg4 O3 C32 -169.9(7) . . . . ?
Mg1 Mg4 O7 Mg2 -166.6(3) . . . . ?
Mg1 Mg4 O7 C64 24.3(5) . . . . ?
Mg1 Mg4 O11 Mg3 -72.4(3) . . . . ?
Mg1 Mg4 O11 C96 117.9(5) . . . . ?
Mg1 Mg4 O13 C104 -22.9(6) . . . . ?
Mg1 Mg4 O14 C111 -120.2(5) . . . . ?
Mg1 Mg4 O15 C97 170.8(6) . . . . ?
Mg1 O1 C1 C2 -134.4(7) . . . . ?
Mg1 O1 C1 C6 46.4(10) . . . . ?
Mg1 O2 C16 C17 -126.0(6) . . . . ?
Mg1 O2 C16 C21 52.0(8) . . . . ?
Mg1 O3 C32 O4 175.3(6) . . . . ?
Mg1 O3 C32 C31 -6.2(8) . . . . ?
Mg1 O8 C64 O7 -23.8(12) . . . . ?
Mg1 O8 C64 C63 155.9(6) . . . . ?
Mg1 N3 C3AA C6 59.5(7) . . . . ?
Mg1 N3 C22 C21 56.8(6) . . . . ?
Mg1 N3 C31 C32 28.4(7) . . . . ?
Mg2 Mg4 O3 Mg1 -70.3(3) . . . . ?
Mg2 Mg4 O3 C32 119.8(5) . . . . ?
Mg2 Mg4 O7 C64 -169.1(7) . . . . ?
Mg2 Mg4 O11 Mg3 -167.9(3) . . . . ?
Mg2 Mg4 O11 C96 22.4(5) . . . . ?
Mg2 Mg4 O13 C104 167.3(5) . . . . ?
Mg2 Mg4 O14 C111 -26.0(6) . . . . ?
Mg2 Mg4 O15 C97 -115.6(6) . . . . ?
Mg2 O5 C33 C34 -140.0(7) . . . . ?
Mg2 O5 C33 C38 40.5(10) . . . . ?
Mg2 O6 C48 C49 -128.4(7) . . . . ?
Mg2 O6 C48 C53 50.5(9) . . . . ?
Mg2 O7 C64 O8 172.6(5) . . . . ?
Mg2 O7 C64 C63 -7.1(8) . . . . ?
Mg2 O12 C96 O11 -26.0(13) . . . . ?
Mg2 O12 C96 C95 155.0(6) . . . . ?
Mg2 N2 C39 C38 60.1(8) . . . . ?
Mg2 N2 C54 C53 58.5(7) . . . . ?
Mg2 N2 C63 C64 32.0(7) . . . . ?
Mg3 Mg4 O3 Mg1 -167.0(3) . . . . ?
Mg3 Mg4 O3 C32 23.1(5) . . . . ?
Mg3 Mg4 O7 Mg2 -70.2(3) . . . . ?
Mg3 Mg4 O7 C64 120.7(5) . . . . ?
Mg3 Mg4 O11 C96 -169.7(7) . . . . ?
Mg3 Mg4 O13 C104 -118.1(5) . . . . ?
Mg3 Mg4 O14 C111 163.9(5) . . . . ?
Mg3 Mg4 O15 C97 -20.2(7) . . . . ?
Mg3 O4 C32 O3 -29.3(12) . . . . ?
Mg3 O4 C32 C31 152.2(6) . . . . ?
Mg3 O9 C65 C66 -130.2(8) . . . . ?
Mg3 O9 C65 C70 53.6(10) . . . . ?
Mg3 O10 C80 C81 -127.2(7) . . . . ?
Mg3 O10 C80 C85 51.3(8) . . . . ?
Mg3 O11 C96 O12 174.7(6) . . . . ?
Mg3 O11 C96 C95 -6.2(8) . . . . ?
Mg3 N1 C71 C70 63.7(8) . . . . ?
Mg3 N1 C86 C85 59.3(6) . . . . ?
Mg3 N1 C95 C96 29.9(7) . . . . ?
Mg4 Mg1 O1 C1 80.0(7) . . . . ?
Mg4 Mg1 O2 C16 -146.9(5) . . . . ?
Mg4 Mg1 O3 C32 170.9(6) . . . . ?
Mg4 Mg1 O8 C64 31.1(7) . . . . ?
Mg4 Mg1 N3 C3AA -161.9(4) . . . . ?
Mg4 Mg1 N3 C22 75.6(4) . . . . ?
Mg4 Mg1 N3 C31 -38.1(5) . . . . ?
Mg4 Mg2 O5 C33 86.8(7) . . . . ?
Mg4 Mg2 O6 C48 -143.5(5) . . . . ?
Mg4 Mg2 O7 C64 170.2(6) . . . . ?
Mg4 Mg2 O12 C96 31.9(8) . . . . ?
Mg4 Mg2 N2 C39 -164.1(5) . . . . ?
Mg4 Mg2 N2 C54 74.0(5) . . . . ?
Mg4 Mg2 N2 C63 -43.0(5) . . . . ?
Mg4 Mg3 O4 C32 34.6(7) . . . . ?
Mg4 Mg3 O9 C65 80.4(7) . . . . ?
Mg4 Mg3 O10 C80 -146.8(5) . . . . ?
Mg4 Mg3 O11 C96 170.8(6) . . . . ?
Mg4 Mg3 N1 C71 -163.8(4) . . . . ?
Mg4 Mg3 N1 C86 75.5(4) . . . . ?
Mg4 Mg3 N1 C95 -39.9(5) . . . . ?
Mg4 O3 C32 O4 -14.6(10) . . . . ?
Mg4 O3 C32 C31 163.8(5) . . . . ?
Mg4 O7 C64 O8 -18.2(10) . . . . ?
Mg4 O7 C64 C63 162.2(5) . . . . ?
Mg4 O11 C96 O12 -15.4(10) . . . . ?
Mg4 O11 C96 C95 163.7(5) . . . . ?
Mg4 O13 C104 C105 -121.7(6) . . . . ?
Mg4 O14 C111 C112 -126.3(6) . . . . ?
Mg4 O15 C97 C98 -121.1(9) . . . . ?
O1 Mg1 Mg4 Mg2 40.8(3) . . . . ?
O1 Mg1 Mg4 Mg3 -66.1(3) . . . . ?
O1 Mg1 Mg4 O3 -78.9(4) . . . . ?
O1 Mg1 Mg4 O7 47.8(3) . . . . ?
O1 Mg1 Mg4 O11 -35.6(3) . . . . ?
O1 Mg1 Mg4 O13 -133.4(3) . . . . ?
O1 Mg1 Mg4 O14 148.0(3) . . . . ?
O1 Mg1 Mg4 O15 103.2(4) . . . . ?
O1 Mg1 O2 C16 47.5(6) . . . . ?
O1 Mg1 O3 Mg4 129.0(3) . . . . ?
O1 Mg1 O3 C32 -60.2(6) . . . . ?
O1 Mg1 O8 C64 -113.0(7) . . . . ?
O1 Mg1 N3 C3AA -19.5(5) . . . . ?
O1 Mg1 N3 C22 -142.1(4) . . . . ?
O1 Mg1 N3 C31 104.2(5) . . . . ?
O1 C1 C2 C3 -179.6(7) . . . . ?
O1 C1 C2 C7 -1.1(11) . . . . ?
O1 C1 C6 C3AA 1.8(11) . . . . ?
O1 C1 C6 C5 -179.6(6) . . . . ?
O2 Mg1 Mg4 Mg2 -121.80(17) . . . . ?
O2 Mg1 Mg4 Mg3 131.30(17) . . . . ?
O2 Mg1 Mg4 O3 118.5(3) . . . . ?
O2 Mg1 Mg4 O7 -114.8(2) . . . . ?
O2 Mg1 Mg4 O11 161.8(2) . . . . ?
O2 Mg1 Mg4 O13 64.0(2) . . . . ?
O2 Mg1 Mg4 O14 -14.6(2) . . . . ?
O2 Mg1 Mg4 O15 -59.3(3) . . . . ?
O2 Mg1 O1 C1 -123.1(6) . . . . ?
O2 Mg1 O3 Mg4 -63.6(3) . . . . ?
O2 Mg1 O3 C32 107.2(5) . . . . ?
O2 Mg1 O8 C64 116.1(7) . . . . ?
O2 Mg1 N3 C3AA 110.6(5) . . . . ?
O2 Mg1 N3 C22 -12.0(4) . . . . ?
O2 Mg1 N3 C31 -125.7(5) . . . . ?
O2 C16 C17 C18 -178.6(7) . . . . ?
O2 C16 C17 C23 1.6(12) . . . . ?
O2 C16 C21 C20 177.7(7) . . . . ?
O2 C16 C21 C22 2.8(10) . . . . ?
O3 Mg1 Mg4 Mg2 119.7(3) . . . . ?
O3 Mg1 Mg4 Mg3 12.8(3) . . . . ?
O3 Mg1 Mg4 O7 126.7(3) . . . . ?
O3 Mg1 Mg4 O11 43.3(3) . . . . ?
O3 Mg1 Mg4 O13 -54.5(3) . . . . ?
O3 Mg1 Mg4 O14 -133.1(3) . . . . ?
O3 Mg1 Mg4 O15 -177.9(4) . . . . ?
O3 Mg1 O1 C1 40.7(7) . . . . ?
O3 Mg1 O2 C16 -119.3(5) . . . . ?
O3 Mg1 O8 C64 14.2(8) . . . . ?
O3 Mg1 N3 C3AA -148.0(5) . . . . ?
O3 Mg1 N3 C22 89.5(4) . . . . ?
O3 Mg1 N3 C31 -24.2(4) . . . . ?
O3 Mg4 O7 Mg2 -142.1(2) . . . . ?
O3 Mg4 O7 C64 48.8(5) . . . . ?
O3 Mg4 O11 Mg3 -51.6(3) . . . . ?
O3 Mg4 O11 C96 138.7(5) . . . . ?
O3 Mg4 O13 C104 -47.7(5) . . . . ?
O3 Mg4 O14 C111 -142.3(5) . . . . ?
O3 Mg4 O15 C97 150(4) . . . . ?
O4 Mg3 Mg4 Mg1 -26.58(19) . . . . ?
O4 Mg3 Mg4 Mg2 -132.93(19) . . . . ?
O4 Mg3 Mg4 O3 -19.7(2) . . . . ?
O4 Mg3 Mg4 O7 -103.0(2) . . . . ?
O4 Mg3 Mg4 O11 -144.8(3) . . . . ?
O4 Mg3 Mg4 O13 80.7(2) . . . . ?
O4 Mg3 Mg4 O14 37.6(3) . . . . ?
O4 Mg3 Mg4 O15 159.7(2) . . . . ?
O4 Mg3 O9 C65 137.2(6) . . . . ?
O4 Mg3 O10 C80 148.5(5) . . . . ?
O4 Mg3 O11 Mg4 31.5(3) . . . . ?
O4 Mg3 O11 C96 -157.6(5) . . . . ?
O4 Mg3 N1 C71 -126.2(13) . . . . ?
O4 Mg3 N1 C86 113.0(13) . . . . ?
O4 Mg3 N1 C95 -2.4(16) . . . . ?
O5 Mg2 Mg4 Mg1 -61.2(3) . . . . ?
O5 Mg2 Mg4 Mg3 46.0(3) . . . . ?
O5 Mg2 Mg4 O3 -31.3(3) . . . . ?
O5 Mg2 Mg4 O7 -74.2(4) . . . . ?
O5 Mg2 Mg4 O11 52.4(3) . . . . ?
O5 Mg2 Mg4 O13 109.2(4) . . . . ?
O5 Mg2 Mg4 O14 -128.3(3) . . . . ?
O5 Mg2 Mg4 O15 152.1(3) . . . . ?
O5 Mg2 O6 C48 50.5(7) . . . . ?
O5 Mg2 O7 Mg4 129.3(3) . . . . ?
O5 Mg2 O7 C64 -60.5(5) . . . . ?
O5 Mg2 O12 C96 -107.7(8) . . . . ?
O5 Mg2 N2 C39 -25.6(5) . . . . ?
O5 Mg2 N2 C54 -147.5(5) . . . . ?
O5 Mg2 N2 C63 95.4(5) . . . . ?
O5 C33 C34 C35 -178.0(8) . . . . ?
O5 C33 C34 C40 -0.3(12) . . . . ?
O5 C33 C38 C37 178.7(7) . . . . ?
O5 C33 C38 C39 -0.9(11) . . . . ?
O6 Mg2 Mg4 Mg1 133.83(17) . . . . ?
O6 Mg2 Mg4 Mg3 -118.99(17) . . . . ?
O6 Mg2 Mg4 O3 163.7(2) . . . . ?
O6 Mg2 Mg4 O7 120.8(3) . . . . ?
O6 Mg2 Mg4 O11 -112.6(2) . . . . ?
O6 Mg2 Mg4 O13 -55.8(3) . . . . ?
O6 Mg2 Mg4 O14 66.7(2) . . . . ?
O6 Mg2 Mg4 O15 -12.9(2) . . . . ?
O6 Mg2 O5 C33 -114.0(7) . . . . ?
O6 Mg2 O7 Mg4 -62.2(3) . . . . ?
O6 Mg2 O7 C64 108.1(5) . . . . ?
O6 Mg2 O12 C96 118.4(8) . . . . ?
O6 Mg2 N2 C39 107.4(5) . . . . ?
O6 Mg2 N2 C54 -14.5(5) . . . . ?
O6 Mg2 N2 C63 -131.5(5) . . . . ?
O6 C48 C49 C50 -177.4(7) . . . . ?
O6 C48 C49 C55 1.1(13) . . . . ?
O6 C48 C53 C52 178.2(7) . . . . ?
O6 C48 C53 C54 1.2(11) . . . . ?
O7 Mg2 Mg4 Mg1 13.0(3) . . . . ?
O7 Mg2 Mg4 Mg3 120.2(3) . . . . ?
O7 Mg2 Mg4 O3 42.9(3) . . . . ?
O7 Mg2 Mg4 O11 126.6(3) . . . . ?
O7 Mg2 Mg4 O13 -176.6(4) . . . . ?
O7 Mg2 Mg4 O14 -54.1(3) . . . . ?
O7 Mg2 Mg4 O15 -133.7(3) . . . . ?
O7 Mg2 O5 C33 50.7(7) . . . . ?
O7 Mg2 O6 C48 -116.1(5) . . . . ?
O7 Mg2 O12 C96 14.5(9) . . . . ?
O7 Mg2 N2 C39 -148.7(5) . . . . ?
O7 Mg2 N2 C54 89.3(5) . . . . ?
O7 Mg2 N2 C63 -27.7(5) . . . . ?
O7 Mg4 O3 Mg1 -49.7(3) . . . . ?
O7 Mg4 O3 C32 140.4(5) . . . . ?
O7 Mg4 O11 Mg3 -143.4(3) . . . . ?
O7 Mg4 O11 C96 46.9(5) . . . . ?
O7 Mg4 O13 C104 136(4) . . . . ?
O7 Mg4 O14 C111 -50.7(5) . . . . ?
O7 Mg4 O15 C97 -137.6(6) . . . . ?
O8 Mg1 Mg4 Mg2 -26.20(16) . . . . ?
O8 Mg1 Mg4 Mg3 -133.09(17) . . . . ?
O8 Mg1 Mg4 O3 -145.9(3) . . . . ?
O8 Mg1 Mg4 O7 -19.1(2) . . . . ?
O8 Mg1 Mg4 O11 -102.6(2) . . . . ?
O8 Mg1 Mg4 O13 159.6(2) . . . . ?
O8 Mg1 Mg4 O14 81.0(2) . . . . ?
O8 Mg1 Mg4 O15 36.3(3) . . . . ?
O8 Mg1 O1 C1 137.4(6) . . . . ?
O8 Mg1 O2 C16 147.8(5) . . . . ?
O8 Mg1 O3 Mg4 30.8(3) . . . . ?
O8 Mg1 O3 C32 -158.4(5) . . . . ?
O8 Mg1 N3 C3AA -125.1(12) . . . . ?
O8 Mg1 N3 C22 112.4(13) . . . . ?
O8 Mg1 N3 C31 -1.3(15) . . . . ?
O9 Mg3 Mg4 Mg1 40.4(3) . . . . ?
O9 Mg3 Mg4 Mg2 -65.9(3) . . . . ?
O9 Mg3 Mg4 O3 47.3(3) . . . . ?
O9 Mg3 Mg4 O7 -36.0(4) . . . . ?
O9 Mg3 Mg4 O11 -77.8(4) . . . . ?
O9 Mg3 Mg4 O13 147.6(4) . . . . ?
O9 Mg3 Mg4 O14 104.6(4) . . . . ?
O9 Mg3 Mg4 O15 -133.3(3) . . . . ?
O9 Mg3 O4 C32 -107.5(8) . . . . ?
O9 Mg3 O10 C80 47.7(6) . . . . ?
O9 Mg3 O11 Mg4 128.1(3) . . . . ?
O9 Mg3 O11 C96 -61.0(5) . . . . ?
O9 Mg3 N1 C71 -23.6(5) . . . . ?
O9 Mg3 N1 C86 -144.4(5) . . . . ?
O9 Mg3 N1 C95 100.2(5) . . . . ?
O9 C65 C66 C67 -169.4(9) . . . . ?
O9 C65 C66 C72 6.2(15) . . . . ?
O9 C65 C70 C69 172.4(9) . . . . ?
O9 C65 C70 C71 -8.0(12) . . . . ?
O10 Mg3 Mg4 Mg1 -123.15(17) . . . . ?
O10 Mg3 Mg4 Mg2 130.50(17) . . . . ?
O10 Mg3 Mg4 O3 -116.3(2) . . . . ?
O10 Mg3 Mg4 O7 160.5(2) . . . . ?
O10 Mg3 Mg4 O11 118.6(3) . . . . ?
O10 Mg3 Mg4 O13 -15.9(2) . . . . ?
O10 Mg3 Mg4 O14 -59.0(3) . . . . ?
O10 Mg3 Mg4 O15 63.2(2) . . . . ?
O10 Mg3 O4 C32 120.4(8) . . . . ?
O10 Mg3 O9 C65 -121.7(6) . . . . ?
O10 Mg3 O11 Mg4 -64.3(3) . . . . ?
O10 Mg3 O11 C96 106.6(5) . . . . ?
O10 Mg3 N1 C71 107.5(5) . . . . ?
O10 Mg3 N1 C86 -13.3(4) . . . . ?
O10 Mg3 N1 C95 -128.7(5) . . . . ?
O10 C80 C81 C82 179.5(7) . . . . ?
O10 C80 C81 C87 -3.3(12) . . . . ?
O10 C80 C85 C84 -179.8(6) . . . . ?
O10 C80 C85 C86 3.7(10) . . . . ?
O11 Mg3 Mg4 Mg1 118.2(3) . . . . ?
O11 Mg3 Mg4 Mg2 11.9(3) . . . . ?
O11 Mg3 Mg4 O3 125.1(3) . . . . ?
O11 Mg3 Mg4 O7 41.8(3) . . . . ?
O11 Mg3 Mg4 O13 -134.5(3) . . . . ?
O11 Mg3 Mg4 O14 -177.6(4) . . . . ?
O11 Mg3 Mg4 O15 -55.5(3) . . . . ?
O11 Mg3 O4 C32 17.1(8) . . . . ?
O11 Mg3 O9 C65 42.2(7) . . . . ?
O11 Mg3 O10 C80 -118.7(5) . . . . ?
O11 Mg3 N1 C71 -149.4(5) . . . . ?
O11 Mg3 N1 C86 89.9(4) . . . . ?
O11 Mg3 N1 C95 -25.5(4) . . . . ?
O11 Mg4 O3 Mg1 -141.9(2) . . . . ?
O11 Mg4 O3 C32 48.3(5) . . . . ?
O11 Mg4 O7 Mg2 -50.0(3) . . . . ?
O11 Mg4 O7 C64 141.0(5) . . . . ?
O11 Mg4 O13 C104 -139.8(5) . . . . ?
O11 Mg4 O14 C111 142(4) . . . . ?
O11 Mg4 O15 C97 -45.5(6) . . . . ?
O12 Mg2 Mg4 Mg1 -131.79(18) . . . . ?
O12 Mg2 Mg4 Mg3 -24.62(18) . . . . ?
O12 Mg2 Mg4 O3 -102.0(2) . . . . ?
O12 Mg2 Mg4 O7 -144.8(3) . . . . ?
O12 Mg2 Mg4 O11 -18.2(2) . . . . ?
O12 Mg2 Mg4 O13 38.5(3) . . . . ?
O12 Mg2 Mg4 O14 161.1(2) . . . . ?
O12 Mg2 Mg4 O15 81.5(2) . . . . ?
O12 Mg2 O5 C33 146.2(7) . . . . ?
O12 Mg2 O6 C48 151.4(5) . . . . ?
O12 Mg2 O7 Mg4 31.6(3) . . . . ?
O12 Mg2 O7 C64 -158.2(5) . . . . ?
O12 Mg2 N2 C39 -137.1(13) . . . . ?
O12 Mg2 N2 C54 101.0(14) . . . . ?
O12 Mg2 N2 C63 -16.1(16) . . . . ?
O13 Mg4 O3 Mg1 130.5(3) . . . . ?
O13 Mg4 O3 C32 -39.3(5) . . . . ?
O13 Mg4 O7 Mg2 34(4) . . . . ?
O13 Mg4 O7 C64 -135(4) . . . . ?
O13 Mg4 O11 Mg3 40.0(3) . . . . ?
O13 Mg4 O11 C96 -129.7(5) . . . . ?
O13 Mg4 O14 C111 125.9(5) . . . . ?
O13 Mg4 O15 C97 42.0(6) . . . . ?
O13 C104 C105 C106 -13.7(13) . . . . ?
O13 C104 C105 C110 171.8(8) . . . . ?
O14 Mg4 O3 Mg1 41.3(3) . . . . ?
O14 Mg4 O3 C32 -128.6(5) . . . . ?
O14 Mg4 O7 Mg2 130.7(3) . . . . ?
O14 Mg4 O7 C64 -38.3(5) . . . . ?
O14 Mg4 O11 Mg3 24(4) . . . . ?
O14 Mg4 O11 C96 -146(4) . . . . ?
O14 Mg4 O13 C104 39.3(5) . . . . ?
O14 Mg4 O15 C97 131.3(6) . . . . ?
O14 C111 C112 C113 -5.8(13) . . . . ?
O14 C111 C112 C117 176.8(8) . . . . ?
O15 Mg4 O3 Mg1 23(4) . . . . ?
O15 Mg4 O3 C32 -147(4) . . . . ?
O15 Mg4 O7 Mg2 40.8(3) . . . . ?
O15 Mg4 O7 C64 -128.2(5) . . . . ?
O15 Mg4 O11 Mg3 129.2(3) . . . . ?
O15 Mg4 O11 C96 -40.5(5) . . . . ?
O15 Mg4 O13 C104 129.3(5) . . . . ?
O15 Mg4 O14 C111 36.7(5) . . . . ?
O15 C97 C98 C99 176.4(7) . . . . ?
O15 C97 C98 C103 -12.4(13) . . . . ?
N1 Mg3 Mg4 Mg1 145.98(19) . . . . ?
N1 Mg3 Mg4 Mg2 39.63(19) . . . . ?
N1 Mg3 Mg4 O3 152.8(2) . . . . ?
N1 Mg3 Mg4 O7 69.6(2) . . . . ?
N1 Mg3 Mg4 O11 27.8(3) . . . . ?
N1 Mg3 Mg4 O13 -106.8(2) . . . . ?
N1 Mg3 Mg4 O14 -149.9(3) . . . . ?
N1 Mg3 Mg4 O15 -27.7(3) . . . . ?
N1 Mg3 O4 C32 -5.6(18) . . . . ?
N1 Mg3 O9 C65 -31.9(6) . . . . ?
N1 Mg3 O10 C80 -40.5(5) . . . . ?
N1 Mg3 O11 Mg4 -152.8(3) . . . . ?
N1 Mg3 O11 C96 18.0(5) . . . . ?
N1 C95 C96 O11 -17.6(9) . . . . ?
N1 C95 C96 O12 161.6(7) . . . . ?
N2 Mg2 Mg4 Mg1 42.8(2) . . . . ?
N2 Mg2 Mg4 Mg3 150.01(19) . . . . ?
N2 Mg2 Mg4 O3 72.7(2) . . . . ?
N2 Mg2 Mg4 O7 29.8(3) . . . . ?
N2 Mg2 Mg4 O11 156.4(2) . . . . ?
N2 Mg2 Mg4 O13 -146.8(3) . . . . ?
N2 Mg2 Mg4 O14 -24.3(3) . . . . ?
N2 Mg2 Mg4 O15 -103.9(2) . . . . ?
N2 Mg2 O5 C33 -23.7(7) . . . . ?
N2 Mg2 O6 C48 -38.4(6) . . . . ?
N2 Mg2 O7 Mg4 -150.6(3) . . . . ?
N2 Mg2 O7 C64 19.6(5) . . . . ?
N2 Mg2 O12 C96 3.1(19) . . . . ?
N2 C63 C64 O7 -18.5(9) . . . . ?
N2 C63 C64 O8 161.8(6) . . . . ?
N3 Mg1 Mg4 Mg2 146.73(18) . . . . ?
N3 Mg1 Mg4 Mg3 39.83(19) . . . . ?
N3 Mg1 Mg4 O3 27.0(3) . . . . ?
N3 Mg1 Mg4 O7 153.8(2) . . . . ?
N3 Mg1 Mg4 O11 70.4(2) . . . . ?
N3 Mg1 Mg4 O13 -27.5(2) . . . . ?
N3 Mg1 Mg4 O14 -106.0(2) . . . . ?
N3 Mg1 Mg4 O15 -150.8(3) . . . . ?
N3 Mg1 O1 C1 -32.2(6) . . . . ?
N3 Mg1 O2 C16 -41.2(5) . . . . ?
N3 Mg1 O3 Mg4 -153.4(3) . . . . ?
N3 Mg1 O3 C32 17.4(5) . . . . ?
N3 Mg1 O8 C64 -8.2(17) . . . . ?
N3 C3AA C6 C1 -57.3(9) . . . . ?
N3 C3AA C6 C5 124.1(7) . . . . ?
N3 C31 C32 O3 -16.7(10) . . . . ?
N3 C31 C32 O4 161.8(6) . . . . ?
C1 C2 C3 C4 0.5(13) . . . . ?
C1 C2 C7 C8 60.6(11) . . . . ?
C1 C2 C7 C9 -63.6(11) . . . . ?
C1 C2 C7 C10 -178.0(9) . . . . ?
C2 C1 C6 C3AA -177.4(7) . . . . ?
C2 C1 C6 C5 1.2(11) . . . . ?
C2 C3 C4 C5 -1.4(13) . . . . ?
C2 C3 C4 C11 177.9(8) . . . . ?
C3 C2 C7 C8 -120.8(10) . . . . ?
C3 C2 C7 C9 114.9(10) . . . . ?
C3 C2 C7 C10 0.5(13) . . . . ?
C3 C4 C5 C6 2.1(12) . . . . ?
C3 C4 C11 C12 18.7(14) . . . . ?
C3 C4 C11 C13 141.6(12) . . . . ?
C3 C4 C11 C14 -104.5(12) . . . . ?
C3AA N3 C22 C21 -66.8(8) . . . . ?
C3AA N3 C31 C32 152.0(6) . . . . ?
C4 C5 C6 C1 -2.1(12) . . . . ?
C4 C5 C6 C3AA 176.5(7) . . . . ?
C5 C4 C11 C12 -162.1(11) . . . . ?
C5 C4 C11 C13 -39.2(14) . . . . ?
C5 C4 C11 C14 74.8(13) . . . . ?
C6 C1 C2 C3 -0.4(11) . . . . ?
C6 C1 C2 C7 178.1(8) . . . . ?
C7 C2 C3 C4 -178.0(9) . . . . ?
C11 C4 C5 C6 -177.2(8) . . . . ?
C16 C17 C18 C19 -0.7(12) . . . . ?
C16 C17 C23 C24 175.4(9) . . . . ?
C16 C17 C23 C25 -69.3(10) . . . . ?
C16 C17 C23 C26 54.1(11) . . . . ?
C16 C21 C22 N3 -63.5(9) . . . . ?
C17 C16 C21 C20 -4.2(11) . . . . ?
C17 C16 C21 C22 -179.1(7) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
C17 C18 C19 C27 177.7(7) . . . . ?
C18 C17 C23 C24 -4.5(13) . . . . ?
C18 C17 C23 C25 110.8(8) . . . . ?
C18 C17 C23 C26 -125.8(9) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C18 C19 C27 C28 -49.5(10) . . . . ?
C18 C19 C27 C29 -168.3(7) . . . . ?
C18 C19 C27 C30 70.9(9) . . . . ?
C19 C20 C21 C16 2.2(11) . . . . ?
C19 C20 C21 C22 177.2(7) . . . . ?
C20 C19 C27 C28 129.4(8) . . . . ?
C20 C19 C27 C29 10.6(12) . . . . ?
C20 C19 C27 C30 -110.1(9) . . . . ?
C20 C21 C22 N3 121.4(7) . . . . ?
C21 C16 C17 C18 3.4(11) . . . . ?
C21 C16 C17 C23 -176.5(7) . . . . ?
C22 N3 C3AA C6 -179.3(6) . . . . ?
C22 N3 C31 C32 -86.8(7) . . . . ?
C23 C17 C18 C19 179.2(8) . . . . ?
C27 C19 C20 C21 -178.3(7) . . . . ?
C31 N3 C3AA C6 -60.7(8) . . . . ?
C31 N3 C22 C21 170.8(6) . . . . ?
C33 C34 C35 C36 0.5(15) . . . . ?
C33 C34 C40 C41 -62.1(12) . . . . ?
C33 C34 C40 C42 177.0(9) . . . . ?
C33 C34 C40 C43 56.9(11) . . . . ?
C33 C38 C39 N2 -51.0(10) . . . . ?
C34 C33 C38 C37 -0.8(12) . . . . ?
C34 C33 C38 C39 179.6(8) . . . . ?
C34 C35 C36 C37 -3.2(16) . . . . ?
C34 C35 C36 C44 179.9(12) . . . . ?
C35 C34 C40 C41 115.6(10) . . . . ?
C35 C34 C40 C42 -5.3(14) . . . . ?
C35 C34 C40 C43 -125.4(10) . . . . ?
C35 C36 C37 C38 3.9(15) . . . . ?
C35 C36 C44 C45 -90.2(19) . . . . ?
C35 C36 C44 C46 158.9(19) . . . . ?
C35 C36 C44 C47 26(2) . . . . ?
C36 C37 C38 C33 -2.0(14) . . . . ?
C36 C37 C38 C39 177.6(9) . . . . ?
C37 C36 C44 C45 93.0(18) . . . . ?
C37 C36 C44 C46 -18(2) . . . . ?
C37 C36 C44 C47 -150.7(14) . . . . ?
C37 C38 C39 N2 129.3(8) . . . . ?
C38 C33 C34 C35 1.5(12) . . . . ?
C38 C33 C34 C40 179.2(8) . . . . ?
C39 N2 C54 C53 -64.8(8) . . . . ?
C39 N2 C63 C64 154.3(6) . . . . ?
C40 C34 C35 C36 -177.2(10) . . . . ?
C44 C36 C37 C38 -179.2(11) . . . . ?
C48 C49 C50 C51 -1.7(13) . . . . ?
C48 C49 C55 C56 57.6(11) . . . . ?
C48 C49 C55 C57 -62.4(11) . . . . ?
C48 C49 C55 C58 176.7(9) . . . . ?
C48 C53 C54 N2 -61.7(9) . . . . ?
C49 C48 C53 C52 -2.9(12) . . . . ?
C49 C48 C53 C54 -179.9(8) . . . . ?
C49 C50 C51 C52 -1.4(13) . . . . ?
C49 C50 C51 C59 -179.8(9) . . . . ?
C50 C49 C55 C56 -123.9(9) . . . . ?
C50 C49 C55 C57 116.0(9) . . . . ?
C50 C49 C55 C58 -4.9(13) . . . . ?
C50 C51 C52 C53 2.3(12) . . . . ?
C50 C51 C59 C60 -49.6(12) . . . . ?
C50 C51 C59 C61 -169.3(8) . . . . ?
C50 C51 C59 C62 69.3(11) . . . . ?
C51 C52 C53 C48 -0.3(12) . . . . ?
C51 C52 C53 C54 176.8(8) . . . . ?
C52 C51 C59 C60 132.1(10) . . . . ?
C52 C51 C59 C61 12.5(13) . . . . ?
C52 C51 C59 C62 -109.0(11) . . . . ?
C52 C53 C54 N2 121.3(7) . . . . ?
C53 C48 C49 C50 3.8(12) . . . . ?
C53 C48 C49 C55 -177.8(8) . . . . ?
C54 N2 C39 C38 -178.8(6) . . . . ?
C54 N2 C63 C64 -85.1(7) . . . . ?
C55 C49 C50 C51 179.9(8) . . . . ?
C59 C51 C52 C53 -179.3(8) . . . . ?
C63 N2 C39 C38 -59.0(8) . . . . ?
C63 N2 C54 C53 174.4(6) . . . . ?
C65 C66 C67 C68 -7.2(16) . . . . ?
C65 C66 C72 C73 -70.9(17) . . . . ?
C65 C66 C72 C74 165.1(14) . . . . ?
C65 C66 C72 C75 52.3(15) . . . . ?
C65 C70 C71 N1 -53.7(11) . . . . ?
C66 C65 C70 C69 -4.0(13) . . . . ?
C66 C65 C70 C71 175.6(8) . . . . ?
C66 C67 C68 C69 4.4(17) . . . . ?
C66 C67 C68 C76 -179.6(13) . . . . ?
C67 C66 C72 C73 104.8(16) . . . . ?
C67 C66 C72 C74 -19(2) . . . . ?
C67 C66 C72 C75 -132.0(11) . . . . ?
C67 C68 C69 C70 -1.5(18) . . . . ?
C67 C68 C76 C77 -149.7(15) . . . . ?
C67 C68 C76 C78 31(2) . . . . ?
C67 C68 C76 C79 122.1(17) . . . . ?
C67 C68 C76 C79' -62.7(15) . . . . ?
C68 C69 C70 C65 1.4(17) . . . . ?
C68 C69 C70 C71 -178.1(11) . . . . ?
C69 C68 C76 C77 26(2) . . . . ?
C69 C68 C76 C78 -153.5(15) . . . . ?
C69 C68 C76 C79 -62(2) . . . . ?
C69 C68 C76 C79' 113.0(15) . . . . ?
C69 C70 C71 N1 125.9(9) . . . . ?
C70 C65 C66 C67 6.9(14) . . . . ?
C70 C65 C66 C72 -177.5(11) . . . . ?
C71 N1 C86 C85 -62.7(8) . . . . ?
C71 N1 C95 C96 153.0(6) . . . . ?
C72 C66 C67 C68 177.1(12) . . . . ?
C76 C68 C69 C70 -177.3(13) . . . . ?
C80 C81 C82 C83 0.7(13) . . . . ?
C80 C81 C87 C88 58.3(10) . . . . ?
C80 C81 C87 C89 -63.2(11) . . . . ?
C80 C81 C87 C90 176.9(10) . . . . ?
C80 C85 C86 N1 -64.8(8) . . . . ?
C81 C80 C85 C84 -1.2(10) . . . . ?
C81 C80 C85 C86 -177.7(7) . . . . ?
C81 C82 C83 C84 -1.9(12) . . . . ?
C81 C82 C83 C91 -179.7(8) . . . . ?
C82 C81 C87 C88 -124.5(9) . . . . ?
C82 C81 C87 C89 114.0(9) . . . . ?
C82 C81 C87 C90 -5.9(13) . . . . ?
C82 C83 C84 C85 1.6(11) . . . . ?
C82 C83 C91 C92 -168.7(8) . . . . ?
C82 C83 C91 C93 72.4(10) . . . . ?
C82 C83 C91 C94 -47.9(10) . . . . ?
C83 C84 C85 C80 -0.1(11) . . . . ?
C83 C84 C85 C86 176.3(7) . . . . ?
C84 C83 C91 C92 13.8(12) . . . . ?
C84 C83 C91 C93 -105.1(9) . . . . ?
C84 C83 C91 C94 134.5(8) . . . . ?
C84 C85 C86 N1 118.7(7) . . . . ?
C85 C80 C81 C82 0.9(11) . . . . ?
C85 C80 C81 C87 178.2(7) . . . . ?
C86 N1 C71 C70 -176.4(7) . . . . ?
C86 N1 C95 C96 -86.0(7) . . . . ?
C87 C81 C82 C83 -176.6(8) . . . . ?
C91 C83 C84 C85 179.3(7) . . . . ?
C95 N1 C71 C70 -56.8(9) . . . . ?
C95 N1 C86 C85 174.4(5) . . . . ?
C97 C98 C99 C100 170.7(11) . . . . ?
C97 C98 C103 C102 -171.9(10) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C104 C105 C106 C107 -177.5(9) . . . . ?
C104 C105 C110 C109 -179.7(11) . . . . ?
C105 C106 C107 C108 0.6(19) . . . . ?
C106 C105 C110 C109 5.5(17) . . . . ?
C106 C107 C108 C109 0(2) . . . . ?
C107 C108 C109 C110 3(2) . . . . ?
C108 C109 C110 C105 -5(2) . . . . ?
C110 C105 C106 C107 -3.3(16) . . . . ?
C111 C112 C113 C114 179.0(10) . . . . ?
C111 C112 C117 C116 -178.0(12) . . . . ?
C112 C113 C114 C115 2.9(19) . . . . ?
C113 C112 C117 C116 4.4(18) . . . . ?
C113 C114 C115 C116 -3(2) . . . . ?
C114 C115 C116 C117 4(2) . . . . ?
C115 C116 C117 C112 -4(2) . . . . ?
C117 C112 C113 C114 -3.6(17) . . . . ?
O1A C1A C2A C3A 55(2) . . . . ?
O1A C1A C2A C7A -121.1(15) . . . . ?
C1A C2A C3A C4A -176.0(16) . . . . ?
C1A C2A C7A C6A 176.0(16) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C138 C139 C140 C141 -176.1(16) . . . . ?
C138 C139 C144 C143 176.2(16) . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C140 C139 C144 C143 0.0 . . . . ?
C140 C141 C142 C143 0.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C139 0.0 . . . . ?
C144 C139 C140 C141 0.0 . . . . ?
O1B C1B C2B C3B -85.0(19) . . . . ?
O1B C1B C2B C7B 92.6(18) . . . . ?
C1B C2B C3B C4B 177.4(9) . . . . ?
C1B C2B C7B C6B -177.8(8) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C125 C126 C127 C128 -179.5(8) . . . . ?
C125 C126 C131 C130 179.4(8) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C131 C126 C127 C128 0.0 . . . . ?
C118 C119 C120 C121 -171.8(14) . . . . ?
C118 C119 C124 C123 172.5(13) . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C124 C119 C120 C121 0.0 . . . . ?
C1N N5 C3N C4N 93(3) . . . . ?
C1N N5 C5N C6N -54(4) . . . . ?
C3N N5 C1N C2N -23(3) . . . . ?
C3N N5 C5N C6N 74(3) . . . . ?
C5N N5 C1N C2N 104(3) . . . . ?
C5N N5 C3N C4N -40(3) . . . . ?
C134 C134 C135 C136 21(4) 2 . . . ?
C134 C135 C136 C136 -33(6) . . . 2 ?

_olex2_date_sample_data_collection 1365740971.38
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 988262'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C120 H165 Mg4 N3 O15'
_chemical_formula_sum            'C120 H165 Mg4 N3 O15'
_chemical_formula_weight         1986.79
_chemical_absolute_configuration unk
_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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z'
5 '-x, -x+y, -z'
6 'x-y, -y, -z'

_cell_length_a                   21.817(3)
_cell_length_b                   21.817(3)
_cell_length_c                   16.960(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6991.1(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.4680
_cell_measurement_theta_min      3.0889
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   17.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305 -128.0000  -65.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -77.0000  -30.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0006821000
_diffrn_orient_matrix_UB_12      0.0321395000
_diffrn_orient_matrix_UB_13      0.0026397000
_diffrn_orient_matrix_UB_21      0.0375220000
_diffrn_orient_matrix_UB_22      0.0193615000
_diffrn_orient_matrix_UB_23      0.0004808000
_diffrn_orient_matrix_UB_31      0.0002993000
_diffrn_orient_matrix_UB_32      0.0022013000
_diffrn_orient_matrix_UB_33      -0.0416995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4669
_reflns_number_total             10342
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.8(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 C34-H5
 1.992074 with sigma of 0.02
 Mg4-H5
 2.735796 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C20(H20), C3(H3), C34(H34), C39(H39), C18(H18), C40(H40), C36(H36),
 C37(H37), C38(H38)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C33(H33A,H33B,H33C), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C),
 C29(H29A,H29B,H29C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mg1 Mg 0.50478(5) 0.20349(5) 0.16683(6) 0.0515(3) Uani 1 d . . 1 . . .
Mg4 Mg 0.6667 0.3333 0.25875(10) 0.0477(4) Uani 1 d . . 3 DS T P
O5 O 0.75114(10) 0.34941(11) 0.33128(11) 0.0633(6) Uani 1 d . . 1 D . .
H5 H 0.7741(4) 0.3265(4) 0.3273(13) 0.095 Uiso 1 d . . 1 DR . .
O2 O 0.46834(10) 0.17087(10) 0.27253(12) 0.0595(6) Uani 1 d . . 1 . . .
O1 O 0.47362(9) 0.16352(10) 0.06403(11) 0.0533(6) Uani 1 d . . 1 . . .
O3 O 0.57793(9) 0.30968(9) 0.18763(11) 0.0504(5) Uani 1 d . . 1 . . .
O4 O 0.59709(9) 0.41930(9) 0.17307(11) 0.0506(5) Uani 1 d . . 1 . . .
N1 N 0.43829(12) 0.25333(13) 0.15236(16) 0.0588(8) Uani 1 d . . 1 . . .
C8 C 0.52911(15) 0.16058(15) -0.09082(17) 0.0550(8) Uani 1 d . . 1 . . .
C31 C 0.55974(14) 0.35460(15) 0.16478(17) 0.0500(8) Uani 1 d . . 1 . . .
C1 C 0.45076(14) 0.18380(15) 0.00347(19) 0.0525(8) Uani 1 d . . 1 . . .
C32 C 0.48814(15) 0.32543(16) 0.12373(19) 0.0558(9) Uani 1 d . . 1 . . .
H32 H 0.4970 0.3196 0.0683 0.067 Uiso 1 calc . . 1 R . .
C9 C 0.59727(15) 0.21177(17) -0.04754(19) 0.0598(9) Uani 1 d . . 1 . . .
H9A H 0.6119 0.2594 -0.0633 0.090 Uiso 1 calc . . 1 GR . .
H9B H 0.6337 0.2010 -0.0604 0.090 Uiso 1 calc . . 1 GR . .
H9C H 0.5890 0.2071 0.0083 0.090 Uiso 1 calc . . 1 GR . .
C17 C 0.35832(18) 0.07313(17) 0.3206(2) 0.0688(11) Uani 1 d . . 1 . . .
C2 C 0.47130(14) 0.18080(15) -0.07558(19) 0.0546(8) Uani 1 d . . 1 . . .
C6 C 0.40308(14) 0.20861(16) 0.0148(2) 0.0618(9) Uani 1 d . . 1 . . .
C5 C 0.37546(17) 0.22702(18) -0.0505(2) 0.0788(12) Uani 1 d . . 1 . . .
H5A H 0.3439 0.2432 -0.0415 0.095 Uiso 1 calc . . 1 R . .
C10 C 0.54693(18) 0.16544(19) -0.17847(19) 0.0751(11) Uani 1 d . . 1 . . .
H10A H 0.5702 0.2141 -0.1948 0.113 Uiso 1 calc . . 1 GR . .
H10B H 0.5041 0.1388 -0.2082 0.113 Uiso 1 calc . . 1 GR . .
H10C H 0.5777 0.1465 -0.1875 0.113 Uiso 1 calc . . 1 GR . .
C20 C 0.29580(19) 0.1558(2) 0.2821(3) 0.0975(14) Uani 1 d . . 1 . . .
H20 H 0.2758 0.1836 0.2702 0.117 Uiso 1 calc . . 1 R . .
C4 C 0.39298(17) 0.22195(17) -0.1241(2) 0.0704(10) Uani 1 d . . 1 . . .
C23 C 0.38945(19) 0.02830(18) 0.3414(2) 0.0731(12) Uani 1 d . . 1 . . .
C3 C 0.44258(16) 0.20031(15) -0.1356(2) 0.0609(9) Uani 1 d . . 1 . . .
H3 H 0.4570 0.1991 -0.1869 0.073 Uiso 1 calc . . 1 R . .
C19 C 0.25262(18) 0.0868(2) 0.3150(3) 0.0994(15) Uani 1 d . . 1 . . .
C33 C 0.46195(16) 0.37904(18) 0.1232(2) 0.0746(11) Uani 1 d . . 1 . . .
H33A H 0.4142 0.3565 0.1038 0.112 Uiso 1 calc . . 1 GR . .
H33B H 0.4919 0.4181 0.0895 0.112 Uiso 1 calc . . 1 GR . .
H33C H 0.4634 0.3960 0.1758 0.112 Uiso 1 calc . . 1 GR . .
C7 C 0.37889(14) 0.21260(17) 0.0985(2) 0.0645(10) Uani 1 d . . 1 . . .
H7A H 0.3494 0.2343 0.0966 0.077 Uiso 1 calc . . 1 R . .
H7B H 0.3503 0.1650 0.1190 0.077 Uiso 1 calc . . 1 R . .
C21 C 0.36557(18) 0.18118(18) 0.2678(2) 0.0709(10) Uani 1 d . . 1 . . .
C16 C 0.39881(17) 0.14235(17) 0.28635(19) 0.0627(10) Uani 1 d . . 1 . . .
C11 C 0.50164(16) 0.08403(15) -0.06253(19) 0.0601(9) Uani 1 d . . 1 . . .
H11A H 0.5386 0.0725 -0.0676 0.090 Uiso 1 calc . . 1 GR . .
H11B H 0.4618 0.0521 -0.0941 0.090 Uiso 1 calc . . 1 GR . .
H11C H 0.4874 0.0798 -0.0083 0.090 Uiso 1 calc . . 1 GR . .
C14 C 0.2929(2) 0.2435(3) -0.1710(4) 0.142(2) Uani 1 d . . 1 . . .
H14A H 0.2598 0.1987 -0.1482 0.213 Uiso 1 calc . . 1 GR . .
H14B H 0.2716 0.2527 -0.2156 0.213 Uiso 1 calc . . 1 GR . .
H14C H 0.3059 0.2803 -0.1325 0.213 Uiso 1 calc . . 1 GR . .
C25 C 0.3342(2) -0.04688(19) 0.3663(3) 0.1013(16) Uani 1 d . . 1 . . .
H25A H 0.3053 -0.0447 0.4077 0.152 Uiso 1 calc . . 1 GR . .
H25B H 0.3577 -0.0714 0.3849 0.152 Uiso 1 calc . . 1 GR . .
H25C H 0.3049 -0.0717 0.3220 0.152 Uiso 1 calc . . 1 GR . .
C22 C 0.41035(17) 0.25469(16) 0.2325(2) 0.0682(10) Uani 1 d . . 1 . . .
H22A H 0.3820 0.2774 0.2290 0.082 Uiso 1 calc . . 1 R . .
H22B H 0.4498 0.2828 0.2674 0.082 Uiso 1 calc . . 1 R . .
C15 C 0.3426(3) 0.1909(3) -0.2596(3) 0.294(2) Uani 1 d . . 1 . . .
H15A H 0.3824 0.1852 -0.2725 0.441 Uiso 1 calc . . 1 GR . .
H15B H 0.3285 0.2066 -0.3054 0.441 Uiso 1 calc . . 1 GR . .
H15C H 0.3040 0.1464 -0.2422 0.441 Uiso 1 calc . . 1 GR . .
C12 C 0.36185(19) 0.24169(18) -0.1987(2) 0.0835(11) Uani 1 d . . 1 . . .
C34 C 0.8019(2) 0.4213(2) 0.3650(2) 0.1036(14) Uani 1 d . . 1 D . .
H34 H 0.8220 0.4616 0.3336 0.124 Uiso 1 calc . . 1 R . .
C39 C 0.7917(3) 0.3748(4) 0.5764(3) 0.173(3) Uani 1 d . . 1 . . .
H39 H 0.7650 0.3348 0.6071 0.207 Uiso 1 calc . . 1 R . .
C26 C 0.4324(2) 0.02200(19) 0.2735(2) 0.0886(12) Uani 1 d . . 1 . . .
H26A H 0.4040 0.0070 0.2266 0.133 Uiso 1 calc . . 1 GR . .
H26B H 0.4462 -0.0121 0.2871 0.133 Uiso 1 calc . . 1 GR . .
H26C H 0.4739 0.0671 0.2645 0.133 Uiso 1 calc . . 1 GR . .
C18 C 0.2859(2) 0.0506(2) 0.3306(2) 0.0829(13) Uani 1 d . . 1 . . .
H18 H 0.2579 0.0051 0.3504 0.099 Uiso 1 calc . . 1 R . .
C27 C 0.1737(2) 0.0588(2) 0.3325(4) 0.129(2) Uani 1 d . . 1 . . .
C28 C 0.1393(3) -0.0096(4) 0.3730(4) 0.178(3) Uani 1 d . . 1 . . .
H28A H 0.1328 -0.0461 0.3367 0.266 Uiso 1 calc . . 1 GR . .
H28B H 0.0941 -0.0193 0.3928 0.266 Uiso 1 calc . . 1 GR . .
H28C H 0.1685 -0.0084 0.4161 0.266 Uiso 1 calc . . 1 GR . .
C40 C 0.7775(3) 0.3663(3) 0.4976(3) 0.1378(18) Uani 1 d . . 1 . . .
H40 H 0.7424 0.3232 0.4776 0.165 Uiso 1 calc . . 1 R . .
C35 C 0.8178(2) 0.4248(3) 0.4468(3) 0.1220(13) Uani 1 d . . 1 . . .
C30 C 0.1389(3) 0.0700(6) 0.2664(4) 0.229(5) Uani 1 d . . 1 . . .
H30A H 0.1660 0.1184 0.2494 0.343 Uiso 1 calc . . 1 GR . .
H30B H 0.0924 0.0598 0.2818 0.343 Uiso 1 calc . . 1 GR . .
H30C H 0.1353 0.0393 0.2239 0.343 Uiso 1 calc . . 1 GR . .
C24 C 0.4380(2) 0.0626(2) 0.4129(2) 0.1043(18) Uani 1 d . . 1 . . .
H24A H 0.4757 0.1088 0.3987 0.157 Uiso 1 calc . . 1 GR . .
H24B H 0.4574 0.0337 0.4293 0.157 Uiso 1 calc . . 1 GR . .
H24C H 0.4111 0.0666 0.4553 0.157 Uiso 1 calc . . 1 GR . .
C29 C 0.1703(3) 0.0977(6) 0.4037(6) 0.301(5) Uani 1 d . . 1 . . .
H29A H 0.2144 0.1177 0.4317 0.451 Uiso 1 calc . . 1 GR . .
H29B H 0.1326 0.0655 0.4375 0.451 Uiso 1 calc . . 1 GR . .
H29C H 0.1617 0.1349 0.3874 0.451 Uiso 1 calc . . 1 GR . .
C36 C 0.8675(3) 0.4869(3) 0.4823(4) 0.172(2) Uani 1 d . . 1 . . .
H36 H 0.8929 0.5270 0.4512 0.206 Uiso 1 calc . . 1 R . .
C37 C 0.8810(3) 0.4917(3) 0.5617(3) 0.172(2) Uani 1 d . . 1 . . .
H37 H 0.9173 0.5329 0.5838 0.207 Uiso 1 calc . . 1 R . .
C38 C 0.8344(4) 0.4275(4) 0.6124(3) 0.179(3) Uani 1 d . . 1 . . .
H38 H 0.8382 0.4283 0.6670 0.214 Uiso 1 calc . . 1 R . .
C13 C 0.4116(3) 0.3165(3) -0.2208(3) 0.123(2) Uani 1 d . . 1 . . .
H13A H 0.4327 0.3438 -0.1740 0.185 Uiso 1 calc . . 1 GR . .
H13B H 0.3862 0.3355 -0.2481 0.185 Uiso 1 calc . . 1 GR . .
H13C H 0.4479 0.3186 -0.2544 0.185 Uiso 1 calc . . 1 GR . .


_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 Mg4 3.5950(12) . ?
Mg1 O2 1.946(2) . ?
Mg1 O1 1.916(2) . ?
Mg1 O3 2.0836(19) . ?
Mg1 O4 1.999(2) 2_655 ?
Mg1 N1 2.219(3) . ?
Mg1 C16 2.855(3) . ?
Mg4 Mg1 3.5950(12) 2_655 ?
Mg4 Mg1 3.5950(12) 3_665 ?
Mg4 O5 2.094(2) 2_655 ?
Mg4 O5 2.094(2) 3_665 ?
Mg4 O5 2.094(2) . ?
Mg4 O3 2.114(2) 2_655 ?
Mg4 O3 2.114(2) 3_665 ?
Mg4 O3 2.114(2) . ?
O5 H5 0.868(8) . ?
O5 C34 1.508(4) . ?
O2 C16 1.341(4) . ?
O1 C1 1.312(4) . ?
O3 C31 1.287(4) . ?
O4 Mg1 1.999(2) 3_665 ?
O4 C31 1.235(3) . ?
N1 C32 1.477(4) . ?
N1 C7 1.467(4) . ?
N1 C22 1.496(4) . ?
C8 C9 1.529(4) . ?
C8 C2 1.552(5) . ?
C8 C10 1.527(4) . ?
C8 C11 1.542(4) . ?
C31 C32 1.528(4) . ?
C1 C2 1.425(4) . ?
C1 C6 1.405(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.537(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C17 C23 1.485(6) . ?
C17 C16 1.437(4) . ?
C17 C18 1.409(5) . ?
C2 C3 1.371(5) . ?
C6 C5 1.411(5) . ?
C6 C7 1.533(5) . ?
C5 H5A 0.9300 . ?
C5 C4 1.327(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.431(5) . ?
C20 C21 1.356(5) . ?
C4 C3 1.394(5) . ?
C4 C12 1.594(5) . ?
C23 C25 1.532(5) . ?
C23 C26 1.533(6) . ?
C23 C24 1.535(5) . ?
C3 H3 0.9300 . ?
C19 C18 1.341(6) . ?
C19 C27 1.541(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 C16 1.399(6) . ?
C21 C22 1.523(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C12 1.595(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C12 1.417(7) . ?
C12 C13 1.487(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.422(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.362(7) . ?
C39 C38 1.221(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18 0.9300 . ?
C27 C28 1.464(9) . ?
C27 C30 1.442(10) . ?
C27 C29 1.499(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C35 1.423(7) . ?
C35 C36 1.381(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.371(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.520(9) . ?
C38 H38 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 Mg4 87.10(7) . . ?
O2 Mg1 O3 101.33(9) . . ?
O2 Mg1 O4 95.34(10) . 2_655 ?
O2 Mg1 N1 91.92(10) . . ?
O2 Mg1 C16 24.16(9) . . ?
O1 Mg1 Mg4 137.62(7) . . ?
O1 Mg1 O2 133.22(9) . . ?
O1 Mg1 O3 124.09(9) . . ?
O1 Mg1 O4 94.34(10) . 2_655 ?
O1 Mg1 N1 87.26(10) . . ?
O1 Mg1 C16 114.42(9) . . ?
O3 Mg1 Mg4 31.34(6) . . ?
O3 Mg1 N1 78.39(9) . . ?
O3 Mg1 C16 112.98(9) . . ?
O4 Mg1 Mg4 64.71(6) 2_655 . ?
O4 Mg1 O3 91.23(9) 2_655 . ?
O4 Mg1 N1 168.36(9) 2_655 . ?
O4 Mg1 C16 114.98(11) 2_655 . ?
N1 Mg1 Mg4 106.69(7) . . ?
N1 Mg1 C16 74.48(11) . . ?
C16 Mg1 Mg4 107.90(7) . . ?
Mg1 Mg4 Mg1 102.59(3) 2_655 . ?
Mg1 Mg4 Mg1 102.59(3) . 3_665 ?
Mg1 Mg4 Mg1 102.59(3) 2_655 3_665 ?
O5 Mg4 Mg1 64.80(6) 3_665 . ?
O5 Mg4 Mg1 145.31(6) 3_665 3_665 ?
O5 Mg4 Mg1 111.57(6) 2_655 . ?
O5 Mg4 Mg1 64.80(6) 2_655 3_665 ?
O5 Mg4 Mg1 111.57(6) . 3_665 ?
O5 Mg4 Mg1 145.31(6) 2_655 2_655 ?
O5 Mg4 Mg1 145.31(6) . . ?
O5 Mg4 Mg1 111.57(6) 3_665 2_655 ?
O5 Mg4 Mg1 64.80(6) . 2_655 ?
O5 Mg4 O5 89.00(9) 3_665 2_655 ?
O5 Mg4 O5 89.00(9) . 2_655 ?
O5 Mg4 O5 89.00(9) . 3_665 ?
O5 Mg4 O3 176.07(8) 3_665 3_665 ?
O5 Mg4 O3 87.58(8) . 2_655 ?
O5 Mg4 O3 176.07(8) 2_655 2_655 ?
O5 Mg4 O3 87.58(8) 2_655 3_665 ?
O5 Mg4 O3 92.86(8) 3_665 2_655 ?
O5 Mg4 O3 87.58(8) 3_665 . ?
O5 Mg4 O3 92.86(8) . 3_665 ?
O5 Mg4 O3 92.86(8) 2_655 . ?
O5 Mg4 O3 176.07(8) . . ?
O3 Mg4 Mg1 72.36(6) 2_655 . ?
O3 Mg4 Mg1 72.36(6) 3_665 2_655 ?
O3 Mg4 Mg1 114.80(8) 2_655 3_665 ?
O3 Mg4 Mg1 114.80(8) 3_665 . ?
O3 Mg4 Mg1 114.80(8) . 2_655 ?
O3 Mg4 Mg1 30.83(5) . . ?
O3 Mg4 Mg1 30.83(5) 3_665 3_665 ?
O3 Mg4 Mg1 30.83(5) 2_655 2_655 ?
O3 Mg4 Mg1 72.36(6) . 3_665 ?
O3 Mg4 O3 90.68(9) 3_665 . ?
O3 Mg4 O3 90.68(9) 2_655 . ?
O3 Mg4 O3 90.68(9) 2_655 3_665 ?
Mg4 O5 H5 124.8(11) . . ?
C34 O5 Mg4 121.6(2) . . ?
C34 O5 H5 107.0(7) . . ?
C16 O2 Mg1 119.42(19) . . ?
C1 O1 Mg1 131.9(2) . . ?
Mg1 O3 Mg4 117.83(10) . . ?
C31 O3 Mg1 116.05(16) . . ?
C31 O3 Mg4 125.39(16) . . ?
C31 O4 Mg1 139.9(2) . 3_665 ?
C32 N1 Mg1 104.16(19) . . ?
C32 N1 C22 111.6(2) . . ?
C7 N1 Mg1 111.6(2) . . ?
C7 N1 C32 113.4(3) . . ?
C7 N1 C22 109.4(2) . . ?
C22 N1 Mg1 106.4(2) . . ?
C9 C8 C2 110.1(3) . . ?
C9 C8 C11 110.6(3) . . ?
C10 C8 C9 107.2(2) . . ?
C10 C8 C2 110.9(3) . . ?
C10 C8 C11 109.0(3) . . ?
C11 C8 C2 109.0(2) . . ?
O3 C31 C32 117.4(2) . . ?
O4 C31 O3 123.9(3) . . ?
O4 C31 C32 118.7(3) . . ?
O1 C1 C2 122.7(3) . . ?
O1 C1 C6 120.1(3) . . ?
C6 C1 C2 117.2(3) . . ?
N1 C32 C31 110.4(3) . . ?
N1 C32 H32 105.3 . . ?
N1 C32 C33 117.2(3) . . ?
C31 C32 H32 105.3 . . ?
C31 C32 C33 112.2(3) . . ?
C33 C32 H32 105.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 C23 123.0(3) . . ?
C18 C17 C23 122.9(3) . . ?
C18 C17 C16 114.1(4) . . ?
C1 C2 C8 119.2(3) . . ?
C3 C2 C8 121.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 C7 119.4(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5A 118.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C12 123.0(4) . . ?
C3 C4 C12 119.2(3) . . ?
C17 C23 C25 113.3(3) . . ?
C17 C23 C26 112.5(3) . . ?
C17 C23 C24 107.3(3) . . ?
C25 C23 C26 107.5(3) . . ?
C25 C23 C24 106.6(3) . . ?
C26 C23 C24 109.4(3) . . ?
C2 C3 C4 123.6(3) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C20 C19 C27 120.6(4) . . ?
C18 C19 C20 115.6(3) . . ?
C18 C19 C27 123.8(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C7 C6 112.7(2) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C20 C21 C16 121.9(3) . . ?
C20 C21 C22 119.8(4) . . ?
C16 C21 C22 118.2(3) . . ?
O2 C16 Mg1 36.42(13) . . ?
O2 C16 C17 121.1(3) . . ?
O2 C16 C21 119.2(3) . . ?
C17 C16 Mg1 135.0(3) . . ?
C21 C16 Mg1 95.8(2) . . ?
C21 C16 C17 119.7(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C22 C21 112.9(3) . . ?
N1 C22 H22A 109.0 . . ?
N1 C22 H22B 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C4 C12 C14 107.9(4) . . ?
C15 C12 C4 111.5(4) . . ?
C15 C12 C14 108.7(4) . . ?
C15 C12 C13 116.4(4) . . ?
C13 C12 C4 108.7(3) . . ?
C13 C12 C14 103.0(4) . . ?
O5 C34 H34 121.4 . . ?
C35 C34 O5 117.3(4) . . ?
C35 C34 H34 121.4 . . ?
C40 C39 H39 115.4 . . ?
C38 C39 H39 115.4 . . ?
C38 C39 C40 129.3(7) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C18 H18 116.1 . . ?
C19 C18 C17 127.8(3) . . ?
C19 C18 H18 116.1 . . ?
C28 C27 C19 113.3(5) . . ?
C28 C27 C29 93.2(7) . . ?
C30 C27 C19 111.2(5) . . ?
C30 C27 C28 119.5(5) . . ?
C30 C27 C29 110.6(7) . . ?
C29 C27 C19 107.0(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C35 118.4(5) . . ?
C35 C40 H40 120.8 . . ?
C34 C35 C40 121.2(4) . . ?
C36 C35 C34 122.0(5) . . ?
C36 C35 C40 116.5(4) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(6) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 H37 121.1 . . ?
C36 C37 C38 117.8(5) . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 115.4(5) . . ?
C39 C38 H38 122.3 . . ?
C37 C38 H38 122.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 Mg4 O5 C34 117.0(2) 2_655 . . . ?
Mg1 Mg4 O5 C34 22.8(3) 3_665 . . . ?
Mg1 Mg4 O5 C34 -167.9(2) . . . . ?
Mg1 Mg4 O3 Mg1 72.19(10) 2_655 . . . ?
Mg1 Mg4 O3 Mg1 168.21(11) 3_665 . . . ?
Mg1 Mg4 O3 C31 -118.0(2) 2_655 . . . ?
Mg1 Mg4 O3 C31 -22.0(2) 3_665 . . . ?
Mg1 Mg4 O3 C31 169.8(3) . . . . ?
Mg1 O2 C16 C17 125.0(3) . . . . ?
Mg1 O2 C16 C21 -55.8(4) . . . . ?
Mg1 O1 C1 C2 138.4(2) . . . . ?
Mg1 O1 C1 C6 -42.8(3) . . . . ?
Mg1 O3 C31 O4 179.8(2) . . . . ?
Mg1 O3 C31 C32 -1.4(3) . . . . ?
Mg1 O4 C31 O3 38.9(5) 3_665 . . . ?
Mg1 O4 C31 C32 -140.0(3) 3_665 . . . ?
Mg1 N1 C32 C31 -38.2(3) . . . . ?
Mg1 N1 C32 C33 -168.3(2) . . . . ?
Mg1 N1 C7 C6 -62.5(3) . . . . ?
Mg1 N1 C22 C21 -60.3(3) . . . . ?
Mg4 Mg1 O2 C16 149.8(2) . . . . ?
Mg4 Mg1 O1 C1 -86.6(2) . . . . ?
Mg4 Mg1 O3 C31 -170.8(3) . . . . ?
Mg4 Mg1 N1 C32 43.2(2) . . . . ?
Mg4 Mg1 N1 C7 165.97(17) . . . . ?
Mg4 Mg1 N1 C22 -74.80(16) . . . . ?
Mg4 Mg1 C16 O2 -31.8(2) . . . . ?
Mg4 Mg1 C16 C17 -114.7(3) . . . . ?
Mg4 Mg1 C16 C21 101.67(19) . . . . ?
Mg4 O5 C34 C35 132.6(4) . . . . ?
Mg4 O3 C31 O4 9.8(4) . . . . ?
Mg4 O3 C31 C32 -171.36(19) . . . . ?
O5 Mg4 O5 C34 -39.5(3) 2_655 . . . ?
O5 Mg4 O5 C34 -128.6(2) 3_665 . . . ?
O5 Mg4 O3 Mg1 -11.2(16) . . . . ?
O5 Mg4 O3 Mg1 -129.38(11) 2_655 . . . ?
O5 Mg4 O3 Mg1 -40.50(11) 3_665 . . . ?
O5 Mg4 O3 C31 40.4(2) 2_655 . . . ?
O5 Mg4 O3 C31 158.6(15) . . . . ?
O5 Mg4 O3 C31 129.3(2) 3_665 . . . ?
O5 C34 C35 C40 -12.1(7) . . . . ?
O5 C34 C35 C36 175.0(5) . . . . ?
O2 Mg1 Mg4 Mg1 -128.97(8) . . . 3_665 ?
O2 Mg1 Mg4 Mg1 124.85(8) . . . 2_655 ?
O2 Mg1 Mg4 O5 16.72(9) . . . 3_665 ?
O2 Mg1 Mg4 O5 61.20(16) . . . . ?
O2 Mg1 Mg4 O5 -61.35(11) . . . 2_655 ?
O2 Mg1 Mg4 O3 -117.46(14) . . . . ?
O2 Mg1 Mg4 O3 -158.97(9) . . . 3_665 ?
O2 Mg1 Mg4 O3 118.69(10) . . . 2_655 ?
O2 Mg1 O1 C1 115.4(2) . . . . ?
O2 Mg1 O3 Mg4 64.66(13) . . . . ?
O2 Mg1 O3 C31 -106.1(2) . . . . ?
O2 Mg1 N1 C32 130.77(19) . . . . ?
O2 Mg1 N1 C7 -106.48(19) . . . . ?
O2 Mg1 N1 C22 12.75(17) . . . . ?
O2 Mg1 C16 C17 -82.9(4) . . . . ?
O2 Mg1 C16 C21 133.5(3) . . . . ?
O1 Mg1 Mg4 Mg1 66.91(11) . . . 3_665 ?
O1 Mg1 Mg4 Mg1 -39.27(12) . . . 2_655 ?
O1 Mg1 Mg4 O5 -147.40(14) . . . 3_665 ?
O1 Mg1 Mg4 O5 134.53(14) . . . 2_655 ?
O1 Mg1 Mg4 O5 -102.92(18) . . . . ?
O1 Mg1 Mg4 O3 36.91(14) . . . 3_665 ?
O1 Mg1 Mg4 O3 -45.42(13) . . . 2_655 ?
O1 Mg1 Mg4 O3 78.42(16) . . . . ?
O1 Mg1 O2 C16 -44.8(3) . . . . ?
O1 Mg1 O3 Mg4 -127.12(12) . . . . ?
O1 Mg1 O3 C31 62.1(2) . . . . ?
O1 Mg1 N1 C32 -96.04(19) . . . . ?
O1 Mg1 N1 C7 26.71(19) . . . . ?
O1 Mg1 N1 C22 145.94(16) . . . . ?
O1 Mg1 C16 O2 145.7(2) . . . . ?
O1 Mg1 C16 C17 62.8(4) . . . . ?
O1 Mg1 C16 C21 -80.8(2) . . . . ?
O1 C1 C2 C8 -6.8(4) . . . . ?
O1 C1 C2 C3 177.3(2) . . . . ?
O1 C1 C6 C5 -176.7(2) . . . . ?
O1 C1 C6 C7 0.8(4) . . . . ?
O3 Mg1 Mg4 Mg1 -117.68(12) . . . 2_655 ?
O3 Mg1 Mg4 Mg1 -11.51(11) . . . 3_665 ?
O3 Mg1 Mg4 O5 134.18(13) . . . 3_665 ?
O3 Mg1 Mg4 O5 178.66(19) . . . . ?
O3 Mg1 Mg4 O5 56.11(12) . . . 2_655 ?
O3 Mg1 Mg4 O3 -41.51(11) . . . 3_665 ?
O3 Mg1 Mg4 O3 -123.84(17) . . . 2_655 ?
O3 Mg1 O2 C16 121.8(2) . . . . ?
O3 Mg1 O1 C1 -48.6(3) . . . . ?
O3 Mg1 N1 C32 29.59(18) . . . . ?
O3 Mg1 N1 C7 152.3(2) . . . . ?
O3 Mg1 N1 C22 -88.42(16) . . . . ?
O3 Mg1 C16 O2 -64.9(2) . . . . ?
O3 Mg1 C16 C17 -147.8(3) . . . . ?
O3 Mg1 C16 C21 68.6(2) . . . . ?
O3 Mg4 O5 C34 -157.9(15) . . . . ?
O3 Mg4 O5 C34 48.0(2) 3_665 . . . ?
O3 Mg4 O5 C34 138.5(2) 2_655 . . . ?
O3 Mg4 O3 Mg1 143.01(8) 3_665 . . . ?
O3 Mg4 O3 Mg1 52.33(14) 2_655 . . . ?
O3 Mg4 O3 C31 -47.2(2) 3_665 . . . ?
O3 Mg4 O3 C31 -137.86(18) 2_655 . . . ?
O3 C31 C32 N1 29.1(4) . . . . ?
O3 C31 C32 C33 161.8(3) . . . . ?
O4 Mg1 Mg4 Mg1 133.74(7) 2_655 . . 3_665 ?
O4 Mg1 Mg4 Mg1 27.56(7) 2_655 . . 2_655 ?
O4 Mg1 Mg4 O5 -80.57(9) 2_655 . . 3_665 ?
O4 Mg1 Mg4 O5 -158.64(11) 2_655 . . 2_655 ?
O4 Mg1 Mg4 O5 -36.09(15) 2_655 . . . ?
O4 Mg1 Mg4 O3 145.25(13) 2_655 . . . ?
O4 Mg1 Mg4 O3 103.74(9) 2_655 . . 3_665 ?
O4 Mg1 Mg4 O3 21.40(9) 2_655 . . 2_655 ?
O4 Mg1 O2 C16 -145.9(2) 2_655 . . . ?
O4 Mg1 O1 C1 -143.1(2) 2_655 . . . ?
O4 Mg1 O3 Mg4 -31.03(12) 2_655 . . . ?
O4 Mg1 O3 C31 158.20(19) 2_655 . . . ?
O4 Mg1 N1 C32 2.2(6) 2_655 . . . ?
O4 Mg1 N1 C7 125.0(5) 2_655 . . . ?
O4 Mg1 N1 C22 -115.8(5) 2_655 . . . ?
O4 Mg1 C16 O2 38.0(2) 2_655 . . . ?
O4 Mg1 C16 C17 -44.8(4) 2_655 . . . ?
O4 Mg1 C16 C21 171.51(19) 2_655 . . . ?
O4 C31 C32 N1 -152.0(3) . . . . ?
O4 C31 C32 C33 -19.3(4) . . . . ?
N1 Mg1 Mg4 Mg1 -37.84(9) . . . 3_665 ?
N1 Mg1 Mg4 Mg1 -144.01(7) . . . 2_655 ?
N1 Mg1 Mg4 O5 107.85(10) . . . 3_665 ?
N1 Mg1 Mg4 O5 29.78(11) . . . 2_655 ?
N1 Mg1 Mg4 O5 152.33(15) . . . . ?
N1 Mg1 Mg4 O3 -150.17(10) . . . 2_655 ?
N1 Mg1 Mg4 O3 -26.33(13) . . . . ?
N1 Mg1 Mg4 O3 -67.84(10) . . . 3_665 ?
N1 Mg1 O2 C16 43.2(2) . . . . ?
N1 Mg1 O1 C1 25.4(2) . . . . ?
N1 Mg1 O3 Mg4 154.29(13) . . . . ?
N1 Mg1 O3 C31 -16.47(19) . . . . ?
N1 Mg1 C16 O2 -134.7(2) . . . . ?
N1 Mg1 C16 C17 142.4(4) . . . . ?
N1 Mg1 C16 C21 -1.24(19) . . . . ?
C8 C2 C3 C4 -177.0(3) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C1 C6 C7 N1 54.1(4) . . . . ?
C32 N1 C7 C6 54.7(4) . . . . ?
C32 N1 C22 C21 -173.3(3) . . . . ?
C9 C8 C2 C1 -57.5(3) . . . . ?
C9 C8 C2 C3 118.2(3) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
C6 C1 C2 C8 174.3(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
C6 C5 C4 C3 -2.6(5) . . . . ?
C6 C5 C4 C12 179.4(3) . . . . ?
C5 C6 C7 N1 -128.4(3) . . . . ?
C5 C4 C3 C2 3.3(4) . . . . ?
C5 C4 C12 C14 -17.3(4) . . . . ?
C5 C4 C12 C15 -136.6(4) . . . . ?
C5 C4 C12 C13 93.8(4) . . . . ?
C10 C8 C2 C1 -176.0(2) . . . . ?
C10 C8 C2 C3 -0.3(4) . . . . ?
C20 C19 C18 C17 2.1(7) . . . . ?
C20 C19 C27 C28 -174.5(5) . . . . ?
C20 C19 C27 C30 47.6(8) . . . . ?
C20 C19 C27 C29 -73.2(8) . . . . ?
C20 C21 C16 Mg1 151.9(3) . . . . ?
C20 C21 C16 O2 -178.5(3) . . . . ?
C20 C21 C16 C17 0.8(5) . . . . ?
C20 C21 C22 N1 -115.6(4) . . . . ?
C23 C17 C16 Mg1 42.2(5) . . . . ?
C23 C17 C16 O2 -1.3(5) . . . . ?
C23 C17 C16 C21 179.5(3) . . . . ?
C23 C17 C18 C19 178.9(4) . . . . ?
C3 C4 C12 C14 164.7(3) . . . . ?
C3 C4 C12 C15 45.4(5) . . . . ?
C3 C4 C12 C13 -84.2(4) . . . . ?
C19 C20 C21 C16 -1.7(6) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C7 N1 C32 C31 -159.8(3) . . . . ?
C7 N1 C32 C33 70.2(4) . . . . ?
C7 N1 C22 C21 60.3(4) . . . . ?
C7 C6 C5 C4 -177.6(3) . . . . ?
C21 C20 C19 C18 0.3(6) . . . . ?
C21 C20 C19 C27 178.9(4) . . . . ?
C16 Mg1 Mg4 Mg1 137.33(10) . . . 2_655 ?
C16 Mg1 Mg4 Mg1 -116.49(10) . . . 3_665 ?
C16 Mg1 Mg4 O5 -48.87(12) . . . 2_655 ?
C16 Mg1 Mg4 O5 73.68(16) . . . . ?
C16 Mg1 Mg4 O5 29.20(11) . . . 3_665 ?
C16 Mg1 Mg4 O3 131.17(11) . . . 2_655 ?
C16 Mg1 Mg4 O3 -104.98(14) . . . . ?
C16 Mg1 Mg4 O3 -146.49(11) . . . 3_665 ?
C16 Mg1 O1 C1 97.0(2) . . . . ?
C16 Mg1 O3 Mg4 86.87(14) . . . . ?
C16 Mg1 O3 C31 -83.9(2) . . . . ?
C16 Mg1 N1 C32 147.7(2) . . . . ?
C16 Mg1 N1 C7 -89.58(19) . . . . ?
C16 Mg1 N1 C22 29.66(16) . . . . ?
C16 C17 C23 C25 -172.0(3) . . . . ?
C16 C17 C23 C26 -49.8(4) . . . . ?
C16 C17 C23 C24 70.6(4) . . . . ?
C16 C17 C18 C19 -2.9(6) . . . . ?
C16 C21 C22 N1 65.9(4) . . . . ?
C11 C8 C2 C1 63.9(3) . . . . ?
C11 C8 C2 C3 -120.3(3) . . . . ?
C22 N1 C32 C31 76.2(3) . . . . ?
C22 N1 C32 C33 -53.9(4) . . . . ?
C22 N1 C7 C6 -180.0(3) . . . . ?
C22 C21 C16 Mg1 -29.6(3) . . . . ?
C22 C21 C16 O2 0.0(5) . . . . ?
C22 C21 C16 C17 179.3(3) . . . . ?
C12 C4 C3 C2 -178.6(3) . . . . ?
C34 C35 C36 C37 176.9(6) . . . . ?
C39 C40 C35 C34 -174.8(6) . . . . ?
C39 C40 C35 C36 -1.5(8) . . . . ?
C18 C17 C23 C25 6.0(5) . . . . ?
C18 C17 C23 C26 128.2(4) . . . . ?
C18 C17 C23 C24 -111.4(4) . . . . ?
C18 C17 C16 Mg1 -135.9(3) . . . . ?
C18 C17 C16 O2 -179.4(3) . . . . ?
C18 C17 C16 C21 1.3(5) . . . . ?
C18 C19 C27 C28 3.9(8) . . . . ?
C18 C19 C27 C30 -134.0(7) . . . . ?
C18 C19 C27 C29 105.2(7) . . . . ?
C27 C19 C18 C17 -176.4(4) . . . . ?
C40 C39 C38 C37 -3.3(14) . . . . ?
C40 C35 C36 C37 3.7(9) . . . . ?
C35 C36 C37 C38 -5.4(10) . . . . ?
C36 C37 C38 C39 5.0(11) . . . . ?
C38 C39 C40 C35 1.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 932 98 ' '
2 0.667 0.333 0.059 7 1 ' '
3 0.333 0.667 0.262 49 2 ' '
4 0.439 0.406 0.325 13 1 ' '
5 0.593 0.033 0.325 12 1 ' '
6 0.967 0.560 0.325 12 1 ' '
7 0.283 0.284 0.501 245 27 ' '
8 0.716 0.000 0.501 246 27 ' '
9 1.000 0.717 0.501 246 27 ' '
10 0.000 0.000 0.500 19 5 ' '
11 0.032 0.583 0.678 10 1 ' '
12 0.416 0.448 0.678 11 1 ' '
13 0.552 0.968 0.678 10 1 ' '
14 0.667 0.333 0.738 49 2 ' '
15 0.333 0.667 0.940 7 1 ' '
_platon_squeeze_details          
;
one disordered protonated triethyl amine cation
and other disordered things can not modelled.
;
####################################################################### 
# 
# 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_yudawei1118
_database_code_depnum_ccdc_archive 'CCDC 988263'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2014-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'4(C7 H8), C107 H164 Mg4 N3 O14, C6 H16 N, C4 H9 O'
_chemical_formula_sum            'C145 H221 Mg4 N4 O15'
_chemical_formula_weight         2357.50
_chemical_absolute_configuration ad
_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 0.0181 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'
N N 0.0311 0.0180 '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'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   15.8715(5)
_cell_length_b                   26.8064(8)
_cell_length_c                   17.2847(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.577(3)
_cell_angle_gamma                90.00
_cell_volume                     7148.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3190
_cell_measurement_theta_min      4.1790
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_vrf_PLAT223_I                   
;
PROBLEM: Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        7.5 Ratio 
RESPONSE: Due to the disordered solvent
;
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H144   ..  H46E    ..       1.86 Ang.  
RESPONSE: Due to the disordered t-butyl group and BnOH 
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2574
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41479
_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.77
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   70.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -82.00  -47.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   27.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   69.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 17

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   79.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  115.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega    1.00   85.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -68.0000  152.6535 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   26.00   53.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  150.0000 18

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   69.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   96.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -44.0000   92.0123 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   81.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega  105.00  153.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   55.00  124.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   77.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 24

#__ type_ start__ end____ width___ exp.time_
 15 omega   55.00   82.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  150.0000 18

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   82.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega  130.00  176.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega   59.00   93.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00  112.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
 20 omega  111.00  138.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
 21 omega  113.00  177.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 22 omega   72.00   99.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000    0.0000 18

#__ type_ start__ end____ width___ exp.time_
 23 omega   91.00  116.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 17

#__ type_ start__ end____ width___ exp.time_
 24 omega   49.00  115.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 25 omega   55.00   91.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   30.0000 24

#__ type_ start__ end____ width___ exp.time_
 26 omega   54.00   91.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   63.00  103.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   54.00   79.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -21.0000   68.4130 17

#__ type_ start__ end____ width___ exp.time_
 29 omega  113.00  150.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   73.00  100.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 18

#__ type_ start__ end____ width___ exp.time_
 31 omega   43.00   97.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 32 omega   57.00   91.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  150.0000 23

#__ type_ start__ end____ width___ exp.time_
 33 omega   65.00   92.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
 34 omega  132.00  169.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0323856000
_diffrn_orient_matrix_UB_12      0.0160903000
_diffrn_orient_matrix_UB_13      0.0874818000
_diffrn_orient_matrix_UB_21      0.0299745000
_diffrn_orient_matrix_UB_22      0.0503074000
_diffrn_orient_matrix_UB_23      -0.0273879000
_diffrn_orient_matrix_UB_31      -0.0895412000
_diffrn_orient_matrix_UB_32      0.0226826000
_diffrn_orient_matrix_UB_33      -0.0014258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                19227
_reflns_number_total             21494
_reflns_odcompleteness_completeness 92.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(14)
_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     1582
_refine_ls_number_reflns         21494
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      3.628
_refine_ls_shift/su_max          0.140
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1394P)²+1.5354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C132-C133
 1.54 with sigma of 0.02
 C140-C145
 1.54 with sigma of 0.02
 C132-C134 \\sim C132-C138
 with sigma of 0.02
 C145-C139 \\sim C145-C141
 with sigma of 0.02
3. Restrained atomic chiral volume
 C133
 fixed at 0 with sigma of 0.1
 C140
 fixed at 0 with sigma of 0.1
4. Rigid bond restraints
 C12, C13, C14, C15, C13', C14', C15'
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
 C60, C61, C62, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C13' \\sim C14' \\sim C15': within 1.7A
with sigma of 0.0001 and sigma for terminal atoms of 0.0002
C60 \\sim C61 \\sim C62 \\sim C63: within 1.7A with sigma of 0.002 and sigma
for terminal atoms of 0.004
6. Others
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C45')=Sof(C46')=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47')=Sof(H47D)=
 Sof(H47E)=Sof(H47F)=Sof(C48')=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(C45)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(C94')=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C95')=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=Sof(C96')=Sof(H96D)=Sof(H96E)=Sof(H96F)=1-FVAR(3)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(3)
7.a Riding coordinates:
 O13(H13), O14(H14)
7.b Ternary CH refined with riding coordinates:
 N4(H4), C31(H31), C64(H64), C97(H97), C101(H101), C105(H105)
7.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C40(H40A,H40B), C55(H55A,H55B), C73(H73A,H73B),
 C88(H88A,H88B), C102(H10G,H10H), C106(H10O,H10P), C110(H11V,H11W), C112(H11D,
 H11E), C114(H11I,H11J), C116(H11N,H11O)
7.d Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C13'(H13D,H13E,H13F),
 C14'(H14D,H14E,H14F), C15'(H15D,H15E,H15F), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C46'(H46D,H46E,H46F), C47'(H47D,H47E,H47F), C48'(H48D,H48E,H48F),
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,
 H96B,H96C), C94'(H94D,H94E,H94F), C95'(H95D,H95E,H95F), C96'(H96D,H96E,H96F),
 C99(H99A,H99B,H99C), C100(H10D,H10E,H10F), C103(H10I,H10J,H10K), C104(H10L,
 H10M,H10N), C107(H10Q,H10R,H10S), C108(H10T,H10U,H10V), C111(H11X,H11Y,H),
 C113(H11F,H11G,H11H), C115(H11K,H11L,H11M), C117(H11P,H11Q,H11R), C118(H11S,
 H11T,H11U), C125(H12A,H12B,H12C), C132(H13G,H13H,H13I), C145(H14G,H14H,H14I)
7.e Aromatic/amide H refined with riding coordinates:
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C3(H3), C5(H5),
 C18(H18), C20(H20), C36(H36), C38(H38), C51(H51), C53(H53), C69(H69), C71(H71),
  C84(H84), C86(H86), C120(H120), C121(H121), C122(H122), C123(H123),
 C124(H124), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C139(H139), C141(H141), C142(H142), C143(H143), C144(H144)
7.f Fitted hexagon refined as free rotating group:
 C133(C134,C135,C136,C137,C138), C139(C140,C141,C142,C143,C144)
7.g Tetrahedral OH refined with riding coordinates:
 O15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C133 C 0.36374(4) 0.40500(3) 0.23256(4) 0.1623(7) Uani 1 d . . D .
C134 C 0.43862(4) 0.38319(3) 0.27794(5) 0.1656(7) Uani 1 d K . G .
H134 H 0.4625 0.3555 0.2586 0.199 Uiso 1 calc . . R .
C135 C 0.47777(6) 0.40273(5) 0.35216(5) 0.1871(8) Uani 1 d K . G .
H135 H 0.5279 0.3881 0.3825 0.225 Uiso 1 calc . . R .
C136 C 0.44203(8) 0.44409(5) 0.38100(5) 0.3198(14) Uani 1 d K . G .
H136 H 0.4682 0.4572 0.4307 0.384 Uiso 1 calc . . R .
C137 C 0.36715(8) 0.46590(4) 0.33562(6) 0.2015(7) Uani 1 d K . G .
H137 H 0.3432 0.4936 0.3549 0.242 Uiso 1 calc . . R .
C138 C 0.32800(6) 0.44636(3) 0.26140(5) 0.1648(5) Uani 1 d K . G .
H138 H 0.2779 0.4610 0.2310 0.198 Uiso 1 calc . . R .
Mg4 Mg 0.345000(6) 0.686780(4) 0.921690(6) 0.02326(2) Uani 1 d . . . .
Mg2 Mg 0.175870(6) 0.756550(4) 0.811240(6) 0.02342(3) Uani 1 d F . . .
Mg3 Mg 0.282400(6) 0.650550(4) 1.092480(6) 0.02351(3) Uani 1 d F . . .
Mg1 Mg 0.350650(8) 0.572450(4) 0.806050(6) 0.03021(3) Uani 1 d F . . .
N1 N 0.212960(16) 0.714340(11) 1.129580(15) 0.02417(7) Uani 1 d . . . .
N2 N 0.164110(18) 0.738900(11) 0.682870(16) 0.02919(7) Uani 1 d . . . .
N3 N 0.408220(19) 0.518530(11) 0.899980(16) 0.03078(7) Uani 1 d . . . .
N4 N 0.83797(6) 0.84626(4) 0.59585(5) 0.1240(3) Uani 1 d . . . .
H4 H 0.8820 0.8449 0.6403 0.149 Uiso 1 calc A . R .
O1 O 0.198580(15) 0.606640(10) 1.116000(14) 0.03150(6) Uani 1 d . . . .
O2 O 0.393060(14) 0.674120(9) 1.154580(13) 0.02682(6) Uani 1 d . . . .
O3 O 0.257590(13) 0.694730(9) 0.991440(12) 0.02667(6) Uani 1 d F . . .
O4 O 0.187870(14) 0.760540(9) 0.931340(12) 0.02686(6) Uani 1 d . . . .
O5 O 0.049620(15) 0.759980(11) 0.786500(15) 0.03355(7) Uani 1 d . . . .
O6 O 0.278990(17) 0.798010(10) 0.810130(14) 0.03462(7) Uani 1 d . . . .
O7 O 0.240450(14) 0.689720(9) 0.821170(12) 0.02636(6) Uani 1 d F . . .
O8 O 0.290680(16) 0.633610(9) 0.749530(14) 0.03271(7) Uani 1 d . . . .
O9 O 0.259220(19) 0.525860(11) 0.766610(16) 0.04120(8) Uani 1 d . . . .
O10 O 0.453990(18) 0.574850(12) 0.767900(18) 0.05027(8) Uani 1 d . . . .
O11 O 0.358870(15) 0.612460(9) 0.913410(13) 0.02903(6) Uani 1 d F . . .
O12 O 0.346210(16) 0.602540(10) 1.037220(14) 0.03291(7) Uani 1 d . . . .
O13 O 0.436080(16) 0.707390(11) 1.024130(14) 0.03501(7) Uani 1 d F . . .
H13 H 0.3997 0.6896 1.0577 0.053 Uiso 1 d . . R .
O14 O 0.401980(16) 0.732320(11) 0.855750(15) 0.03728(7) Uani 1 d F . . .
H14 H 0.3756 0.7582 0.8410 0.056 Uiso 1 d . . R .
O15 O -0.03151(3) 0.846350(17) 0.73377(3) 0.07710(15) Uani 1 d . . . .
H15 H -0.0069 0.8201 0.7497 0.116 Uiso 1 calc B . R .
C1 C 0.11613(2) 0.614850(13) 1.115520(19) 0.02848(8) Uani 1 d . . . .
C2 C 0.05142(3) 0.579660(15) 1.08230(2) 0.03776(10) Uani 1 d . . . .
C3 C -0.03325(3) 0.589360(17) 1.08914(3) 0.04426(12) Uani 1 d . . . .
H3 H -0.0760 0.5663 1.0672 0.053 Uiso 1 calc . . R .
C4 C -0.05765(2) 0.630770(16) 1.12616(3) 0.04247(11) Uani 1 d . . . .
C5 C 0.00643(2) 0.666420(15) 1.15460(2) 0.03552(10) Uani 1 d . . . .
H5 H -0.0082 0.6957 1.1771 0.043 Uiso 1 calc . . R .
C6 C 0.09197(2) 0.658700(14) 1.149720(19) 0.02835(8) Uani 1 d . . . .
C7 C 0.16032(2) 0.696910(13) 1.185560(18) 0.02799(8) Uani 1 d . . . .
H7A H 0.1321 0.7255 1.2029 0.034 Uiso 1 calc . . R .
H7B H 0.1989 0.6825 1.2322 0.034 Uiso 1 calc . . R .
C8 C 0.07444(3) 0.532670(17) 1.04044(3) 0.05058(14) Uani 1 d . . . .
C9 C 0.11999(4) 0.54646(2) 0.97421(3) 0.06600(17) Uani 1 d . . . .
H9A H 0.0825 0.5672 0.9356 0.099 Uiso 1 calc F . R .
H9B H 0.1334 0.5166 0.9489 0.099 Uiso 1 calc . . R .
H9C H 0.1725 0.5642 0.9967 0.099 Uiso 1 calc . . R .
C10 C 0.13434(4) 0.499620(18) 1.10226(4) 0.05928(16) Uani 1 d . . . .
H10A H 0.1854 0.5181 1.1270 0.089 Uiso 1 calc F . R .
H10B H 0.1505 0.4706 1.0765 0.089 Uiso 1 calc . . R .
H10C H 0.1046 0.4895 1.1420 0.089 Uiso 1 calc . . R .
C11 C -0.00553(4) 0.50251(2) 1.00082(5) 0.0795(2) Uani 1 d . . . .
H11A H -0.0436 0.5229 0.9620 0.119 Uiso 1 calc F . R .
H11B H -0.0352 0.4918 1.0404 0.119 Uiso 1 calc . . R .
H11C H 0.0118 0.4738 0.9751 0.119 Uiso 1 calc . . R .
C12 C -0.15121(3) 0.63693(3) 1.13603(4) 0.06937(3) Uani 1 d C . . U
C13 C -0.16571(5) 0.68311(5) 1.18506(7) 0.06852(4) Uani 0.5459(7) d C 1 . U
H13A H -0.1108 0.6951 1.2153 0.103 Uiso 0.5459(7) calc C 1 R .
H13B H -0.2014 0.6740 1.2206 0.103 Uiso 0.5459(7) calc C 1 R .
H13C H -0.1939 0.7089 1.1497 0.103 Uiso 0.5459(7) calc C 1 R .
C14 C -0.21535(5) 0.63990(5) 1.05589(8) 0.06886(4) Uani 0.5459(7) d C 1 . U
H14A H -0.2200 0.6738 1.0377 0.103 Uiso 0.5459(7) calc C 1 R .
H14B H -0.2710 0.6284 1.0611 0.103 Uiso 0.5459(7) calc C 1 R .
H14C H -0.1956 0.6194 1.0182 0.103 Uiso 0.5459(7) calc C 1 R .
C15 C -0.17791(5) 0.59327(5) 1.17756(8) 0.06884(4) Uani 0.5459(7) d C 1 . U
H15A H -0.1535 0.5961 1.2337 0.103 Uiso 0.5459(7) calc C 1 R .
H15B H -0.1575 0.5632 1.1579 0.103 Uiso 0.5459(7) calc C 1 R .
H15C H -0.2400 0.5923 1.1679 0.103 Uiso 0.5459(7) calc C 1 R .
C13' C -0.21215(6) 0.60030(6) 1.07873(9) 0.06894(4) Uani 0.4541(7) d C 2 . U
H13D H -0.2177 0.6109 1.0247 0.103 Uiso 0.4541(7) calc C 2 R .
H13E H -0.2682 0.6001 1.0908 0.103 Uiso 0.4541(7) calc C 2 R .
H13F H -0.1880 0.5673 1.0854 0.103 Uiso 0.4541(7) calc C 2 R .
C14' C -0.17954(8) 0.68551(7) 1.11020(19) 0.13983(4) Uani 0.4541(7) d C 2 . U
H14D H -0.1453 0.7097 1.1448 0.210 Uiso 0.4541(7) calc C 2 R .
H14E H -0.2394 0.6893 1.1114 0.210 Uiso 0.4541(7) calc C 2 R .
H14F H -0.1732 0.6905 1.0569 0.210 Uiso 0.4541(7) calc C 2 R .
C15' C -0.14549(8) 0.61875(13) 1.22171(11) 0.14255(5) Uani 0.4541(7) d C 2 . U
H15D H -0.1094 0.6410 1.2586 0.214 Uiso 0.4541(7) calc C 2 R .
H15E H -0.1211 0.5858 1.2282 0.214 Uiso 0.4541(7) calc C 2 R .
H15F H -0.2025 0.6181 1.2317 0.214 Uiso 0.4541(7) calc C 2 R .
C16 C 0.39978(2) 0.691880(14) 1.227820(18) 0.02889(8) Uani 1 d F . . .
C17 C 0.45753(2) 0.670310(16) 1.29493(2) 0.03642(10) Uani 1 d . . . .
C18 C 0.46285(3) 0.692480(19) 1.36872(2) 0.04656(12) Uani 1 d . . . .
H18 H 0.5016 0.6789 1.4125 0.056 Uiso 1 calc . . R .
C19 C 0.41456(3) 0.733220(18) 1.38142(2) 0.04165(11) Uani 1 d . . . .
C20 C 0.35493(2) 0.752240(15) 1.31511(2) 0.03389(9) Uani 1 d . . . .
H20 H 0.3209 0.7795 1.3213 0.041 Uiso 1 calc . . R .
C21 C 0.34572(2) 0.730840(13) 1.239670(18) 0.02739(8) Uani 1 d . . . .
C22 C 0.27830(2) 0.752010(13) 1.170120(19) 0.02686(8) Uani 1 d . . . .
H22A H 0.2482 0.7792 1.1892 0.032 Uiso 1 calc . . R .
H22B H 0.3076 0.7657 1.1315 0.032 Uiso 1 calc . . R .
C23 C 0.50873(3) 0.62261(2) 1.28624(3) 0.05023(13) Uani 1 d . . . .
C24 C 0.56228(5) 0.60518(3) 1.36661(4) 0.0922(2) Uani 1 d . . . .
H24A H 0.5935 0.5755 1.3596 0.138 Uiso 1 calc F . R .
H24B H 0.5245 0.5982 1.4013 0.138 Uiso 1 calc . . R .
H24C H 0.6025 0.6309 1.3897 0.138 Uiso 1 calc . . R .
C25 C 0.44726(4) 0.58042(2) 1.25280(3) 0.06241(16) Uani 1 d . . . .
H25A H 0.4800 0.5510 1.2479 0.094 Uiso 1 calc F . R .
H25B H 0.4130 0.5897 1.2014 0.094 Uiso 1 calc . . R .
H25C H 0.4099 0.5739 1.2880 0.094 Uiso 1 calc . . R .
C26 C 0.56980(3) 0.63078(2) 1.23129(4) 0.06432(16) Uani 1 d . . . .
H26A H 0.6007 0.6005 1.2274 0.096 Uiso 1 calc F . R .
H26B H 0.6103 0.6568 1.2525 0.096 Uiso 1 calc . . R .
H26C H 0.5368 0.6403 1.1794 0.096 Uiso 1 calc . . R .
C27 C 0.42472(3) 0.75513(2) 1.46529(2) 0.05722(15) Uani 1 d . . . .
C28 C 0.51980(4) 0.76131(3) 1.50645(3) 0.0850(2) Uani 1 d . . . .
H28A H 0.5466 0.7840 1.4765 0.128 Uiso 1 calc F . R .
H28B H 0.5483 0.7295 1.5098 0.128 Uiso 1 calc . . R .
H28C H 0.5247 0.7743 1.5590 0.128 Uiso 1 calc . . R .
C29 C 0.38282(4) 0.71880(3) 1.51394(3) 0.0804(2) Uani 1 d . . . .
H29A H 0.3886 0.7318 1.5667 0.121 Uiso 1 calc F . R .
H29B H 0.4112 0.6870 1.5168 0.121 Uiso 1 calc . . R .
H29C H 0.3225 0.7149 1.4887 0.121 Uiso 1 calc . . R .
C30 C 0.37795(5) 0.80418(3) 1.46479(3) 0.0885(2) Uani 1 d . . . .
H30A H 0.4019 0.8283 1.4349 0.133 Uiso 1 calc F . R .
H30B H 0.3847 0.8158 1.5184 0.133 Uiso 1 calc . . R .
H30C H 0.3175 0.7997 1.4407 0.133 Uiso 1 calc . . R .
C31 C 0.15758(2) 0.734930(14) 1.055360(19) 0.02778(8) Uani 1 d F . . .
H31 H 0.1078 0.7123 1.0410 0.033 Uiso 1 calc . . R .
C32 C 0.204300(19) 0.730710(12) 0.987890(18) 0.02411(8) Uani 1 d F . . .
C33 C 0.11916(3) 0.786830(17) 1.05965(2) 0.04099(11) Uani 1 d . . . .
H33A H 0.0905 0.7880 1.1028 0.061 Uiso 1 calc F . R .
H33B H 0.0781 0.7939 1.0105 0.061 Uiso 1 calc . . R .
H33C H 0.1647 0.8112 1.0683 0.061 Uiso 1 calc . . R .
C34 C -0.00523(2) 0.731640(16) 0.73232(2) 0.03915(10) Uani 1 d D . . .
C35 C -0.07076(3) 0.702490(19) 0.75233(3) 0.05305(14) Uani 1 d . . . .
C36 C -0.12566(3) 0.67599(2) 0.68958(5) 0.0759(2) Uani 1 d D . . .
H36 H -0.1692 0.6565 0.7019 0.091 Uiso 1 calc . . R .
C37 C -0.11942(3) 0.67688(2) 0.61121(4) 0.07984(18) Uani 1 d . . . .
C38 C -0.05227(3) 0.70336(2) 0.59447(3) 0.06225(14) Uani 1 d D . . .
H38 H -0.0442 0.7031 0.5429 0.075 Uiso 1 calc . . R .
C39 C 0.00493(3) 0.731040(17) 0.65353(2) 0.04580(11) Uani 1 d . . . .
C40 C 0.08002(2) 0.757100(17) 0.63339(2) 0.03993(10) Uani 1 d D . . .
H40A H 0.0787 0.7517 0.5776 0.048 Uiso 1 calc . . R .
H40B H 0.0751 0.7927 0.6416 0.048 Uiso 1 calc . . R .
C41 C -0.07696(3) 0.69471(2) 0.83867(4) 0.06434(17) Uani 1 d . . . .
C42 C 0.00576(4) 0.67103(2) 0.88546(3) 0.06219(17) Uani 1 d . . . .
H42A H 0.0542 0.6918 0.8824 0.093 Uiso 1 calc F . R .
H42B H 0.0127 0.6388 0.8636 0.093 Uiso 1 calc . . R .
H42C H 0.0030 0.6675 0.9401 0.093 Uiso 1 calc . . R .
C43 C -0.09088(4) 0.74378(3) 0.87822(5) 0.0929(2) Uani 1 d . . . .
H43A H -0.0464 0.7670 0.8732 0.139 Uiso 1 calc F . R .
H43B H -0.0884 0.7381 0.9335 0.139 Uiso 1 calc . . R .
H43C H -0.1466 0.7572 0.8528 0.139 Uiso 1 calc . . R .
C44 C -0.14922(4) 0.65839(4) 0.84855(7) 0.1219(4) Uani 1 d . . . .
H44A H -0.1491 0.6555 0.9039 0.183 Uiso 1 calc F . R .
H44B H -0.1391 0.6262 0.8281 0.183 Uiso 1 calc . . R .
H44C H -0.2044 0.6709 0.8198 0.183 Uiso 1 calc . . R .
C45 C -0.18953(6) 0.64221(5) 0.56033(7) 0.0846(3) Uani 0.5684(6) d D 1 . .
C46 C -0.28127(6) 0.66289(7) 0.55837(9) 0.1218(5) Uani 0.5684(6) d D 1 . .
H46A H -0.2862 0.6962 0.5374 0.183 Uiso 0.5684(6) calc D 1 R .
H46B H -0.2903 0.6633 0.6114 0.183 Uiso 0.5684(6) calc D 1 R .
H46C H -0.3241 0.6420 0.5252 0.183 Uiso 0.5684(6) calc D 1 R .
C47 C -0.18659(11) 0.58939(6) 0.59178(11) 0.1547(6) Uani 0.5684(6) d D 1 . .
H47A H -0.1306 0.5752 0.5936 0.232 Uiso 0.5684(6) calc D 1 R .
H47B H -0.2305 0.5698 0.5573 0.232 Uiso 0.5684(6) calc D 1 R .
H47C H -0.1968 0.5897 0.6444 0.232 Uiso 0.5684(6) calc D 1 R .
C48 C -0.17240(8) 0.64432(7) 0.48083(8) 0.1404(5) Uani 0.5684(6) d D 1 . .
H48A H -0.1753 0.6783 0.4630 0.211 Uiso 0.5684(6) calc D 1 R .
H48B H -0.2150 0.6248 0.4446 0.211 Uiso 0.5684(6) calc D 1 R .
H48C H -0.1157 0.6312 0.4827 0.211 Uiso 0.5684(6) calc D 1 R .
C45' C -0.16918(7) 0.64967(5) 0.53128(7) 0.0665(3) Uani 0.4316(6) d D 2 . .
C46' C -0.21049(9) 0.68248(7) 0.46293(9) 0.0894(5) Uani 0.4316(6) d D 2 . .
H46D H -0.2359 0.6622 0.4177 0.134 Uiso 0.4316(6) calc D 2 R .
H46E H -0.1674 0.7039 0.4499 0.134 Uiso 0.4316(6) calc D 2 R .
H46F H -0.2547 0.7024 0.4774 0.134 Uiso 0.4316(6) calc D 2 R .
C47' C -0.23650(11) 0.61821(7) 0.55763(9) 0.0857(5) Uani 0.4316(6) d D 2 . .
H47D H -0.2696 0.6000 0.5129 0.129 Uiso 0.4316(6) calc D 2 R .
H47E H -0.2745 0.6395 0.5786 0.129 Uiso 0.4316(6) calc D 2 R .
H47F H -0.2082 0.5953 0.5981 0.129 Uiso 0.4316(6) calc D 2 R .
C48' C -0.11686(12) 0.61051(7) 0.49948(9) 0.0981(6) Uani 0.4316(6) d D 2 . .
H48D H -0.1513 0.5967 0.4510 0.147 Uiso 0.4316(6) calc D 2 R .
H48E H -0.1005 0.5844 0.5381 0.147 Uiso 0.4316(6) calc D 2 R .
H48F H -0.0657 0.6256 0.4892 0.147 Uiso 0.4316(6) calc D 2 R .
C49 C 0.27326(2) 0.832760(15) 0.75249(2) 0.03511(10) Uani 1 d . . . .
C50 C 0.29481(3) 0.883070(16) 0.76955(2) 0.04329(11) Uani 1 d . . . .
C51 C 0.28174(3) 0.916240(18) 0.70554(3) 0.04947(13) Uani 1 d . . . .
H51 H 0.2954 0.9496 0.7167 0.059 Uiso 1 calc . . R .
C52 C 0.24982(3) 0.902950(17) 0.62629(3) 0.04670(12) Uani 1 d . . . .
C53 C 0.23347(3) 0.852450(16) 0.61141(2) 0.04122(11) Uani 1 d . . . .
H53 H 0.2136 0.8416 0.5592 0.049 Uiso 1 calc . . R .
C54 C 0.24627(2) 0.817890(15) 0.67293(2) 0.03569(10) Uani 1 d . . . .
C55 C 0.23538(2) 0.762700(15) 0.654630(19) 0.03496(10) Uani 1 d . . . .
H55A H 0.2249 0.7581 0.5975 0.042 Uiso 1 calc . . R .
H55B H 0.2892 0.7458 0.6788 0.042 Uiso 1 calc . . R .
C56 C 0.33587(4) 0.90049(2) 0.85481(3) 0.06268(17) Uani 1 d . . . .
C57 C 0.42459(5) 0.87491(3) 0.88328(4) 0.0966(2) Uani 1 d . . . .
H57A H 0.4170 0.8394 0.8811 0.145 Uiso 1 calc F . R .
H57B H 0.4502 0.8848 0.9370 0.145 Uiso 1 calc . . R .
H57C H 0.4619 0.8846 0.8495 0.145 Uiso 1 calc . . R .
C58 C 0.35094(6) 0.95740(2) 0.85882(4) 0.0956(3) Uani 1 d . . . .
H58A H 0.2965 0.9743 0.8413 0.143 Uiso 1 calc F . R .
H58B H 0.3887 0.9664 0.8250 0.143 Uiso 1 calc . . R .
H58C H 0.3771 0.9669 0.9126 0.143 Uiso 1 calc . . R .
C59 C 0.27878(6) 0.88937(3) 0.91125(3) 0.0876(2) Uani 1 d . . . .
H59A H 0.2238 0.9056 0.8929 0.131 Uiso 1 calc F . R .
H59B H 0.3061 0.9014 0.9634 0.131 Uiso 1 calc . . R .
H59C H 0.2701 0.8540 0.9134 0.131 Uiso 1 calc . . R .
C60 C 0.23275(6) 0.94220(2) 0.55958(4) 0.09309(10) Uani 1 d . . . U
C61 C 0.29491(7) 0.98694(3) 0.58192(5) 0.11127(14) Uani 1 d . . . U
H61A H 0.2834 1.0109 0.5395 0.167 Uiso 1 calc F . R .
H61B H 0.3537 0.9756 0.5904 0.167 Uiso 1 calc . . R .
H61C H 0.2863 1.0022 0.6297 0.167 Uiso 1 calc . . R .
C62 C 0.25240(7) 0.92340(3) 0.48606(4) 0.11035(14) Uani 1 d . . . U
H62A H 0.2142 0.8962 0.4657 0.166 Uiso 1 calc F . R .
H62B H 0.3114 0.9120 0.4971 0.166 Uiso 1 calc . . R .
H62C H 0.2445 0.9497 0.4473 0.166 Uiso 1 calc . . R .
C63 C 0.14401(7) 0.96058(3) 0.54833(5) 0.11619(16) Uani 1 d . . . U
H63A H 0.1042 0.9333 0.5346 0.174 Uiso 1 calc F . R .
H63B H 0.1326 0.9848 0.5063 0.174 Uiso 1 calc . . R .
H63C H 0.1369 0.9757 0.5967 0.174 Uiso 1 calc . . R .
C64 C 0.17113(2) 0.683540(14) 0.681710(19) 0.03300(9) Uani 1 d F . . .
H64 H 0.1159 0.6706 0.6893 0.040 Uiso 1 calc . . R .
C65 C 0.24097(2) 0.667060(13) 0.755520(18) 0.02665(8) Uani 1 d F . . .
C66 C 0.18447(3) 0.659810(17) 0.60513(2) 0.04681(12) Uani 1 d . . . .
H66A H 0.1399 0.6710 0.5609 0.070 Uiso 1 calc F . R .
H66B H 0.1818 0.6242 0.6092 0.070 Uiso 1 calc . . R .
H66C H 0.2401 0.6693 0.5972 0.070 Uiso 1 calc . . R .
C67 C 0.23297(3) 0.485750(15) 0.79824(2) 0.03798(10) Uani 1 d F . . .
C68 C 0.14348(3) 0.471590(18) 0.77839(3) 0.04690(12) Uani 1 d . . . .
C69 C 0.11849(3) 0.429540(18) 0.81503(3) 0.05072(13) Uani 1 d F . . .
H69 H 0.0602 0.4208 0.8026 0.061 Uiso 1 calc . . R .
C70 C 0.17653(3) 0.399660(18) 0.86972(3) 0.05202(13) Uani 1 d . . . .
C71 C 0.26264(3) 0.413950(16) 0.88615(3) 0.04525(11) Uani 1 d F . . .
H71 H 0.3030 0.3948 0.9216 0.054 Uiso 1 calc . . R .
C72 C 0.29157(2) 0.455660(14) 0.85207(2) 0.03929(10) Uani 1 d . . . .
C73 C 0.38691(2) 0.467370(14) 0.86945(2) 0.03768(10) Uani 1 d F . . .
H73A H 0.4178 0.4437 0.9083 0.045 Uiso 1 calc . . R .
H73B H 0.4071 0.4631 0.8211 0.045 Uiso 1 calc . . R .
C74 C 0.07726(4) 0.50169(2) 0.71720(3) 0.05844(16) Uani 1 d F . . .
C75 C 0.07328(4) 0.55598(2) 0.74295(4) 0.06541(18) Uani 1 d . . . .
H75A H 0.1299 0.5706 0.7515 0.098 Uiso 1 calc F . R .
H75B H 0.0537 0.5573 0.7914 0.098 Uiso 1 calc . . R .
H75C H 0.0337 0.5741 0.7021 0.098 Uiso 1 calc . . R .
C76 C 0.10261(6) 0.50079(3) 0.63686(4) 0.0885(3) Uani 1 d . . . .
H76A H 0.1600 0.5141 0.6433 0.133 Uiso 1 calc F . R .
H76B H 0.0625 0.5207 0.5991 0.133 Uiso 1 calc . . R .
H76C H 0.1012 0.4671 0.6179 0.133 Uiso 1 calc . . R .
C77 C -0.01347(5) 0.47979(4) 0.70462(6) 0.1084(3) Uani 1 d . . . .
H77A H -0.0533 0.4995 0.6662 0.163 Uiso 1 calc F . R .
H77B H -0.0310 0.4799 0.7541 0.163 Uiso 1 calc . . R .
H77C H -0.0134 0.4462 0.6855 0.163 Uiso 1 calc . . R .
C78 C 0.14484(3) 0.353740(19) 0.90875(3) 0.06212(15) Uani 1 d F . . .
C79 C 0.21690(5) 0.31975(3) 0.94576(6) 0.1244(3) Uani 1 d . . . .
H79A H 0.2570 0.3371 0.9873 0.187 Uiso 1 calc F . R .
H79B H 0.2463 0.3089 0.9061 0.187 Uiso 1 calc . . R .
H79C H 0.1940 0.2913 0.9677 0.187 Uiso 1 calc . . R .
C80 C 0.08314(5) 0.32145(2) 0.84117(5) 0.0932(2) Uani 1 d . . . .
H80A H 0.0627 0.2929 0.8648 0.140 Uiso 1 calc F . R .
H80B H 0.1149 0.3107 0.8033 0.140 Uiso 1 calc . . R .
H80C H 0.0346 0.3414 0.8147 0.140 Uiso 1 calc . . R .
C81 C 0.08735(5) 0.36935(3) 0.96196(5) 0.0992(2) Uani 1 d . . . .
H81A H 0.1200 0.3892 1.0049 0.149 Uiso 1 calc F . R .
H81B H 0.0655 0.3403 0.9831 0.149 Uiso 1 calc . . R .
H81C H 0.0398 0.3886 0.9320 0.149 Uiso 1 calc . . R .
C82 C 0.51756(2) 0.541750(16) 0.77816(2) 0.03918(10) Uani 1 d F . . .
C83 C 0.55720(3) 0.529460(19) 0.71520(2) 0.04840(12) Uani 1 d . . . .
C84 C 0.62728(3) 0.496810(17) 0.73060(2) 0.04386(11) Uani 1 d F . . .
H84 H 0.6550 0.4902 0.6899 0.053 Uiso 1 calc . . R .
C85 C 0.65775(2) 0.473740(16) 0.80278(3) 0.04248(11) Uani 1 d . . . .
C86 C 0.61531(2) 0.483930(15) 0.86285(2) 0.03715(10) Uani 1 d F . . .
H86 H 0.6334 0.4681 0.9118 0.045 Uiso 1 calc . . R .
C87 C 0.54622(2) 0.517340(15) 0.85115(2) 0.03545(10) Uani 1 d . . . .
C88 C 0.50446(2) 0.527630(14) 0.91992(2) 0.03480(9) Uani 1 d F . . .
H88A H 0.5315 0.5066 0.9645 0.042 Uiso 1 calc . . R .
H88B H 0.5154 0.5621 0.9365 0.042 Uiso 1 calc . . R .
C89 C 0.52517(4) 0.55113(3) 0.63253(3) 0.1044(2) Uani 1 d F . . .
C90 C 0.42961(6) 0.53736(7) 0.60061(4) 0.1910(6) Uani 1 d . . . .
H90A H 0.3966 0.5488 0.6371 0.286 Uiso 1 calc F . R .
H90B H 0.4242 0.5018 0.5951 0.286 Uiso 1 calc . . R .
H90C H 0.4082 0.5528 0.5497 0.286 Uiso 1 calc . . R .
C91 C 0.53680(6) 0.60833(3) 0.63718(4) 0.1908(2) Uani 1 d . . . .
H91A H 0.5052 0.6218 0.6734 0.286 Uiso 1 calc F . R .
H91B H 0.5153 0.6225 0.5853 0.286 Uiso 1 calc . . R .
H91C H 0.5972 0.6162 0.6557 0.286 Uiso 1 calc . . R .
C92 C 0.57696(5) 0.53221(4) 0.57268(3) 0.1327(3) Uani 1 d . . . .
H92A H 0.5718 0.4966 0.5680 0.199 Uiso 1 calc F . R .
H92B H 0.6369 0.5411 0.5913 0.199 Uiso 1 calc . . R .
H92C H 0.5543 0.5472 0.5216 0.199 Uiso 1 calc . . R .
C93 C 0.73514(3) 0.43785(2) 0.81599(3) 0.07013(15) Uani 1 d E . . .
C94 C 0.80298(7) 0.45185(7) 0.87650(9) 0.0939(5) Uani 0.5174(7) d E 1 . .
H94A H 0.7936 0.4399 0.9262 0.141 Uiso 0.5174(7) calc E 1 R .
H94B H 0.8073 0.4876 0.8780 0.141 Uiso 0.5174(7) calc E 1 R .
H94C H 0.8557 0.4379 0.8678 0.141 Uiso 0.5174(7) calc E 1 R .
C95 C 0.69677(8) 0.38654(4) 0.84046(8) 0.0774(3) Uani 0.5174(7) d E 1 . .
H95A H 0.6364 0.3907 0.8392 0.116 Uiso 0.5174(7) calc E 1 R .
H95B H 0.7275 0.3773 0.8932 0.116 Uiso 0.5174(7) calc E 1 R .
H95C H 0.7034 0.3609 0.8036 0.116 Uiso 0.5174(7) calc E 1 R .
C96 C 0.75842(7) 0.42253(6) 0.73784(7) 0.0792(4) Uani 0.5174(7) d E 1 . .
H96A H 0.7200 0.3966 0.7127 0.119 Uiso 0.5174(7) calc E 1 R .
H96B H 0.8171 0.4106 0.7490 0.119 Uiso 0.5174(7) calc E 1 R .
H96C H 0.7527 0.4508 0.7030 0.119 Uiso 0.5174(7) calc E 1 R .
C94' C 0.73016(11) 0.39918(6) 0.76920(13) 0.1393(6) Uani 0.4826(7) d E 2 . .
H94D H 0.6833 0.3781 0.7754 0.209 Uiso 0.4826(7) calc E 2 R .
H94E H 0.7835 0.3808 0.7828 0.209 Uiso 0.4826(7) calc E 2 R .
H94F H 0.7200 0.4102 0.7149 0.209 Uiso 0.4826(7) calc E 2 R .
C95' C 0.81949(7) 0.47406(7) 0.80259(9) 0.1125(5) Uani 0.4826(7) d E 2 . .
H95D H 0.8088 0.4845 0.7480 0.169 Uiso 0.4826(7) calc E 2 R .
H95E H 0.8723 0.4551 0.8159 0.169 Uiso 0.4826(7) calc E 2 R .
H95F H 0.8247 0.5029 0.8363 0.169 Uiso 0.4826(7) calc E 2 R .
C96' C 0.77830(7) 0.42760(6) 0.90739(7) 0.0846(4) Uani 0.4826(7) d E 2 . .
H96D H 0.7395 0.4081 0.9302 0.127 Uiso 0.4826(7) calc E 2 R .
H96E H 0.7898 0.4588 0.9352 0.127 Uiso 0.4826(7) calc E 2 R .
H96F H 0.8316 0.4097 0.9119 0.127 Uiso 0.4826(7) calc E 2 R .
C97 C 0.36933(2) 0.529580(14) 0.96786(2) 0.03363(9) Uani 1 d F 1 . .
H97 H 0.3104 0.5160 0.9532 0.040 Uiso 1 calc F 1 R .
C98 C 0.35885(2) 0.585390(13) 0.974620(18) 0.02704(8) Uani 1 d F 1 . .
C99 C 0.41185(3) 0.505760(17) 1.04761(2) 0.05299(12) Uani 1 d F 1 . .
H99A H 0.4173 0.4705 1.0407 0.079 Uiso 1 calc F 1 R .
H99B H 0.3767 0.5118 1.0849 0.079 Uiso 1 calc F 1 R .
H99C H 0.4683 0.5200 1.0674 0.079 Uiso 1 calc F 1 R .
C100 C 0.58497(3) 0.72826(3) 1.08378(5) 0.0791(2) Uani 1 d F 1 . .
H10D H 0.6026 0.7022 1.0528 0.119 Uiso 1 calc F 1 R .
H10E H 0.5804 0.7151 1.1343 0.119 Uiso 1 calc F 1 R .
H10F H 0.6272 0.7546 1.0921 0.119 Uiso 1 calc F 1 R .
C101 C 0.49769(2) 0.748630(17) 1.03975(2) 0.04108(11) Uani 1 d F 1 . .
H101 H 0.5038 0.7619 0.9885 0.049 Uiso 1 calc F 1 R .
C102 C 0.46487(3) 0.789750(17) 1.08377(3) 0.04507(12) Uani 1 d F 1 . .
H10G H 0.4574 0.7769 1.1342 0.054 Uiso 1 calc F 1 R .
H10H H 0.4086 0.8005 1.0531 0.054 Uiso 1 calc F 1 R .
C103 C 0.52611(3) 0.83496(2) 1.09951(3) 0.05991(15) Uani 1 d F 1 . .
H10I H 0.5022 0.8601 1.1277 0.090 Uiso 1 calc F 1 R .
H10J H 0.5328 0.8483 1.0498 0.090 Uiso 1 calc F 1 R .
H10K H 0.5816 0.8247 1.1309 0.090 Uiso 1 calc F 1 R .
C104 C 0.47063(3) 0.74323(3) 0.74668(3) 0.07162(19) Uani 1 d F 1 . .
H10L H 0.4410 0.7745 0.7342 0.107 Uiso 1 calc F 1 R .
H10M H 0.4366 0.7170 0.7167 0.107 Uiso 1 calc F 1 R .
H10N H 0.5259 0.7448 0.7333 0.107 Uiso 1 calc F 1 R .
C105 C 0.48352(3) 0.73288(2) 0.83335(3) 0.05542(13) Uani 1 d F 1 . .
H105 H 0.5178 0.7604 0.8622 0.067 Uiso 1 calc F 1 R .
C106 C 0.53023(3) 0.68614(2) 0.86041(3) 0.06014(15) Uani 1 d F 1 . .
H10O H 0.4979 0.6588 0.8308 0.072 Uiso 1 calc F 1 R .
H10P H 0.5301 0.6813 0.9160 0.072 Uiso 1 calc F 1 R .
C107 C 0.62224(4) 0.68267(5) 0.85241(5) 0.1332(4) Uani 1 d F 1 . .
H10Q H 0.6458 0.6507 0.8712 0.200 Uiso 1 calc F 1 R .
H10R H 0.6561 0.7085 0.8834 0.200 Uiso 1 calc F 1 R .
H10S H 0.6237 0.6865 0.7975 0.200 Uiso 1 calc F 1 R .
C108 C 0.01252(7) 0.87717(3) 0.86635(4) 0.1162(3) Uani 1 d G 1 . .
H10T H 0.0408 0.9047 0.8973 0.174 Uiso 1 calc G 1 R .
H10U H 0.0439 0.8470 0.8837 0.174 Uiso 1 calc G 1 R .
H10V H -0.0456 0.8742 0.8732 0.174 Uiso 1 calc G 1 R .
C109 C 0.01002(10) 0.88590(3) 0.78025(5) 0.1453(5) Uani 1 d G 1 . .
C110 C 0.04685(9) 0.91768(6) 0.74819(7) 0.2202(6) Uani 1 d G 1 . .
H11V H 0.0056 0.9273 0.6997 0.264 Uiso 1 calc G 1 R .
H11W H 0.0935 0.9004 0.7318 0.264 Uiso 1 calc G 1 R .
C111 C 0.08580(7) 0.96607(4) 0.78673(7) 0.1171(4) Uani 1 d G 1 . .
H11X H 0.1119 0.9840 0.7503 0.176 Uiso 1 calc G 1 R .
H11Y H 0.1291 0.9586 0.8343 0.176 Uiso 1 calc G 1 R .
H H 0.0410 0.9861 0.7999 0.176 Uiso 1 calc G 1 R .
C112 C 0.87820(8) 0.83354(5) 0.52907(6) 0.1328(4) Uani 1 d H 1 . .
H11D H 0.8340 0.8337 0.4796 0.159 Uiso 1 calc H 1 R .
H11E H 0.9023 0.8002 0.5370 0.159 Uiso 1 calc H 1 R .
C113 C 0.94996(11) 0.87032(7) 0.52259(7) 0.1801(7) Uani 1 d H 1 . .
H11F H 0.9743 0.8609 0.4789 0.270 Uiso 1 calc H 1 R .
H11G H 0.9944 0.8698 0.5710 0.270 Uiso 1 calc H 1 R .
H11H H 0.9262 0.9033 0.5138 0.270 Uiso 1 calc H 1 R .
C114 C 0.80451(8) 0.89783(5) 0.59342(6) 0.1639(4) Uani 1 d H 1 . .
H11I H 0.8503 0.9212 0.5904 0.197 Uiso 1 calc H 1 R .
H11J H 0.7854 0.9047 0.6417 0.197 Uiso 1 calc H 1 R .
C115 C 0.72680(9) 0.90458(7) 0.51925(7) 0.3073(6) Uani 1 d H 1 . .
H11K H 0.7063 0.9384 0.5173 0.461 Uiso 1 calc H 1 R .
H11L H 0.6808 0.8822 0.5234 0.461 Uiso 1 calc H 1 R .
H11M H 0.7457 0.8973 0.4716 0.461 Uiso 1 calc H 1 R .
C116 C 0.78003(8) 0.80061(6) 0.60207(10) 0.1760(6) Uani 1 d H 1 . .
H11N H 0.7348 0.7978 0.5536 0.211 Uiso 1 calc H 1 R .
H11O H 0.8147 0.7705 0.6077 0.211 Uiso 1 calc H 1 R .
C117 C 0.74188(8) 0.80535(9) 0.66813(12) 0.2242(11) Uani 1 d H 1 . .
H11P H 0.7067 0.7766 0.6710 0.336 Uiso 1 calc H 1 R .
H11Q H 0.7065 0.8348 0.6620 0.336 Uiso 1 calc H 1 R .
H11R H 0.7866 0.8079 0.7162 0.336 Uiso 1 calc H 1 R .
C118 C 0.46953(11) 0.39094(8) 0.67901(10) 0.2318(9) Uani 1 d I 1 . .
H11S H 0.4498 0.4246 0.6820 0.348 Uiso 1 calc I 1 R .
H11T H 0.4853 0.3861 0.6292 0.348 Uiso 1 calc I 1 R .
H11U H 0.5190 0.3850 0.7220 0.348 Uiso 1 calc I 1 R .
C119 C 0.40252(5) 0.35739(4) 0.68458(4) 0.1003(3) Uani 1 d I 1 . .
C120 C 0.40520(5) 0.30490(3) 0.68191(4) 0.0925(3) Uani 1 d I 1 . .
H120 H 0.4546 0.2883 0.6755 0.111 Uiso 1 calc I 1 R .
C121 C 0.33181(6) 0.27855(4) 0.68921(5) 0.0983(3) Uani 1 d I 1 . .
H121 H 0.3325 0.2439 0.6873 0.118 Uiso 1 calc I 1 R .
C122 C 0.26136(6) 0.30139(5) 0.69881(5) 0.1034(3) Uani 1 d I 1 . .
H122 H 0.2133 0.2833 0.7048 0.124 Uiso 1 calc I 1 R .
C123 C 0.26081(5) 0.35315(4) 0.69973(4) 0.0896(3) Uani 1 d I 1 . .
H123 H 0.2111 0.3696 0.7057 0.108 Uiso 1 calc I 1 R .
C124 C 0.32770(5) 0.37944(3) 0.69254(4) 0.0852(2) Uani 1 d I 1 . .
H124 H 0.3242 0.4141 0.6929 0.102 Uiso 1 calc I 1 R .
C125 C 0.03680(15) 0.53474(8) 0.38824(13) 0.2711(11) Uani 1 d J 1 . .
H12A H 0.0034 0.5329 0.3343 0.407 Uiso 1 calc J 1 R .
H12B H 0.0080 0.5561 0.4184 0.407 Uiso 1 calc J 1 R .
H12C H 0.0426 0.5020 0.4113 0.407 Uiso 1 calc J 1 R .
C126 C 0.11344(10) 0.55270(4) 0.38927(6) 0.1601(5) Uani 1 d J 1 . .
C127 C 0.12966(8) 0.56088(4) 0.31502(5) 0.1227(4) Uani 1 d J 1 . .
H127 H 0.0887 0.5528 0.2688 0.147 Uiso 1 calc J 1 R .
C128 C 0.20624(7) 0.58085(3) 0.31181(4) 0.0979(3) Uani 1 d J 1 . .
H128 H 0.2200 0.5846 0.2627 0.117 Uiso 1 calc J 1 R .
C129 C 0.26650(9) 0.59633(5) 0.38171(6) 0.1597(4) Uani 1 d J 1 . .
H129 H 0.3161 0.6138 0.3780 0.192 Uiso 1 calc J 1 R .
C130 C 0.25240(8) 0.58610(5) 0.45159(6) 0.1560(4) Uani 1 d J 1 . .
H130 H 0.2938 0.5940 0.4977 0.187 Uiso 1 calc J 1 R .
C131 C 0.17727(8) 0.56401(4) 0.45631(4) 0.1181(4) Uani 1 d J 1 . .
H131 H 0.1682 0.5562 0.5062 0.142 Uiso 1 calc J 1 R .
C132 C 0.31633(18) 0.37981(9) 0.15554(15) 0.989(5) Uani 1 d K 1 D .
H13G H 0.3506 0.3525 0.1438 1.484 Uiso 1 calc K 1 R .
H13H H 0.3072 0.4035 0.1128 1.484 Uiso 1 calc K 1 R .
H13I H 0.2614 0.3675 0.1615 1.484 Uiso 1 calc K 1 R .
C139 C -0.01342(3) 0.77377(3) 0.36493(2) 0.2374(9) Uani 1 d L 1 . .
H139 H -0.0538 0.7995 0.3563 0.285 Uiso 1 calc L 1 R .
C140 C 0.07200(3) 0.78328(3) 0.36248(3) 0.4187(13) Uani 1 d L 1 DG .
C141 C 0.13242(4) 0.74482(4) 0.37543(4) 0.0930(3) Uani 1 d L 1 G .
H141 H 0.1896 0.7512 0.3738 0.112 Uiso 1 calc L 1 R .
C142 C 0.10742(6) 0.69684(4) 0.39084(5) 0.3564(7) Uani 1 d L 1 G .
H142 H 0.1478 0.6711 0.3995 0.428 Uiso 1 calc L 1 R .
C143 C 0.02199(6) 0.68733(3) 0.39329(5) 0.3011(9) Uani 1 d L 1 G .
H143 H 0.0053 0.6552 0.4036 0.361 Uiso 1 calc L 1 R .
C144 C -0.03843(4) 0.72579(3) 0.38034(3) 0.593(4) Uani 1 d L 1 G .
H144 H -0.0956 0.7194 0.3820 0.712 Uiso 1 calc L 1 R .
C145 C 0.09405(11) 0.83141(5) 0.34335(12) 0.3176(11) Uani 1 d . . D .
H14G H 0.0444 0.8528 0.3371 0.476 Uiso 1 calc L . R .
H14H H 0.1130 0.8306 0.2945 0.476 Uiso 1 calc L . R .
H14I H 0.1400 0.8440 0.3853 0.476 Uiso 1 calc L . 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
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C133 C132 1.524(2) . ?
C134 H134 0.9300 . ?
C134 C135 1.3900 . ?
C135 H135 0.9300 . ?
C135 C136 1.3900 . ?
C136 H136 0.9300 . ?
C136 C137 1.3900 . ?
C137 H137 0.9300 . ?
C137 C138 1.3900 . ?
C138 H138 0.9300 . ?
Mg4 Mg2 3.45576(17) . ?
Mg4 Mg3 3.46728(17) . ?
Mg4 Mg1 3.67155(17) . ?
Mg4 O3 2.0516(3) . ?
Mg4 O7 2.1035(2) . ?
Mg4 O11 2.0132(3) . ?
Mg4 O13 2.0805(3) . ?
Mg4 H13 2.3084 . ?
Mg4 O14 2.0226(3) . ?
Mg4 C98 2.8597(4) . ?
Mg2 N2 2.2333(3) . ?
Mg2 O4 2.0424(2) . ?
Mg2 O5 1.9504(3) . ?
Mg2 O6 1.9822(3) . ?
Mg2 O7 2.0511(3) . ?
Mg2 C65 2.8665(4) . ?
Mg3 N1 2.2095(3) . ?
Mg3 O1 1.8906(3) . ?
Mg3 O2 1.9367(2) . ?
Mg3 O3 2.0700(3) . ?
Mg3 O12 2.0121(3) . ?
Mg3 H13 2.3348 . ?
Mg3 C16 2.8503(3) . ?
Mg1 N3 2.2053(3) . ?
Mg1 O8 2.0277(3) . ?
Mg1 O9 1.9146(3) . ?
Mg1 O10 1.9071(4) . ?
Mg1 O11 2.1207(3) . ?
N1 C7 1.4940(5) . ?
N1 C22 1.4983(4) . ?
N1 C31 1.4811(4) . ?
N2 C40 1.4882(4) . ?
N2 C55 1.4779(5) . ?
N2 C64 1.4887(5) . ?
N3 C73 1.4798(5) . ?
N3 C88 1.5048(5) . ?
N3 C97 1.4783(5) . ?
N4 H4 0.9100 . ?
N4 C112 1.4840(16) . ?
N4 C114 1.4780(16) . ?
N4 C116 1.5496(18) . ?
O1 C1 1.3251(4) . ?
O2 C16 1.3331(4) . ?
O3 C32 1.2748(4) . ?
O4 C32 1.2422(4) . ?
O5 C34 1.3525(4) . ?
O6 C49 1.3513(5) . ?
O7 C65 1.2888(4) . ?
O8 C65 1.2147(4) . ?
O9 C67 1.3174(5) . ?
O10 C82 1.3239(5) . ?
O11 C98 1.2830(4) . ?
O12 C98 1.2346(4) . ?
O13 H13 1.0265 . ?
O13 C101 1.4585(5) . ?
O14 H14 0.8199 . ?
O14 C105 1.4354(6) . ?
O15 H15 0.8200 . ?
O15 C109 1.3983(11) . ?
C1 C2 1.4133(5) . ?
C1 C6 1.4088(5) . ?
C2 C3 1.4007(6) . ?
C2 C8 1.5388(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.3813(7) . ?
C4 C5 1.3981(5) . ?
C4 C12 1.5428(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.3953(5) . ?
C6 C7 1.5147(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.5357(9) . ?
C8 C10 1.5341(7) . ?
C8 C11 1.5250(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.5476(15) . ?
C12 C14 1.5164(12) . ?
C12 C15 1.4857(15) . ?
C12 C13' 1.5591(15) . ?
C12 C14' 1.415(2) . ?
C12 C15' 1.541(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16 C17 1.4216(5) . ?
C16 C21 1.3969(5) . ?
C17 C18 1.3916(6) . ?
C17 C23 1.5412(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.3810(7) . ?
C19 C20 1.4000(5) . ?
C19 C27 1.5371(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.4005(5) . ?
C21 C22 1.5193(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.5219(7) . ?
C23 C25 1.5167(7) . ?
C23 C26 1.5237(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.5188(8) . ?
C27 C29 1.5363(10) . ?
C27 C30 1.5090(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.5260(5) . ?
C31 C33 1.5278(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.4074(7) . ?
C34 C39 1.4086(6) . ?
C35 C36 1.4130(8) . ?
C35 C41 1.5327(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.3814(11) . ?
C37 C38 1.3668(8) . ?
C37 C45 1.5543(12) . ?
C37 C45' 1.5976(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.4077(6) . ?
C39 C40 1.4914(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.5107(7) . ?
C41 C43 1.5223(10) . ?
C41 C44 1.5441(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.5509(15) . ?
C45 C47 1.513(2) . ?
C45 C48 1.4631(19) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45' C46' 1.4952(19) . ?
C45' C47' 1.513(2) . ?
C45' C48' 1.519(2) . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49 C50 1.4055(6) . ?
C49 C54 1.3989(5) . ?
C50 C51 1.3964(6) . ?
C50 C56 1.5374(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.3907(6) . ?
C52 C53 1.3909(6) . ?
C52 C60 1.5373(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.3888(6) . ?
C54 C55 1.5143(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.5394(9) . ?
C56 C58 1.5432(9) . ?
C56 C59 1.5088(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.5434(12) . ?
C60 C62 1.4670(11) . ?
C60 C63 1.4614(14) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.5452(4) . ?
C64 C66 1.5275(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.4319(6) . ?
C67 C72 1.4054(5) . ?
C68 C69 1.3953(7) . ?
C68 C74 1.5338(7) . ?
C69 H69 0.9300 . ?
C69 C70 1.4053(6) . ?
C70 C71 1.3831(6) . ?
C70 C78 1.5436(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.3910(6) . ?
C72 C73 1.5050(6) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.5275(9) . ?
C74 C76 1.5340(9) . ?
C74 C77 1.5227(10) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.4846(9) . ?
C78 C80 1.5924(9) . ?
C78 C81 1.4992(11) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.4178(7) . ?
C82 C87 1.3990(5) . ?
C83 C84 1.3911(6) . ?
C83 C89 1.5155(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.3746(6) . ?
C85 C86 1.3909(6) . ?
C85 C93 1.5345(7) . ?
C86 H86 0.9300 . ?
C86 C87 1.3933(5) . ?
C87 C88 1.5160(6) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.5324(12) . ?
C89 C91 1.5442(12) . ?
C89 C92 1.5499(11) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.3658(13) . ?
C93 C95 1.6008(13) . ?
C93 C96 1.5376(15) . ?
C93 C94' 1.3057(19) . ?
C93 C95' 1.7128(16) . ?
C93 C96' 1.5914(13) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C94' H94D 0.9600 . ?
C94' H94E 0.9600 . ?
C94' H94F 0.9600 . ?
C95' H95D 0.9600 . ?
C95' H95E 0.9600 . ?
C95' H95F 0.9600 . ?
C96' H96D 0.9600 . ?
C96' H96E 0.9600 . ?
C96' H96F 0.9600 . ?
C97 H97 0.9800 . ?
C97 C98 1.5128(5) . ?
C97 C99 1.5253(5) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C100 C101 1.5170(7) . ?
C101 H101 0.9800 . ?
C101 C102 1.5005(7) . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C102 C103 1.5373(7) . ?
C103 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 C105 1.4897(7) . ?
C105 H105 0.9800 . ?
C105 C106 1.4749(8) . ?
C106 H10O 0.9700 . ?
C106 H10P 0.9700 . ?
C106 C107 1.5017(9) . ?
C107 H10Q 0.9600 . ?
C107 H10R 0.9600 . ?
C107 H10S 0.9600 . ?
C108 H10T 0.9600 . ?
C108 H10U 0.9600 . ?
C108 H10V 0.9600 . ?
C108 C109 1.4978(12) . ?
C109 C110 1.236(2) . ?
C110 H11V 0.9700 . ?
C110 H11W 0.9700 . ?
C110 C111 1.5216(18) . ?
C111 H11X 0.9600 . ?
C111 H11Y 0.9600 . ?
C111 H 0.9600 . ?
C112 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 C113 1.530(2) . ?
C113 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C114 H11I 0.9700 . ?
C114 H11J 0.9700 . ?
C114 C115 1.5669(16) . ?
C115 H11K 0.9600 . ?
C115 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C116 H11N 0.9700 . ?
C116 H11O 0.9700 . ?
C116 C117 1.418(3) . ?
C117 H11P 0.9600 . ?
C117 H11Q 0.9600 . ?
C117 H11R 0.9600 . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C118 C119 1.413(2) . ?
C119 C120 1.4088(15) . ?
C119 C124 1.3621(13) . ?
C120 H120 0.9300 . ?
C120 C121 1.3931(13) . ?
C121 H121 0.9300 . ?
C121 C122 1.3190(14) . ?
C122 H122 0.9300 . ?
C122 C123 1.3876(15) . ?
C123 H123 0.9300 . ?
C123 C124 1.3043(12) . ?
C124 H124 0.9300 . ?
C125 H12A 0.9600 . ?
C125 H12B 0.9600 . ?
C125 H12C 0.9600 . ?
C125 C126 1.304(3) . ?
C126 C127 1.3844(15) . ?
C126 C131 1.3820(14) . ?
C127 H127 0.9300 . ?
C127 C128 1.3411(16) . ?
C128 H128 0.9300 . ?
C128 C129 1.4157(13) . ?
C129 H129 0.9300 . ?
C129 C130 1.3081(16) . ?
C130 H130 0.9300 . ?
C130 C131 1.3509(18) . ?
C131 H131 0.9300 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C139 H139 0.9300 . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C140 C141 1.3900 . ?
C140 C145 1.3966(18) . ?
C141 H141 0.9300 . ?
C141 C142 1.3900 . ?
C142 H142 0.9300 . ?
C142 C143 1.3900 . ?
C143 H143 0.9300 . ?
C143 C144 1.3900 . ?
C144 H144 0.9300 . ?
C145 H14G 0.9600 . ?
C145 H14H 0.9600 . ?
C145 H14I 0.9600 . ?

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
C134 C133 C138 120.0 . . ?
C134 C133 C132 119.20(11) . . ?
C138 C133 C132 120.47(11) . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C136 C137 C138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
Mg2 Mg4 Mg3 106.336(4) . . ?
Mg2 Mg4 Mg1 105.432(4) . . ?
Mg2 Mg4 H13 127.0 . . ?
Mg3 Mg4 Mg1 106.152(4) . . ?
Mg3 Mg4 H13 42.0 . . ?
Mg1 Mg4 H13 122.1 . . ?
O3 Mg4 Mg2 73.960(7) . . ?
O3 Mg4 Mg3 32.892(7) . . ?
O3 Mg4 Mg1 120.860(8) . . ?
O3 Mg4 O7 88.301(10) . . ?
O3 Mg4 O13 84.427(10) . . ?
O3 Mg4 H13 62.8 . . ?
O3 Mg4 C98 85.556(10) . . ?
O7 Mg4 Mg2 33.237(7) . . ?
O7 Mg4 Mg3 112.680(8) . . ?
O7 Mg4 Mg1 72.360(7) . . ?
O7 Mg4 H13 151.1 . . ?
O7 Mg4 C98 106.639(10) . . ?
O11 Mg4 Mg2 125.453(7) . . ?
O11 Mg4 Mg3 80.869(8) . . ?
O11 Mg4 Mg1 28.137(7) . . ?
O11 Mg4 O3 104.175(11) . . ?
O11 Mg4 O7 93.243(10) . . ?
O11 Mg4 O13 104.926(11) . . ?
O11 Mg4 H13 94.8 . . ?
O11 Mg4 O14 119.104(13) . . ?
O11 Mg4 C98 23.179(10) . . ?
O13 Mg4 Mg2 128.380(9) . . ?
O13 Mg4 Mg3 68.315(9) . . ?
O13 Mg4 Mg1 125.740(9) . . ?
O13 Mg4 O7 161.586(12) . . ?
O13 Mg4 H13 26.4 . . ?
O13 Mg4 C98 89.670(10) . . ?
O14 Mg4 Mg2 75.767(8) . . ?
O14 Mg4 Mg3 154.717(9) . . ?
O14 Mg4 Mg1 97.224(9) . . ?
O14 Mg4 O3 136.215(12) . . ?
O14 Mg4 O7 83.242(10) . . ?
O14 Mg4 O13 90.347(11) . . ?
O14 Mg4 H13 116.3 . . ?
O14 Mg4 C98 137.982(12) . . ?
C98 Mg4 Mg2 133.040(7) . . ?
C98 Mg4 Mg3 58.485(7) . . ?
C98 Mg4 Mg1 51.020(7) . . ?
C98 Mg4 H13 74.0 . . ?
N2 Mg2 Mg4 107.886(9) . . ?
N2 Mg2 C65 56.051(10) . . ?
O4 Mg2 Mg4 65.911(8) . . ?
O4 Mg2 N2 170.760(12) . . ?
O4 Mg2 O7 92.014(10) . . ?
O4 Mg2 C65 115.490(10) . . ?
O5 Mg2 Mg4 140.484(10) . . ?
O5 Mg2 N2 87.146(12) . . ?
O5 Mg2 O4 93.799(11) . . ?
O5 Mg2 O6 141.221(13) . . ?
O5 Mg2 O7 121.805(12) . . ?
O5 Mg2 C65 113.489(11) . . ?
O6 Mg2 Mg4 76.864(8) . . ?
O6 Mg2 N2 89.186(12) . . ?
O6 Mg2 O4 95.755(11) . . ?
O6 Mg2 O7 95.336(11) . . ?
O6 Mg2 C65 95.878(12) . . ?
O7 Mg2 Mg4 34.203(6) . . ?
O7 Mg2 N2 79.727(10) . . ?
O7 Mg2 C65 23.753(9) . . ?
C65 Mg2 Mg4 55.819(6) . . ?
Mg4 Mg3 H13 41.4 . . ?
N1 Mg3 Mg4 107.007(8) . . ?
N1 Mg3 H13 102.1 . . ?
N1 Mg3 C16 74.659(10) . . ?
O1 Mg3 Mg4 135.577(9) . . ?
O1 Mg3 N1 89.732(12) . . ?
O1 Mg3 O2 132.553(11) . . ?
O1 Mg3 O3 122.244(10) . . ?
O1 Mg3 O12 99.315(12) . . ?
O1 Mg3 H13 168.2 . . ?
O1 Mg3 C16 115.015(11) . . ?
O2 Mg3 Mg4 88.662(8) . . ?
O2 Mg3 N1 92.058(11) . . ?
O2 Mg3 O3 104.424(11) . . ?
O2 Mg3 O12 88.839(11) . . ?
O2 Mg3 H13 47.3 . . ?
O2 Mg3 C16 23.847(10) . . ?
O3 Mg3 Mg4 32.562(7) . . ?
O3 Mg3 N1 78.055(10) . . ?
O3 Mg3 H13 62.0 . . ?
O3 Mg3 C16 115.359(11) . . ?
O12 Mg3 Mg4 59.883(8) . . ?
O12 Mg3 N1 166.845(12) . . ?
O12 Mg3 O3 89.009(11) . . ?
O12 Mg3 H13 69.2 . . ?
O12 Mg3 C16 109.473(11) . . ?
C16 Mg3 Mg4 109.097(8) . . ?
C16 Mg3 H13 68.3 . . ?
N3 Mg1 Mg4 101.839(9) . . ?
O8 Mg1 Mg4 61.229(8) . . ?
O8 Mg1 N3 162.010(12) . . ?
O8 Mg1 O11 86.455(10) . . ?
O9 Mg1 Mg4 128.682(11) . . ?
O9 Mg1 N3 89.026(12) . . ?
O9 Mg1 O8 97.184(12) . . ?
O9 Mg1 O11 121.820(13) . . ?
O10 Mg1 Mg4 107.036(11) . . ?
O10 Mg1 N3 92.025(13) . . ?
O10 Mg1 O8 98.666(14) . . ?
O10 Mg1 O9 122.709(15) . . ?
O10 Mg1 O11 113.845(13) . . ?
O11 Mg1 Mg4 26.594(7) . . ?
O11 Mg1 N3 75.967(11) . . ?
C7 N1 Mg3 109.80(2) . . ?
C7 N1 C22 109.80(2) . . ?
C22 N1 Mg3 108.644(19) . . ?
C31 N1 Mg3 105.79(2) . . ?
C31 N1 C7 111.66(2) . . ?
C31 N1 C22 111.03(3) . . ?
C40 N2 Mg2 110.86(2) . . ?
C40 N2 C64 112.27(3) . . ?
C55 N2 Mg2 110.167(19) . . ?
C55 N2 C40 108.75(3) . . ?
C55 N2 C64 111.12(3) . . ?
C64 N2 Mg2 103.62(2) . . ?
C73 N3 Mg1 108.93(2) . . ?
C73 N3 C88 111.51(3) . . ?
C88 N3 Mg1 106.57(2) . . ?
C97 N3 Mg1 105.96(2) . . ?
C97 N3 C73 111.45(3) . . ?
C97 N3 C88 112.10(3) . . ?
C112 N4 H4 105.1 . . ?
C112 N4 C116 104.08(10) . . ?
C114 N4 H4 105.1 . . ?
C114 N4 C112 114.21(9) . . ?
C114 N4 C116 121.70(9) . . ?
C116 N4 H4 105.1 . . ?
C1 O1 Mg3 129.71(2) . . ?
C16 O2 Mg3 120.18(2) . . ?
Mg4 O3 Mg3 114.546(11) . . ?
C32 O3 Mg4 125.65(2) . . ?
C32 O3 Mg3 117.78(2) . . ?
C32 O4 Mg2 135.91(2) . . ?
C34 O5 Mg2 125.91(3) . . ?
C49 O6 Mg2 118.74(2) . . ?
Mg2 O7 Mg4 112.561(11) . . ?
C65 O7 Mg4 122.87(2) . . ?
C65 O7 Mg2 116.381(19) . . ?
C65 O8 Mg1 142.80(2) . . ?
C67 O9 Mg1 132.20(2) . . ?
C82 O10 Mg1 128.41(3) . . ?
Mg4 O11 Mg1 125.269(12) . . ?
C98 O11 Mg4 118.68(2) . . ?
C98 O11 Mg1 115.07(2) . . ?
C98 O12 Mg3 149.05(2) . . ?
Mg4 O13 H13 89.3 . . ?
C101 O13 Mg4 131.34(2) . . ?
C101 O13 H13 133.5 . . ?
Mg4 O14 H14 115.0 . . ?
C105 O14 Mg4 135.16(3) . . ?
C105 O14 H14 109.5 . . ?
C109 O15 H15 109.5 . . ?
O1 C1 C2 120.94(3) . . ?
O1 C1 C6 120.11(3) . . ?
C6 C1 C2 118.94(3) . . ?
C1 C2 C8 120.48(4) . . ?
C3 C2 C1 117.51(4) . . ?
C3 C2 C8 122.01(4) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.55(4) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 116.89(4) . . ?
C3 C4 C12 121.27(4) . . ?
C5 C4 C12 121.84(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.01(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 119.77(3) . . ?
C5 C6 C1 120.91(3) . . ?
C5 C6 C7 119.25(3) . . ?
N1 C7 C6 113.72(3) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C2 111.02(4) . . ?
C10 C8 C2 108.78(4) . . ?
C10 C8 C9 109.57(5) . . ?
C11 C8 C2 112.38(4) . . ?
C11 C8 C9 106.30(5) . . ?
C11 C8 C10 108.72(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C13 114.64(5) . . ?
C4 C12 C13' 109.39(7) . . ?
C13 C12 C13' 134.57(7) . . ?
C14 C12 C4 111.21(7) . . ?
C14 C12 C13 107.70(7) . . ?
C14 C12 C13' 43.07(7) . . ?
C14 C12 C15' 140.33(9) . . ?
C15 C12 C4 111.11(6) . . ?
C15 C12 C13 105.64(8) . . ?
C15 C12 C14 106.04(7) . . ?
C15 C12 C13' 66.80(8) . . ?
C15 C12 C15' 41.05(13) . . ?
C14' C12 C4 107.84(9) . . ?
C14' C12 C13 50.18(14) . . ?
C14' C12 C14 64.41(12) . . ?
C14' C12 C15 140.51(11) . . ?
C14' C12 C13' 105.98(11) . . ?
C14' C12 C15' 122.46(19) . . ?
C15' C12 C4 103.37(7) . . ?
C15' C12 C13 73.12(14) . . ?
C15' C12 C13' 107.40(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 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 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O2 C16 Mg3 35.969(13) . . ?
O2 C16 C17 121.48(3) . . ?
O2 C16 C21 119.42(3) . . ?
C17 C16 Mg3 133.13(3) . . ?
C21 C16 Mg3 96.046(18) . . ?
C21 C16 C17 119.01(3) . . ?
C16 C17 C23 120.77(3) . . ?
C18 C17 C16 117.58(4) . . ?
C18 C17 C23 121.58(3) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 C17 124.53(4) . . ?
C19 C18 H18 117.7 . . ?
C18 C19 C20 116.85(4) . . ?
C18 C19 C27 120.85(4) . . ?
C20 C19 C27 122.28(4) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.05(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.62(3) . . ?
C16 C21 C22 120.40(3) . . ?
C20 C21 C22 118.94(3) . . ?
N1 C22 C21 113.57(3) . . ?
N1 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C17 111.10(4) . . ?
C24 C23 C26 108.21(5) . . ?
C25 C23 C17 110.43(4) . . ?
C25 C23 C24 106.88(5) . . ?
C25 C23 C26 108.42(4) . . ?
C26 C23 C17 111.63(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 110.87(5) . . ?
C28 C27 C29 108.84(4) . . ?
C29 C27 C19 108.12(5) . . ?
C30 C27 C19 112.64(4) . . ?
C30 C27 C28 109.94(6) . . ?
C30 C27 C29 106.26(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31 105.5 . . ?
N1 C31 C32 109.77(3) . . ?
N1 C31 C33 117.37(3) . . ?
C32 C31 H31 105.5 . . ?
C32 C31 C33 112.07(3) . . ?
C33 C31 H31 105.5 . . ?
O3 C32 C31 117.08(3) . . ?
O4 C32 O3 122.63(3) . . ?
O4 C32 C31 120.24(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 C35 122.30(4) . . ?
O5 C34 C39 118.34(4) . . ?
C35 C34 C39 119.35(4) . . ?
C34 C35 C36 116.65(5) . . ?
C34 C35 C41 122.34(4) . . ?
C36 C35 C41 120.66(5) . . ?
C35 C36 H36 117.6 . . ?
C37 C36 C35 124.80(6) . . ?
C37 C36 H36 117.6 . . ?
C36 C37 C45 109.75(7) . . ?
C36 C37 C45' 134.87(7) . . ?
C38 C37 C36 117.10(5) . . ?
C38 C37 C45 132.92(7) . . ?
C38 C37 C45' 107.81(7) . . ?
C45 C37 C45' 25.15(7) . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.49(5) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C40 119.96(3) . . ?
C38 C39 C34 120.43(4) . . ?
C38 C39 C40 119.49(4) . . ?
N2 C40 C39 111.73(3) . . ?
N2 C40 H40A 109.3 . . ?
N2 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C35 C41 C44 114.37(6) . . ?
C42 C41 C35 109.39(5) . . ?
C42 C41 C43 108.79(5) . . ?
C42 C41 C44 104.51(5) . . ?
C43 C41 C35 111.65(5) . . ?
C43 C41 C44 107.78(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C37 110.02(10) . . ?
C47 C45 C37 113.49(9) . . ?
C47 C45 C46 106.97(12) . . ?
C48 C45 C37 104.01(9) . . ?
C48 C45 C46 110.25(10) . . ?
C48 C45 C47 112.13(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46' C45' C37 116.80(11) . . ?
C46' C45' C47' 110.86(10) . . ?
C46' C45' C48' 107.23(12) . . ?
C47' C45' C37 103.58(10) . . ?
C47' C45' C48' 102.03(13) . . ?
C48' C45' C37 115.29(9) . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46E 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45' C47' H47D 109.5 . . ?
C45' C47' H47E 109.5 . . ?
C45' C47' H47F 109.5 . . ?
H47D C47' H47E 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45' C48' H48D 109.5 . . ?
C45' C48' H48E 109.5 . . ?
C45' C48' H48F 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
O6 C49 C50 122.40(3) . . ?
O6 C49 C54 118.71(4) . . ?
C54 C49 C50 118.88(4) . . ?
C49 C50 C56 121.34(4) . . ?
C51 C50 C49 117.46(4) . . ?
C51 C50 C56 121.12(4) . . ?
C50 C51 H51 117.6 . . ?
C52 C51 C50 124.70(4) . . ?
C52 C51 H51 117.6 . . ?
C51 C52 C53 116.13(4) . . ?
C51 C52 C60 121.52(4) . . ?
C53 C52 C60 122.35(4) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.35(3) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C55 118.51(3) . . ?
C53 C54 C49 121.24(4) . . ?
C53 C54 C55 120.18(3) . . ?
N2 C55 C54 114.30(3) . . ?
N2 C55 H55A 108.7 . . ?
N2 C55 H55B 108.7 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C50 C56 C57 108.74(5) . . ?
C50 C56 C58 111.69(4) . . ?
C57 C56 C58 107.79(6) . . ?
C59 C56 C50 112.09(5) . . ?
C59 C56 C57 110.39(5) . . ?
C59 C56 C58 106.05(6) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C61 110.76(5) . . ?
C62 C60 C52 112.25(6) . . ?
C62 C60 C61 103.31(8) . . ?
C63 C60 C52 108.98(7) . . ?
C63 C60 C61 108.11(7) . . ?
C63 C60 C62 113.25(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C64 H64 106.2 . . ?
N2 C64 C65 108.38(3) . . ?
N2 C64 C66 116.93(3) . . ?
C65 C64 H64 106.2 . . ?
C66 C64 H64 106.2 . . ?
C66 C64 C65 112.21(3) . . ?
O7 C65 Mg2 39.866(15) . . ?
O7 C65 C64 116.14(3) . . ?
O8 C65 Mg2 159.87(2) . . ?
O8 C65 O7 124.16(3) . . ?
O8 C65 C64 119.67(3) . . ?
C64 C65 Mg2 78.045(19) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O9 C67 C68 120.63(3) . . ?
O9 C67 C72 121.24(4) . . ?
C72 C67 C68 118.14(4) . . ?
C67 C68 C74 120.42(4) . . ?
C69 C68 C67 118.49(4) . . ?
C69 C68 C74 121.08(4) . . ?
C68 C69 H69 118.2 . . ?
C68 C69 C70 123.67(4) . . ?
C70 C69 H69 118.2 . . ?
C69 C70 C78 121.27(4) . . ?
C71 C70 C69 116.13(4) . . ?
C71 C70 C78 122.60(4) . . ?
C70 C71 H71 118.5 . . ?
C70 C71 C72 122.97(4) . . ?
C72 C71 H71 118.5 . . ?
C67 C72 C73 119.38(4) . . ?
C71 C72 C67 120.58(4) . . ?
C71 C72 C73 119.97(3) . . ?
N3 C73 C72 113.54(3) . . ?
N3 C73 H73A 108.9 . . ?
N3 C73 H73B 108.9 . . ?
C72 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C68 C74 C76 109.46(5) . . ?
C75 C74 C68 111.64(4) . . ?
C75 C74 C76 108.44(6) . . ?
C77 C74 C68 111.57(6) . . ?
C77 C74 C75 107.85(6) . . ?
C77 C74 C76 107.75(6) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C80 108.68(5) . . ?
C79 C78 C70 112.37(5) . . ?
C79 C78 C80 105.15(5) . . ?
C79 C78 C81 115.16(6) . . ?
C81 C78 C70 110.68(5) . . ?
C81 C78 C80 104.10(5) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O10 C82 C83 120.96(4) . . ?
O10 C82 C87 120.70(4) . . ?
C87 C82 C83 118.33(4) . . ?
C82 C83 C89 121.57(5) . . ?
C84 C83 C82 118.57(4) . . ?
C84 C83 C89 119.85(5) . . ?
C83 C84 H84 118.3 . . ?
C85 C84 C83 123.50(4) . . ?
C85 C84 H84 118.3 . . ?
C84 C85 C86 117.41(4) . . ?
C84 C85 C93 121.06(4) . . ?
C86 C85 C93 121.54(4) . . ?
C85 C86 H86 119.3 . . ?
C85 C86 C87 121.36(4) . . ?
C87 C86 H86 119.3 . . ?
C82 C87 C88 120.83(3) . . ?
C86 C87 C82 120.65(4) . . ?
C86 C87 C88 118.50(3) . . ?
N3 C88 C87 113.46(3) . . ?
N3 C88 H88A 108.9 . . ?
N3 C88 H88B 108.9 . . ?
C87 C88 H88A 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C83 C89 C90 109.37(6) . . ?
C83 C89 C91 108.78(5) . . ?
C83 C89 C92 113.01(6) . . ?
C90 C89 C91 110.73(9) . . ?
C90 C89 C92 108.42(6) . . ?
C91 C89 C92 106.50(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C93 C95 103.72(6) . . ?
C85 C93 C96 112.69(6) . . ?
C85 C93 C95' 104.38(7) . . ?
C85 C93 C96' 113.51(6) . . ?
C94 C93 C85 113.66(8) . . ?
C94 C93 C95 108.31(9) . . ?
C94 C93 C96 115.93(8) . . ?
C94 C93 C95' 56.44(9) . . ?
C94 C93 C96' 37.72(9) . . ?
C95 C93 C95' 151.71(8) . . ?
C96 C93 C95 100.80(8) . . ?
C96 C93 C95' 71.09(8) . . ?
C96 C93 C96' 133.62(7) . . ?
C94' C93 C85 118.40(8) . . ?
C94' C93 C94 127.93(11) . . ?
C94' C93 C95 60.66(11) . . ?
C94' C93 C96 40.17(11) . . ?
C94' C93 C95' 107.56(11) . . ?
C94' C93 C96' 115.29(11) . . ?
C96' C93 C95 72.01(7) . . ?
C96' C93 C95' 93.68(7) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C94' H94D 109.5 . . ?
C93 C94' H94E 109.5 . . ?
C93 C94' H94F 109.5 . . ?
H94D C94' H94E 109.5 . . ?
H94D C94' H94F 109.5 . . ?
H94E C94' H94F 109.5 . . ?
C93 C95' H95D 109.5 . . ?
C93 C95' H95E 109.5 . . ?
C93 C95' H95F 109.5 . . ?
H95D C95' H95E 109.5 . . ?
H95D C95' H95F 109.5 . . ?
H95E C95' H95F 109.5 . . ?
C93 C96' H96D 109.5 . . ?
C93 C96' H96E 109.5 . . ?
C93 C96' H96F 109.5 . . ?
H96D C96' H96E 109.5 . . ?
H96D C96' H96F 109.5 . . ?
H96E C96' H96F 109.5 . . ?
N3 C97 H97 105.7 . . ?
N3 C97 C98 109.48(3) . . ?
N3 C97 C99 117.05(3) . . ?
C98 C97 H97 105.7 . . ?
C98 C97 C99 112.18(3) . . ?
C99 C97 H97 105.7 . . ?
O11 C98 Mg4 38.142(16) . . ?
O11 C98 C97 118.31(3) . . ?
O12 C98 Mg4 84.86(2) . . ?
O12 C98 O11 122.93(3) . . ?
O12 C98 C97 118.64(3) . . ?
C97 C98 Mg4 156.46(2) . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
O13 C101 C100 108.28(4) . . ?
O13 C101 H101 108.2 . . ?
O13 C101 C102 110.68(3) . . ?
C100 C101 H101 108.2 . . ?
C102 C101 C100 113.26(4) . . ?
C102 C101 H101 108.2 . . ?
C101 C102 H10G 109.0 . . ?
C101 C102 H10H 109.0 . . ?
C101 C102 C103 112.86(4) . . ?
H10G C102 H10H 107.8 . . ?
C103 C102 H10G 109.0 . . ?
C103 C102 H10H 109.0 . . ?
C102 C103 H10I 109.5 . . ?
C102 C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10I C103 H10J 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
H10L C104 H10M 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C105 C104 H10L 109.5 . . ?
C105 C104 H10M 109.5 . . ?
C105 C104 H10N 109.5 . . ?
O14 C105 C104 110.70(4) . . ?
O14 C105 H105 107.4 . . ?
O14 C105 C106 108.87(4) . . ?
C104 C105 H105 107.4 . . ?
C106 C105 C104 114.66(5) . . ?
C106 C105 H105 107.4 . . ?
C105 C106 H10O 108.1 . . ?
C105 C106 H10P 108.1 . . ?
C105 C106 C107 116.79(7) . . ?
H10O C106 H10P 107.3 . . ?
C107 C106 H10O 108.1 . . ?
C107 C106 H10P 108.1 . . ?
C106 C107 H10Q 109.5 . . ?
C106 C107 H10R 109.5 . . ?
C106 C107 H10S 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
H10Q C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
H10T C108 H10U 109.5 . . ?
H10T C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
C109 C108 H10T 109.5 . . ?
C109 C108 H10U 109.5 . . ?
C109 C108 H10V 109.5 . . ?
O15 C109 C108 110.57(8) . . ?
C110 C109 O15 118.29(9) . . ?
C110 C109 C108 130.42(10) . . ?
C109 C110 H11V 106.0 . . ?
C109 C110 H11W 106.0 . . ?
C109 C110 C111 125.30(12) . . ?
H11V C110 H11W 106.3 . . ?
C111 C110 H11V 106.0 . . ?
C111 C110 H11W 106.0 . . ?
C110 C111 H11X 109.5 . . ?
C110 C111 H11Y 109.5 . . ?
C110 C111 H 109.5 . . ?
H11X C111 H11Y 109.5 . . ?
H11X C111 H 109.5 . . ?
H11Y C111 H 109.5 . . ?
N4 C112 H11D 109.2 . . ?
N4 C112 H11E 109.2 . . ?
N4 C112 C113 111.86(10) . . ?
H11D C112 H11E 107.9 . . ?
C113 C112 H11D 109.2 . . ?
C113 C112 H11E 109.2 . . ?
C112 C113 H11F 109.5 . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11F C113 H11G 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
N4 C114 H11I 109.7 . . ?
N4 C114 H11J 109.7 . . ?
N4 C114 C115 109.87(10) . . ?
H11I C114 H11J 108.2 . . ?
C115 C114 H11I 109.7 . . ?
C115 C114 H11J 109.7 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
C114 C115 H11M 109.5 . . ?
H11K C115 H11L 109.5 . . ?
H11K C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
N4 C116 H11N 109.4 . . ?
N4 C116 H11O 109.4 . . ?
H11N C116 H11O 108.0 . . ?
C117 C116 N4 110.95(14) . . ?
C117 C116 H11N 109.4 . . ?
C117 C116 H11O 109.4 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
C120 C119 C118 127.18(11) . . ?
C124 C119 C118 114.75(12) . . ?
C124 C119 C120 118.07(9) . . ?
C119 C120 H120 120.9 . . ?
C121 C120 C119 118.11(8) . . ?
C121 C120 H120 120.9 . . ?
C120 C121 H121 119.1 . . ?
C122 C121 C120 121.84(10) . . ?
C122 C121 H121 119.1 . . ?
C121 C122 H122 120.9 . . ?
C121 C122 C123 118.25(9) . . ?
C123 C122 H122 120.9 . . ?
C122 C123 H123 118.9 . . ?
C124 C123 C122 122.12(8) . . ?
C124 C123 H123 118.9 . . ?
C119 C124 H124 119.2 . . ?
C123 C124 C119 121.57(9) . . ?
C123 C124 H124 119.2 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C126 C125 H12A 109.5 . . ?
C126 C125 H12B 109.5 . . ?
C126 C125 H12C 109.5 . . ?
C125 C126 C127 114.93(13) . . ?
C125 C126 C131 126.16(14) . . ?
C131 C126 C127 118.90(13) . . ?
C126 C127 H127 121.0 . . ?
C128 C127 C126 117.98(9) . . ?
C128 C127 H127 121.0 . . ?
C127 C128 H128 119.4 . . ?
C127 C128 C129 121.26(9) . . ?
C129 C128 H128 119.4 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 119.92(12) . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.2 . . ?
C129 C130 C131 119.50(10) . . ?
C131 C130 H130 120.2 . . ?
C126 C131 H131 119.0 . . ?
C130 C131 C126 121.96(9) . . ?
C130 C131 H131 119.0 . . ?
C133 C132 H13G 109.5 . . ?
C133 C132 H13H 109.5 . . ?
C133 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C140 C139 H139 120.0 . . ?
C140 C139 C144 120.0 . . ?
C144 C139 H139 120.0 . . ?
C139 C140 C145 118.49(8) . . ?
C141 C140 C139 120.0 . . ?
C141 C140 C145 121.45(8) . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C139 C144 H144 120.0 . . ?
C143 C144 C139 120.0 . . ?
C143 C144 H144 120.0 . . ?
C140 C145 H14G 109.5 . . ?
C140 C145 H14H 109.5 . . ?
C140 C145 H14I 109.5 . . ?
H14G C145 H14H 109.5 . . ?
H14G C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13 O2 1.03 1.75 2.6587(4) 144.9 .
O14 H14 O6 0.82 1.84 2.6097(4) 155.6 .
O15 H15 O5 0.82 1.88 2.7015(5) 179.9 .

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
C133 C134 C135 C136 0.0 . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
Mg4 Mg2 N2 C40 165.52(2) . . . . ?
Mg4 Mg2 N2 C55 -74.06(2) . . . . ?
Mg4 Mg2 N2 C64 44.89(2) . . . . ?
Mg4 Mg2 O4 C32 -40.60(3) . . . . ?
Mg4 Mg2 O5 C34 -80.66(3) . . . . ?
Mg4 Mg2 O6 C49 159.30(3) . . . . ?
Mg4 Mg2 O7 C65 -149.55(3) . . . . ?
Mg4 Mg2 C65 O7 20.14(2) . . . . ?
Mg4 Mg2 C65 O8 -23.66(7) . . . . ?
Mg4 Mg2 C65 C64 -176.89(2) . . . . ?
Mg4 Mg3 N1 C7 161.960(15) . . . . ?
Mg4 Mg3 N1 C22 -77.940(19) . . . . ?
Mg4 Mg3 N1 C31 41.33(2) . . . . ?
Mg4 Mg3 O1 C1 -86.99(3) . . . . ?
Mg4 Mg3 O2 C16 149.57(2) . . . . ?
Mg4 Mg3 O3 C32 -164.78(3) . . . . ?
Mg4 Mg3 O12 C98 -38.21(5) . . . . ?
Mg4 Mg3 C16 O2 -32.40(3) . . . . ?
Mg4 Mg3 C16 C17 -118.23(3) . . . . ?
Mg4 Mg3 C16 C21 101.64(2) . . . . ?
Mg4 Mg1 N3 C73 159.72(2) . . . . ?
Mg4 Mg1 N3 C88 -79.85(2) . . . . ?
Mg4 Mg1 N3 C97 39.71(2) . . . . ?
Mg4 Mg1 O8 C65 -44.41(4) . . . . ?
Mg4 Mg1 O9 C67 -88.51(4) . . . . ?
Mg4 Mg1 O10 C82 124.07(3) . . . . ?
Mg4 Mg1 O11 C98 168.43(3) . . . . ?
Mg4 O3 C32 O4 14.04(4) . . . . ?
Mg4 O3 C32 C31 -168.281(19) . . . . ?
Mg4 O7 C65 Mg2 -146.14(3) . . . . ?
Mg4 O7 C65 O8 17.13(5) . . . . ?
Mg4 O7 C65 C64 -164.76(2) . . . . ?
Mg4 O11 C98 O12 3.87(4) . . . . ?
Mg4 O11 C98 C97 -179.99(2) . . . . ?
Mg4 O13 C101 C100 -133.91(4) . . . . ?
Mg4 O13 C101 C102 101.40(4) . . . . ?
Mg4 O14 C105 C104 133.54(4) . . . . ?
Mg4 O14 C105 C106 6.62(6) . . . . ?
Mg2 Mg4 Mg3 N1 -38.669(8) . . . . ?
Mg2 Mg4 Mg3 O1 69.094(13) . . . . ?
Mg2 Mg4 Mg3 O2 -130.412(9) . . . . ?
Mg2 Mg4 Mg3 O3 -10.444(12) . . . . ?
Mg2 Mg4 Mg3 O12 140.155(9) . . . . ?
Mg2 Mg4 Mg3 C16 -117.898(9) . . . . ?
Mg2 Mg4 Mg1 N3 -153.009(9) . . . . ?
Mg2 Mg4 Mg1 O8 20.477(10) . . . . ?
Mg2 Mg4 Mg1 O9 -54.638(13) . . . . ?
Mg2 Mg4 Mg1 O10 111.137(10) . . . . ?
Mg2 Mg4 Mg1 O11 -139.447(16) . . . . ?
Mg2 Mg4 O3 Mg3 169.572(12) . . . . ?
Mg2 Mg4 O3 C32 -27.04(2) . . . . ?
Mg2 Mg4 O7 C65 147.28(3) . . . . ?
Mg2 Mg4 O11 Mg1 50.296(19) . . . . ?
Mg2 Mg4 O11 C98 -117.75(2) . . . . ?
Mg2 Mg4 O13 C101 -57.30(3) . . . . ?
Mg2 Mg4 O14 C105 -162.60(4) . . . . ?
Mg2 Mg4 C98 O11 80.52(3) . . . . ?
Mg2 Mg4 C98 O12 -96.218(18) . . . . ?
Mg2 Mg4 C98 C97 80.55(6) . . . . ?
Mg2 N2 C40 C39 -64.08(4) . . . . ?
Mg2 N2 C55 C54 -51.28(3) . . . . ?
Mg2 N2 C64 C65 -39.62(3) . . . . ?
Mg2 N2 C64 C66 -167.60(3) . . . . ?
Mg2 O4 C32 O3 35.74(5) . . . . ?
Mg2 O4 C32 C31 -141.86(3) . . . . ?
Mg2 O5 C34 C35 124.42(4) . . . . ?
Mg2 O5 C34 C39 -54.71(5) . . . . ?
Mg2 O6 C49 C50 126.39(4) . . . . ?
Mg2 O6 C49 C54 -54.71(4) . . . . ?
Mg2 O7 C65 O8 163.27(3) . . . . ?
Mg2 O7 C65 C64 -18.62(4) . . . . ?
Mg3 Mg4 Mg2 N2 -142.688(9) . . . . ?
Mg3 Mg4 Mg2 O4 29.972(8) . . . . ?
Mg3 Mg4 Mg2 O5 -34.687(15) . . . . ?
Mg3 Mg4 Mg2 O6 132.512(9) . . . . ?
Mg3 Mg4 Mg2 O7 -106.607(13) . . . . ?
Mg3 Mg4 Mg2 C65 -120.892(9) . . . . ?
Mg3 Mg4 Mg1 N3 -40.445(10) . . . . ?
Mg3 Mg4 Mg1 O8 133.041(10) . . . . ?
Mg3 Mg4 Mg1 O9 57.927(13) . . . . ?
Mg3 Mg4 Mg1 O10 -136.298(10) . . . . ?
Mg3 Mg4 Mg1 O11 -26.882(16) . . . . ?
Mg3 Mg4 O3 C32 163.39(3) . . . . ?
Mg3 Mg4 O7 Mg2 85.323(12) . . . . ?
Mg3 Mg4 O7 C65 -127.40(2) . . . . ?
Mg3 Mg4 O11 Mg1 153.904(15) . . . . ?
Mg3 Mg4 O11 C98 -14.14(2) . . . . ?
Mg3 Mg4 O13 C101 -151.38(3) . . . . ?
Mg3 Mg4 O14 C105 99.21(4) . . . . ?
Mg3 Mg4 C98 O11 163.56(2) . . . . ?
Mg3 Mg4 C98 O12 -13.178(15) . . . . ?
Mg3 Mg4 C98 C97 163.59(6) . . . . ?
Mg3 N1 C7 C6 -60.80(3) . . . . ?
Mg3 N1 C22 C21 -55.34(3) . . . . ?
Mg3 N1 C31 C32 -35.61(3) . . . . ?
Mg3 N1 C31 C33 -165.08(3) . . . . ?
Mg3 O1 C1 C2 136.75(3) . . . . ?
Mg3 O1 C1 C6 -44.43(4) . . . . ?
Mg3 O2 C16 C17 121.40(3) . . . . ?
Mg3 O2 C16 C21 -55.16(4) . . . . ?
Mg3 O3 C32 O4 176.95(2) . . . . ?
Mg3 O3 C32 C31 -5.37(3) . . . . ?
Mg3 O12 C98 Mg4 40.64(5) . . . . ?
Mg3 O12 C98 O11 38.24(7) . . . . ?
Mg3 O12 C98 C97 -137.89(4) . . . . ?
Mg3 C16 C17 C18 -139.11(4) . . . . ?
Mg3 C16 C17 C23 37.99(6) . . . . ?
Mg3 C16 C21 C20 154.90(3) . . . . ?
Mg3 C16 C21 C22 -27.51(3) . . . . ?
Mg1 Mg4 Mg2 N2 -30.253(10) . . . . ?
Mg1 Mg4 Mg2 O4 142.407(9) . . . . ?
Mg1 Mg4 Mg2 O5 77.749(15) . . . . ?
Mg1 Mg4 Mg2 O6 -115.052(9) . . . . ?
Mg1 Mg4 Mg2 O7 5.829(13) . . . . ?
Mg1 Mg4 Mg2 C65 -8.457(9) . . . . ?
Mg1 Mg4 Mg3 N1 -150.605(8) . . . . ?
Mg1 Mg4 Mg3 O1 -42.842(13) . . . . ?
Mg1 Mg4 Mg3 O2 117.652(8) . . . . ?
Mg1 Mg4 Mg3 O3 -122.380(13) . . . . ?
Mg1 Mg4 Mg3 O12 28.219(8) . . . . ?
Mg1 Mg4 Mg3 C16 130.166(9) . . . . ?
Mg1 Mg4 O3 Mg3 70.902(12) . . . . ?
Mg1 Mg4 O3 C32 -125.71(2) . . . . ?
Mg1 Mg4 O7 Mg2 -174.104(13) . . . . ?
Mg1 Mg4 O7 C65 -26.82(2) . . . . ?
Mg1 Mg4 O11 C98 -168.05(3) . . . . ?
Mg1 Mg4 O13 C101 113.88(3) . . . . ?
Mg1 Mg4 O14 C105 -58.45(4) . . . . ?
Mg1 Mg4 C98 O11 7.22(2) . . . . ?
Mg1 Mg4 C98 O12 -169.52(2) . . . . ?
Mg1 Mg4 C98 C97 7.25(5) . . . . ?
Mg1 N3 C73 C72 -65.24(4) . . . . ?
Mg1 N3 C88 C87 -63.69(3) . . . . ?
Mg1 N3 C97 C98 -37.72(3) . . . . ?
Mg1 N3 C97 C99 -166.79(3) . . . . ?
Mg1 O8 C65 Mg2 71.00(9) . . . . ?
Mg1 O8 C65 O7 38.58(6) . . . . ?
Mg1 O8 C65 C64 -139.47(3) . . . . ?
Mg1 O9 C67 C68 148.28(3) . . . . ?
Mg1 O9 C67 C72 -31.83(6) . . . . ?
Mg1 O10 C82 C83 139.45(4) . . . . ?
Mg1 O10 C82 C87 -39.38(5) . . . . ?
Mg1 O11 C98 Mg4 -169.24(3) . . . . ?
Mg1 O11 C98 O12 -165.37(2) . . . . ?
Mg1 O11 C98 C97 10.77(4) . . . . ?
N1 Mg3 O1 C1 27.41(3) . . . . ?
N1 Mg3 O2 C16 42.60(3) . . . . ?
N1 Mg3 O3 Mg4 152.467(13) . . . . ?
N1 Mg3 O3 C32 -12.31(2) . . . . ?
N1 Mg3 O12 C98 -33.26(8) . . . . ?
N1 Mg3 C16 O2 -135.46(3) . . . . ?
N1 Mg3 C16 C17 138.71(4) . . . . ?
N1 Mg3 C16 C21 -1.42(2) . . . . ?
N1 C31 C32 O3 29.42(4) . . . . ?
N1 C31 C32 O4 -152.84(3) . . . . ?
N2 Mg2 O4 C32 8.62(9) . . . . ?
N2 Mg2 O5 C34 34.36(3) . . . . ?
N2 Mg2 O6 C49 50.72(3) . . . . ?
N2 Mg2 O7 Mg4 145.277(14) . . . . ?
N2 Mg2 O7 C65 -4.27(2) . . . . ?
N2 Mg2 C65 O7 174.93(3) . . . . ?
N2 Mg2 C65 O8 131.13(8) . . . . ?
N2 Mg2 C65 C64 -22.107(19) . . . . ?
N2 C64 C65 Mg2 29.57(2) . . . . ?
N2 C64 C65 O7 41.65(4) . . . . ?
N2 C64 C65 O8 -140.15(3) . . . . ?
N3 Mg1 O8 C65 -23.34(6) . . . . ?
N3 Mg1 O9 C67 15.92(4) . . . . ?
N3 Mg1 O10 C82 21.04(3) . . . . ?
N3 Mg1 O11 Mg4 166.315(17) . . . . ?
N3 Mg1 O11 C98 -25.26(2) . . . . ?
N3 C97 C98 Mg4 19.91(7) . . . . ?
N3 C97 C98 O11 19.93(4) . . . . ?
N3 C97 C98 O12 -163.76(3) . . . . ?
O1 Mg3 N1 C7 23.764(18) . . . . ?
O1 Mg3 N1 C22 143.86(2) . . . . ?
O1 Mg3 N1 C31 -96.87(2) . . . . ?
O1 Mg3 O2 C16 -48.92(3) . . . . ?
O1 Mg3 O3 Mg4 -125.530(14) . . . . ?
O1 Mg3 O3 C32 69.69(3) . . . . ?
O1 Mg3 O12 C98 99.66(5) . . . . ?
O1 Mg3 C16 O2 142.21(3) . . . . ?
O1 Mg3 C16 C17 56.37(4) . . . . ?
O1 Mg3 C16 C21 -83.76(2) . . . . ?
O1 C1 C2 C3 175.53(4) . . . . ?
O1 C1 C2 C8 -4.45(6) . . . . ?
O1 C1 C6 C5 -175.62(3) . . . . ?
O1 C1 C6 C7 1.22(5) . . . . ?
O2 Mg3 N1 C7 -108.810(18) . . . . ?
O2 Mg3 N1 C22 11.29(2) . . . . ?
O2 Mg3 N1 C31 130.56(2) . . . . ?
O2 Mg3 O1 C1 119.95(3) . . . . ?
O2 Mg3 O3 Mg4 63.414(14) . . . . ?
O2 Mg3 O3 C32 -101.37(2) . . . . ?
O2 Mg3 O12 C98 -127.33(5) . . . . ?
O2 Mg3 C16 C17 -85.84(4) . . . . ?
O2 Mg3 C16 C21 134.04(4) . . . . ?
O2 C16 C17 C18 177.51(4) . . . . ?
O2 C16 C17 C23 -5.40(6) . . . . ?
O2 C16 C21 C20 -176.10(3) . . . . ?
O2 C16 C21 C22 1.48(5) . . . . ?
O3 Mg4 Mg2 N2 -148.567(12) . . . . ?
O3 Mg4 Mg2 O4 24.093(10) . . . . ?
O3 Mg4 Mg2 O5 -40.566(16) . . . . ?
O3 Mg4 Mg2 O6 126.633(11) . . . . ?
O3 Mg4 Mg2 O7 -112.486(15) . . . . ?
O3 Mg4 Mg2 C65 -126.771(12) . . . . ?
O3 Mg4 Mg3 N1 -28.225(14) . . . . ?
O3 Mg4 Mg3 O1 79.538(17) . . . . ?
O3 Mg4 Mg3 O2 -119.968(15) . . . . ?
O3 Mg4 Mg3 O12 150.599(15) . . . . ?
O3 Mg4 Mg3 C16 -107.454(15) . . . . ?
O3 Mg4 Mg1 N3 -72.738(12) . . . . ?
O3 Mg4 Mg1 O8 100.748(12) . . . . ?
O3 Mg4 Mg1 O9 25.633(15) . . . . ?
O3 Mg4 Mg1 O10 -168.592(12) . . . . ?
O3 Mg4 Mg1 O11 -59.176(17) . . . . ?
O3 Mg4 O7 Mg2 62.672(13) . . . . ?
O3 Mg4 O7 C65 -150.05(3) . . . . ?
O3 Mg4 O11 Mg1 130.508(14) . . . . ?
O3 Mg4 O11 C98 -37.54(2) . . . . ?
O3 Mg4 O13 C101 -121.74(3) . . . . ?
O3 Mg4 O14 C105 149.97(3) . . . . ?
O3 Mg4 C98 O11 143.66(2) . . . . ?
O3 Mg4 C98 O12 -33.075(18) . . . . ?
O3 Mg4 C98 C97 143.69(6) . . . . ?
O3 Mg3 N1 C7 146.880(18) . . . . ?
O3 Mg3 N1 C22 -93.02(2) . . . . ?
O3 Mg3 N1 C31 26.25(2) . . . . ?
O3 Mg3 O1 C1 -48.25(3) . . . . ?
O3 Mg3 O2 C16 120.79(3) . . . . ?
O3 Mg3 O12 C98 -22.88(5) . . . . ?
O3 Mg3 C16 O2 -67.02(3) . . . . ?
O3 Mg3 C16 C17 -152.86(3) . . . . ?
O3 Mg3 C16 C21 67.02(2) . . . . ?
O4 Mg2 N2 C40 118.94(7) . . . . ?
O4 Mg2 N2 C55 -120.65(7) . . . . ?
O4 Mg2 N2 C64 -1.70(8) . . . . ?
O4 Mg2 O5 C34 -136.44(3) . . . . ?
O4 Mg2 O6 C49 -137.11(3) . . . . ?
O4 Mg2 O7 Mg4 -38.894(13) . . . . ?
O4 Mg2 O7 C65 171.56(2) . . . . ?
O4 Mg2 C65 O7 -9.36(3) . . . . ?
O4 Mg2 C65 O8 -53.16(8) . . . . ?
O4 Mg2 C65 C64 153.606(19) . . . . ?
O5 Mg2 N2 C40 22.81(3) . . . . ?
O5 Mg2 N2 C55 143.23(2) . . . . ?
O5 Mg2 N2 C64 -97.82(2) . . . . ?
O5 Mg2 O4 C32 104.21(3) . . . . ?
O5 Mg2 O6 C49 -33.71(4) . . . . ?
O5 Mg2 O7 Mg4 -134.623(13) . . . . ?
O5 Mg2 O7 C65 75.83(3) . . . . ?
O5 Mg2 C65 O7 -116.05(2) . . . . ?
O5 Mg2 C65 O8 -159.85(7) . . . . ?
O5 Mg2 C65 C64 46.91(2) . . . . ?
O5 C34 C35 C36 177.81(4) . . . . ?
O5 C34 C35 C41 -8.91(7) . . . . ?
O5 C34 C39 C38 -178.00(4) . . . . ?
O5 C34 C39 C40 6.02(6) . . . . ?
O6 Mg2 N2 C40 -118.57(3) . . . . ?
O6 Mg2 N2 C55 1.85(2) . . . . ?
O6 Mg2 N2 C64 120.80(2) . . . . ?
O6 Mg2 O4 C32 -113.43(3) . . . . ?
O6 Mg2 O5 C34 119.49(3) . . . . ?
O6 Mg2 O7 Mg4 57.079(14) . . . . ?
O6 Mg2 O7 C65 -92.47(2) . . . . ?
O6 Mg2 C65 O7 89.89(2) . . . . ?
O6 Mg2 C65 O8 46.09(8) . . . . ?
O6 Mg2 C65 C64 -107.14(2) . . . . ?
O6 C49 C50 C51 -176.45(4) . . . . ?
O6 C49 C50 C56 6.83(7) . . . . ?
O6 C49 C54 C53 175.54(4) . . . . ?
O6 C49 C54 C55 -7.44(6) . . . . ?
O7 Mg4 Mg2 N2 -36.081(15) . . . . ?
O7 Mg4 Mg2 O4 136.579(15) . . . . ?
O7 Mg4 Mg2 O5 71.920(19) . . . . ?
O7 Mg4 Mg2 O6 -120.881(16) . . . . ?
O7 Mg4 Mg2 C65 -14.285(15) . . . . ?
O7 Mg4 Mg3 N1 -73.367(11) . . . . ?
O7 Mg4 Mg3 O1 34.396(16) . . . . ?
O7 Mg4 Mg3 O2 -165.110(11) . . . . ?
O7 Mg4 Mg3 O3 -45.142(14) . . . . ?
O7 Mg4 Mg3 O12 105.457(11) . . . . ?
O7 Mg4 Mg3 C16 -152.596(11) . . . . ?
O7 Mg4 Mg1 N3 -149.661(12) . . . . ?
O7 Mg4 Mg1 O8 23.825(12) . . . . ?
O7 Mg4 Mg1 O9 -51.290(14) . . . . ?
O7 Mg4 Mg1 O10 114.485(13) . . . . ?
O7 Mg4 Mg1 O11 -136.098(18) . . . . ?
O7 Mg4 O3 Mg3 139.131(12) . . . . ?
O7 Mg4 O3 C32 -57.48(2) . . . . ?
O7 Mg4 O11 Mg1 41.443(16) . . . . ?
O7 Mg4 O11 C98 -126.60(2) . . . . ?
O7 Mg4 O13 C101 -54.53(5) . . . . ?
O7 Mg4 O14 C105 -129.63(4) . . . . ?
O7 Mg4 C98 O11 56.77(2) . . . . ?
O7 Mg4 C98 O12 -119.965(19) . . . . ?
O7 Mg4 C98 C97 56.80(6) . . . . ?
O7 Mg2 N2 C40 145.86(3) . . . . ?
O7 Mg2 N2 C55 -93.72(2) . . . . ?
O7 Mg2 N2 C64 25.23(2) . . . . ?
O7 Mg2 O4 C32 -17.86(3) . . . . ?
O7 Mg2 O5 C34 -41.70(3) . . . . ?
O7 Mg2 O6 C49 130.32(3) . . . . ?
O7 Mg2 C65 O8 -43.80(7) . . . . ?
O7 Mg2 C65 C64 162.96(3) . . . . ?
O8 Mg1 N3 C73 140.94(4) . . . . ?
O8 Mg1 N3 C88 -98.63(4) . . . . ?
O8 Mg1 N3 C97 20.93(5) . . . . ?
O8 Mg1 O9 C67 -147.15(4) . . . . ?
O8 Mg1 O10 C82 -173.48(3) . . . . ?
O8 Mg1 O11 Mg4 -17.546(16) . . . . ?
O8 Mg1 O11 C98 150.88(2) . . . . ?
O9 Mg1 N3 C73 30.29(3) . . . . ?
O9 Mg1 N3 C88 150.72(2) . . . . ?
O9 Mg1 N3 C97 -89.71(2) . . . . ?
O9 Mg1 O8 C65 86.09(4) . . . . ?
O9 Mg1 O10 C82 -69.10(3) . . . . ?
O9 Mg1 O11 Mg4 -113.804(17) . . . . ?
O9 Mg1 O11 C98 54.62(3) . . . . ?
O9 C67 C68 C69 -178.34(4) . . . . ?
O9 C67 C68 C74 2.60(7) . . . . ?
O9 C67 C72 C71 178.77(4) . . . . ?
O9 C67 C72 C73 -4.40(6) . . . . ?
O10 Mg1 N3 C73 -92.40(3) . . . . ?
O10 Mg1 N3 C88 28.03(2) . . . . ?
O10 Mg1 N3 C97 147.59(2) . . . . ?
O10 Mg1 O8 C65 -149.15(4) . . . . ?
O10 Mg1 O9 C67 107.70(4) . . . . ?
O10 Mg1 O11 Mg4 80.367(18) . . . . ?
O10 Mg1 O11 C98 -111.20(2) . . . . ?
O10 C82 C83 C84 176.02(4) . . . . ?
O10 C82 C83 C89 -3.77(7) . . . . ?
O10 C82 C87 C86 -177.54(4) . . . . ?
O10 C82 C87 C88 0.84(6) . . . . ?
O11 Mg4 Mg2 N2 -52.362(14) . . . . ?
O11 Mg4 Mg2 O4 120.298(13) . . . . ?
O11 Mg4 Mg2 O5 55.639(18) . . . . ?
O11 Mg4 Mg2 O6 -137.162(13) . . . . ?
O11 Mg4 Mg2 O7 -16.281(16) . . . . ?
O11 Mg4 Mg2 C65 -30.566(13) . . . . ?
O11 Mg4 Mg3 N1 -163.077(10) . . . . ?
O11 Mg4 Mg3 O1 -55.314(14) . . . . ?
O11 Mg4 Mg3 O2 105.180(11) . . . . ?
O11 Mg4 Mg3 O3 -134.852(14) . . . . ?
O11 Mg4 Mg3 O12 15.747(10) . . . . ?
O11 Mg4 Mg3 C16 117.694(11) . . . . ?
O11 Mg4 Mg1 N3 -13.562(17) . . . . ?
O11 Mg4 Mg1 O8 159.924(19) . . . . ?
O11 Mg4 Mg1 O9 84.81(2) . . . . ?
O11 Mg4 Mg1 O10 -109.416(19) . . . . ?
O11 Mg4 O3 Mg3 46.214(13) . . . . ?
O11 Mg4 O3 C32 -150.40(2) . . . . ?
O11 Mg4 O7 Mg2 166.777(13) . . . . ?
O11 Mg4 O7 C65 -45.94(3) . . . . ?
O11 Mg4 O13 C101 135.04(3) . . . . ?
O11 Mg4 O14 C105 -39.67(4) . . . . ?
O11 Mg4 C98 O12 -176.74(3) . . . . ?
O11 Mg4 C98 C97 0.03(5) . . . . ?
O11 Mg1 N3 C73 153.51(3) . . . . ?
O11 Mg1 N3 C88 -86.06(2) . . . . ?
O11 Mg1 N3 C97 33.50(2) . . . . ?
O11 Mg1 O8 C65 -35.55(4) . . . . ?
O11 Mg1 O9 C67 -56.87(4) . . . . ?
O11 Mg1 O10 C82 96.58(3) . . . . ?
O12 Mg3 N1 C7 157.49(4) . . . . ?
O12 Mg3 N1 C22 -82.42(5) . . . . ?
O12 Mg3 N1 C31 36.85(6) . . . . ?
O12 Mg3 O1 C1 -143.00(3) . . . . ?
O12 Mg3 O2 C16 -150.53(3) . . . . ?
O12 Mg3 O3 Mg4 -25.132(13) . . . . ?
O12 Mg3 O3 C32 170.09(2) . . . . ?
O12 Mg3 C16 O2 31.45(3) . . . . ?
O12 Mg3 C16 C17 -54.39(4) . . . . ?
O12 Mg3 C16 C21 165.49(2) . . . . ?
O13 Mg4 Mg2 N2 142.325(14) . . . . ?
O13 Mg4 Mg2 O4 -45.015(14) . . . . ?
O13 Mg4 Mg2 O5 -109.674(18) . . . . ?
O13 Mg4 Mg2 O6 57.526(14) . . . . ?
O13 Mg4 Mg2 O7 178.406(18) . . . . ?
O13 Mg4 Mg2 C65 164.121(15) . . . . ?
O13 Mg4 Mg3 N1 86.762(12) . . . . ?
O13 Mg4 Mg3 O1 -165.475(15) . . . . ?
O13 Mg4 Mg3 O2 -4.981(12) . . . . ?
O13 Mg4 Mg3 O3 114.987(15) . . . . ?
O13 Mg4 Mg3 O12 -94.414(12) . . . . ?
O13 Mg4 Mg3 C16 7.533(12) . . . . ?
O13 Mg4 Mg1 N3 34.158(15) . . . . ?
O13 Mg4 Mg1 O8 -152.356(14) . . . . ?
O13 Mg4 Mg1 O9 132.529(16) . . . . ?
O13 Mg4 Mg1 O10 -61.696(15) . . . . ?
O13 Mg4 Mg1 O11 47.720(19) . . . . ?
O13 Mg4 O3 Mg3 -57.807(13) . . . . ?
O13 Mg4 O3 C32 105.58(2) . . . . ?
O13 Mg4 O7 Mg2 -3.96(4) . . . . ?
O13 Mg4 O7 C65 143.32(4) . . . . ?
O13 Mg4 O11 Mg1 -141.574(15) . . . . ?
O13 Mg4 O11 C98 50.38(3) . . . . ?
O13 Mg4 O14 C105 67.68(4) . . . . ?
O13 Mg4 C98 O11 -131.90(2) . . . . ?
O13 Mg4 C98 O12 51.361(19) . . . . ?
O13 Mg4 C98 C97 -131.87(6) . . . . ?
O13 C101 C102 C103 -178.20(3) . . . . ?
O14 Mg4 Mg2 N2 63.449(13) . . . . ?
O14 Mg4 Mg2 O4 -123.891(12) . . . . ?
O14 Mg4 Mg2 O5 171.450(16) . . . . ?
O14 Mg4 Mg2 O6 -21.350(12) . . . . ?
O14 Mg4 Mg2 O7 99.530(16) . . . . ?
O14 Mg4 Mg2 C65 85.245(12) . . . . ?
O14 Mg4 Mg3 N1 52.51(2) . . . . ?
O14 Mg4 Mg3 O1 160.28(2) . . . . ?
O14 Mg4 Mg3 O2 -39.23(2) . . . . ?
O14 Mg4 Mg3 O3 80.74(2) . . . . ?
O14 Mg4 Mg3 O12 -128.66(2) . . . . ?
O14 Mg4 Mg3 C16 -26.72(2) . . . . ?
O14 Mg4 Mg1 N3 129.824(12) . . . . ?
O14 Mg4 Mg1 O8 -56.690(12) . . . . ?
O14 Mg4 Mg1 O9 -131.805(14) . . . . ?
O14 Mg4 Mg1 O10 33.970(12) . . . . ?
O14 Mg4 Mg1 O11 143.386(18) . . . . ?
O14 Mg4 O3 Mg3 -142.470(13) . . . . ?
O14 Mg4 O3 C32 20.92(3) . . . . ?
O14 Mg4 O7 Mg2 -74.284(14) . . . . ?
O14 Mg4 O7 C65 73.00(3) . . . . ?
O14 Mg4 O11 Mg1 -42.625(19) . . . . ?
O14 Mg4 O11 C98 149.33(2) . . . . ?
O14 Mg4 O13 C101 14.71(3) . . . . ?
O14 Mg4 C98 O11 -41.75(3) . . . . ?
O14 Mg4 C98 O12 141.512(19) . . . . ?
O14 Mg4 C98 C97 -41.72(6) . . . . ?
O14 C105 C106 C107 -171.90(5) . . . . ?
O15 C109 C110 C111 172.37(11) . . . . ?
C1 C2 C3 C4 -0.15(7) . . . . ?
C1 C2 C8 C9 -54.76(5) . . . . ?
C1 C2 C8 C10 65.89(5) . . . . ?
C1 C2 C8 C11 -173.67(5) . . . . ?
C1 C6 C7 N1 54.70(4) . . . . ?
C2 C1 C6 C5 3.22(5) . . . . ?
C2 C1 C6 C7 -179.93(3) . . . . ?
C2 C3 C4 C5 3.64(7) . . . . ?
C2 C3 C4 C12 -175.89(5) . . . . ?
C3 C2 C8 C9 125.26(5) . . . . ?
C3 C2 C8 C10 -114.09(5) . . . . ?
C3 C2 C8 C11 6.35(7) . . . . ?
C3 C4 C5 C6 -3.71(6) . . . . ?
C3 C4 C12 C13 175.02(7) . . . . ?
C3 C4 C12 C14 -62.52(8) . . . . ?
C3 C4 C12 C15 55.35(8) . . . . ?
C3 C4 C12 C13' -16.49(9) . . . . ?
C3 C4 C12 C14' -131.31(13) . . . . ?
C3 C4 C12 C15' 97.69(14) . . . . ?
C4 C5 C6 C1 0.39(6) . . . . ?
C4 C5 C6 C7 -176.48(3) . . . . ?
C5 C4 C12 C13 -4.49(9) . . . . ?
C5 C4 C12 C14 117.97(7) . . . . ?
C5 C4 C12 C15 -124.16(7) . . . . ?
C5 C4 C12 C13' 164.01(7) . . . . ?
C5 C4 C12 C14' 49.18(14) . . . . ?
C5 C4 C12 C15' -81.82(14) . . . . ?
C5 C6 C7 N1 -128.40(3) . . . . ?
C6 C1 C2 C3 -3.30(5) . . . . ?
C6 C1 C2 C8 176.72(4) . . . . ?
C7 N1 C22 C21 64.76(4) . . . . ?
C7 N1 C31 C32 -155.03(3) . . . . ?
C7 N1 C31 C33 75.50(4) . . . . ?
C8 C2 C3 C4 179.83(4) . . . . ?
C12 C4 C5 C6 175.82(4) . . . . ?
C16 Mg3 N1 C7 -92.325(18) . . . . ?
C16 Mg3 N1 C22 27.775(19) . . . . ?
C16 Mg3 N1 C31 147.04(2) . . . . ?
C16 Mg3 O1 C1 100.30(3) . . . . ?
C16 Mg3 O3 Mg4 86.015(14) . . . . ?
C16 Mg3 O3 C32 -78.76(2) . . . . ?
C16 Mg3 O12 C98 -139.51(5) . . . . ?
C16 C17 C18 C19 1.51(7) . . . . ?
C16 C17 C23 C24 -176.96(5) . . . . ?
C16 C17 C23 C25 -58.54(6) . . . . ?
C16 C17 C23 C26 62.15(5) . . . . ?
C16 C21 C22 N1 60.17(4) . . . . ?
C17 C16 C21 C20 7.25(5) . . . . ?
C17 C16 C21 C22 -175.16(3) . . . . ?
C17 C18 C19 C20 1.67(7) . . . . ?
C17 C18 C19 C27 179.86(5) . . . . ?
C18 C17 C23 C24 0.02(7) . . . . ?
C18 C17 C23 C25 118.44(5) . . . . ?
C18 C17 C23 C26 -120.87(5) . . . . ?
C18 C19 C20 C21 -0.42(6) . . . . ?
C18 C19 C27 C28 46.78(7) . . . . ?
C18 C19 C27 C29 -72.45(6) . . . . ?
C18 C19 C27 C30 170.45(5) . . . . ?
C19 C20 C21 C16 -4.06(6) . . . . ?
C19 C20 C21 C22 178.32(4) . . . . ?
C20 C19 C27 C28 -135.13(6) . . . . ?
C20 C19 C27 C29 105.64(6) . . . . ?
C20 C19 C27 C30 -11.46(7) . . . . ?
C20 C21 C22 N1 -122.21(4) . . . . ?
C21 C16 C17 C18 -5.92(6) . . . . ?
C21 C16 C17 C23 171.18(4) . . . . ?
C22 N1 C7 C6 179.81(3) . . . . ?
C22 N1 C31 C32 82.07(3) . . . . ?
C22 N1 C31 C33 -47.40(4) . . . . ?
C23 C17 C18 C19 -175.56(5) . . . . ?
C27 C19 C20 C21 -178.59(4) . . . . ?
C31 N1 C7 C6 56.21(4) . . . . ?
C31 N1 C22 C21 -171.27(3) . . . . ?
C33 C31 C32 O3 161.72(3) . . . . ?
C33 C31 C32 O4 -20.55(4) . . . . ?
C34 C35 C36 C37 -0.12(8) . . . . ?
C34 C35 C41 C42 -58.85(6) . . . . ?
C34 C35 C41 C43 61.63(6) . . . . ?
C34 C35 C41 C44 -175.66(5) . . . . ?
C34 C39 C40 N2 56.34(5) . . . . ?
C35 C34 C39 C38 2.85(6) . . . . ?
C35 C34 C39 C40 -173.13(4) . . . . ?
C35 C36 C37 C38 3.56(9) . . . . ?
C35 C36 C37 C45 178.73(6) . . . . ?
C35 C36 C37 C45' 177.22(8) . . . . ?
C36 C35 C41 C42 114.17(5) . . . . ?
C36 C35 C41 C43 -125.35(5) . . . . ?
C36 C35 C41 C44 -2.64(7) . . . . ?
C36 C37 C38 C39 -3.80(8) . . . . ?
C36 C37 C45 C46 65.18(11) . . . . ?
C36 C37 C45 C47 -54.62(12) . . . . ?
C36 C37 C45 C48 -176.74(9) . . . . ?
C36 C37 C45' C46' 123.36(11) . . . . ?
C36 C37 C45' C47' 1.19(14) . . . . ?
C36 C37 C45' C48' -109.38(12) . . . . ?
C37 C38 C39 C34 0.73(7) . . . . ?
C37 C38 C39 C40 176.73(5) . . . . ?
C38 C37 C45 C46 -120.70(10) . . . . ?
C38 C37 C45 C47 119.49(12) . . . . ?
C38 C37 C45 C48 -2.63(13) . . . . ?
C38 C37 C45' C46' -62.57(11) . . . . ?
C38 C37 C45' C47' 175.26(9) . . . . ?
C38 C37 C45' C48' 64.70(13) . . . . ?
C38 C39 C40 N2 -119.68(4) . . . . ?
C39 C34 C35 C36 -3.07(6) . . . . ?
C39 C34 C35 C41 170.21(4) . . . . ?
C40 N2 C55 C54 70.40(3) . . . . ?
C40 N2 C64 C65 -159.29(3) . . . . ?
C40 N2 C64 C66 72.72(4) . . . . ?
C41 C35 C36 C37 -173.52(5) . . . . ?
C45 C37 C38 C39 -177.57(7) . . . . ?
C45 C37 C45' C46' 120.03(18) . . . . ?
C45 C37 C45' C47' -2.14(12) . . . . ?
C45 C37 C45' C48' -112.7(2) . . . . ?
C45' C37 C38 C39 -179.08(6) . . . . ?
C45' C37 C45 C46 -117.32(18) . . . . ?
C45' C37 C45 C47 122.87(19) . . . . ?
C45' C37 C45 C48 0.76(13) . . . . ?
C49 C50 C51 C52 -0.67(8) . . . . ?
C49 C50 C56 C57 62.93(7) . . . . ?
C49 C50 C56 C58 -178.25(6) . . . . ?
C49 C50 C56 C59 -59.39(7) . . . . ?
C49 C54 C55 N2 66.72(4) . . . . ?
C50 C49 C54 C53 -5.52(6) . . . . ?
C50 C49 C54 C55 171.50(4) . . . . ?
C50 C51 C52 C53 -2.53(8) . . . . ?
C50 C51 C52 C60 176.73(6) . . . . ?
C51 C50 C56 C57 -113.67(6) . . . . ?
C51 C50 C56 C58 5.15(8) . . . . ?
C51 C50 C56 C59 124.01(6) . . . . ?
C51 C52 C53 C54 1.74(7) . . . . ?
C51 C52 C60 C61 29.41(9) . . . . ?
C51 C52 C60 C62 144.32(7) . . . . ?
C51 C52 C60 C63 -89.40(7) . . . . ?
C52 C53 C54 C49 2.24(7) . . . . ?
C52 C53 C54 C55 -174.73(4) . . . . ?
C53 C52 C60 C61 -151.38(6) . . . . ?
C53 C52 C60 C62 -36.47(10) . . . . ?
C53 C52 C60 C63 89.81(7) . . . . ?
C53 C54 C55 N2 -116.23(4) . . . . ?
C54 C49 C50 C51 4.65(6) . . . . ?
C54 C49 C50 C56 -172.07(4) . . . . ?
C55 N2 C40 C39 174.67(3) . . . . ?
C55 N2 C64 C65 78.67(3) . . . . ?
C55 N2 C64 C66 -49.31(4) . . . . ?
C56 C50 C51 C52 176.05(5) . . . . ?
C60 C52 C53 C54 -177.51(6) . . . . ?
C64 N2 C40 C39 51.29(4) . . . . ?
C64 N2 C55 C54 -165.54(3) . . . . ?
C65 Mg2 N2 C40 143.79(3) . . . . ?
C65 Mg2 N2 C55 -95.80(2) . . . . ?
C65 Mg2 N2 C64 23.154(19) . . . . ?
C65 Mg2 O4 C32 -14.10(3) . . . . ?
C65 Mg2 O5 C34 -16.49(3) . . . . ?
C65 Mg2 O6 C49 106.46(3) . . . . ?
C65 Mg2 O7 Mg4 149.55(3) . . . . ?
C66 C64 C65 Mg2 160.19(3) . . . . ?
C66 C64 C65 O7 172.27(3) . . . . ?
C66 C64 C65 O8 -9.53(5) . . . . ?
C67 C68 C69 C70 -0.98(8) . . . . ?
C67 C68 C74 C75 -59.85(7) . . . . ?
C67 C68 C74 C76 60.22(7) . . . . ?
C67 C68 C74 C77 179.39(6) . . . . ?
C67 C72 C73 N3 57.32(5) . . . . ?
C68 C67 C72 C71 -1.34(6) . . . . ?
C68 C67 C72 C73 175.49(4) . . . . ?
C68 C69 C70 C71 -0.30(8) . . . . ?
C68 C69 C70 C78 179.59(5) . . . . ?
C69 C68 C74 C75 121.12(6) . . . . ?
C69 C68 C74 C76 -118.81(6) . . . . ?
C69 C68 C74 C77 0.36(8) . . . . ?
C69 C70 C71 C72 0.78(7) . . . . ?
C69 C70 C78 C79 163.83(6) . . . . ?
C69 C70 C78 C80 47.88(7) . . . . ?
C69 C70 C78 C81 -65.86(6) . . . . ?
C70 C71 C72 C67 0.05(7) . . . . ?
C70 C71 C72 C73 -176.77(4) . . . . ?
C71 C70 C78 C79 -16.29(8) . . . . ?
C71 C70 C78 C80 -132.24(5) . . . . ?
C71 C70 C78 C81 114.02(6) . . . . ?
C71 C72 C73 N3 -125.83(4) . . . . ?
C72 C67 C68 C69 1.77(6) . . . . ?
C72 C67 C68 C74 -177.29(4) . . . . ?
C73 N3 C88 C87 55.06(4) . . . . ?
C73 N3 C97 C98 -156.07(3) . . . . ?
C73 N3 C97 C99 74.87(4) . . . . ?
C74 C68 C69 C70 178.07(5) . . . . ?
C78 C70 C71 C72 -179.10(5) . . . . ?
C82 C83 C84 C85 3.35(7) . . . . ?
C82 C83 C89 C90 -58.38(9) . . . . ?
C82 C83 C89 C91 62.69(7) . . . . ?
C82 C83 C89 C92 -179.26(6) . . . . ?
C82 C87 C88 N3 56.71(5) . . . . ?
C83 C82 C87 C86 3.60(6) . . . . ?
C83 C82 C87 C88 -178.02(4) . . . . ?
C83 C84 C85 C86 0.17(6) . . . . ?
C83 C84 C85 C93 179.69(4) . . . . ?
C84 C83 C89 C90 121.83(8) . . . . ?
C84 C83 C89 C91 -117.10(6) . . . . ?
C84 C83 C89 C92 0.95(8) . . . . ?
C84 C85 C86 C87 -1.85(6) . . . . ?
C84 C85 C93 C94 121.55(9) . . . . ?
C84 C85 C93 C95 -121.06(6) . . . . ?
C84 C85 C93 C96 -12.93(8) . . . . ?
C84 C85 C93 C94' -57.25(12) . . . . ?
C84 C85 C93 C95' 62.27(7) . . . . ?
C84 C85 C93 C96' 162.85(7) . . . . ?
C85 C86 C87 C82 -0.08(6) . . . . ?
C85 C86 C87 C88 -178.49(4) . . . . ?
C86 C85 C93 C94 -58.96(10) . . . . ?
C86 C85 C93 C95 58.43(7) . . . . ?
C86 C85 C93 C96 166.56(7) . . . . ?
C86 C85 C93 C94' 122.24(11) . . . . ?
C86 C85 C93 C95' -118.24(7) . . . . ?
C86 C85 C93 C96' -17.65(8) . . . . ?
C86 C87 C88 N3 -124.89(4) . . . . ?
C87 C82 C83 C84 -5.13(6) . . . . ?
C87 C82 C83 C89 175.08(5) . . . . ?
C88 N3 C73 C72 177.42(3) . . . . ?
C88 N3 C97 C98 78.15(3) . . . . ?
C88 N3 C97 C99 -50.92(4) . . . . ?
C89 C83 C84 C85 -176.86(5) . . . . ?
C93 C85 C86 C87 178.64(4) . . . . ?
C97 N3 C73 C72 51.31(4) . . . . ?
C97 N3 C88 C87 -179.19(3) . . . . ?
C98 Mg4 Mg2 N2 -80.826(14) . . . . ?
C98 Mg4 Mg2 O4 91.834(13) . . . . ?
C98 Mg4 Mg2 O5 27.175(19) . . . . ?
C98 Mg4 Mg2 O6 -165.625(13) . . . . ?
C98 Mg4 Mg2 O7 -44.745(16) . . . . ?
C98 Mg4 Mg2 C65 -59.030(14) . . . . ?
C98 Mg4 Mg3 N1 -169.555(10) . . . . ?
C98 Mg4 Mg3 O1 -61.792(14) . . . . ?
C98 Mg4 Mg3 O2 98.702(11) . . . . ?
C98 Mg4 Mg3 O3 -141.330(14) . . . . ?
C98 Mg4 Mg3 O12 9.269(10) . . . . ?
C98 Mg4 Mg3 C16 111.216(11) . . . . ?
C98 Mg4 Mg1 N3 -19.582(12) . . . . ?
C98 Mg4 Mg1 O8 153.905(13) . . . . ?
C98 Mg4 Mg1 O9 78.790(15) . . . . ?
C98 Mg4 Mg1 O10 -115.435(13) . . . . ?
C98 Mg4 Mg1 O11 -6.019(17) . . . . ?
C98 Mg4 O3 Mg3 32.295(12) . . . . ?
C98 Mg4 O3 C32 -164.32(2) . . . . ?
C98 Mg4 O7 Mg2 147.522(12) . . . . ?
C98 Mg4 O7 C65 -65.20(3) . . . . ?
C98 Mg4 O11 Mg1 168.05(3) . . . . ?
C98 Mg4 O13 C101 152.69(3) . . . . ?
C98 Mg4 O14 C105 -22.21(4) . . . . ?
C99 C97 C98 Mg4 151.60(5) . . . . ?
C99 C97 C98 O11 151.62(3) . . . . ?
C99 C97 C98 O12 -32.07(5) . . . . ?
C100 C101 C102 C103 59.99(6) . . . . ?
C104 C105 C106 C107 63.49(7) . . . . ?
C108 C109 C110 C111 -18.4(3) . . . . ?
C112 N4 C114 C115 65.96(13) . . . . ?
C112 N4 C116 C117 175.35(11) . . . . ?
C114 N4 C112 C113 54.72(12) . . . . ?
C114 N4 C116 C117 -53.97(15) . . . . ?
C116 N4 C112 C113 -170.30(10) . . . . ?
C116 N4 C114 C115 -60.29(14) . . . . ?
C118 C119 C120 C121 179.45(10) . . . . ?
C118 C119 C124 C123 -178.81(9) . . . . ?
C119 C120 C121 C122 -0.35(11) . . . . ?
C120 C119 C124 C123 1.85(10) . . . . ?
C120 C121 C122 C123 1.47(12) . . . . ?
C121 C122 C123 C124 -0.95(12) . . . . ?
C122 C123 C124 C119 -0.75(11) . . . . ?
C124 C119 C120 C121 -1.30(10) . . . . ?
C125 C126 C127 C128 177.86(14) . . . . ?
C125 C126 C131 C130 -174.80(16) . . . . ?
C126 C127 C128 C129 -4.25(16) . . . . ?
C127 C126 C131 C130 4.88(19) . . . . ?
C127 C128 C129 C130 7.84(18) . . . . ?
C128 C129 C130 C131 -4.80(19) . . . . ?
C129 C130 C131 C126 -1.4(2) . . . . ?
C131 C126 C127 C128 -1.85(17) . . . . ?
C132 C133 C134 C135 -173.44(13) . . . . ?
C132 C133 C138 C137 173.36(13) . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C140 C139 C144 C143 0.0 . . . . ?
C140 C141 C142 C143 0.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C139 0.0 . . . . ?
C144 C139 C140 C141 0.0 . . . . ?
C144 C139 C140 C145 177.19(10) . . . . ?
C145 C140 C141 C142 -177.10(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 988264'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C99 H150 Mg4 N3 O15, C6 H16 N, C8 H10 O, C2 H3 N'
_chemical_formula_sum            'C115 H179 Mg4 N5 O16'
_chemical_formula_weight         1984.87
_chemical_absolute_configuration ad
_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 0.0181 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'
Mg Mg 0.1719 0.1771 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   15.9337(7)
_cell_length_b                   26.4951(10)
_cell_length_c                   16.9088(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.435(4)
_cell_angle_gamma                90.00
_cell_volume                     7041.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5980
_cell_measurement_theta_min      4.1540
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            106174
_diffrn_reflns_theta_full        80.17
_diffrn_reflns_theta_max         80.17
_diffrn_reflns_theta_min         3.13
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   27.00   70.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   32.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -85.0000  -28.0000 18

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   70.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   60.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 18

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   23.00   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 18

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00  -39.50   1.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -120.0000 23

#__ type_ start__ end____ width___ exp.time_
  7 omega    0.00   87.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -38.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega  -15.00   75.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  126.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
 10 omega   -8.00   71.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -38.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   24.00   76.50   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00   80.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -150.0000 24

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00  107.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   89.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  125.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   29.00   65.00   1.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
 17 omega  121.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
 18 omega   86.00  113.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  108.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -65.0460 46

#__ type_ start__ end____ width___ exp.time_
 20 omega   90.00  121.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -120.0000 21

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   83.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   93.00  120.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000  -13.6800 18

#__ type_ start__ end____ width___ exp.time_
 23 omega   46.00  125.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    7.0000  142.6049 53

#__ type_ start__ end____ width___ exp.time_
 24 omega  131.00  177.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 25 omega  114.00  163.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 26 omega  131.00  168.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   79.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 28 omega   75.00  102.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 18

#__ type_ start__ end____ width___ exp.time_
 29 omega   48.00   85.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega  121.00  148.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  150.0000 18

#__ type_ start__ end____ width___ exp.time_
 31 omega   76.00  178.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -16.0000  -32.4820 68

#__ type_ start__ end____ width___ exp.time_
 32 omega   80.00  140.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 33 omega  152.00  177.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 17

#__ type_ start__ end____ width___ exp.time_
 34 omega   45.00   70.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000  -13.6800 17

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  108.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -150.0000 18

#__ type_ start__ end____ width___ exp.time_
 36 omega   41.00   71.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   60.0000 20

#__ type_ start__ end____ width___ exp.time_
 37 omega   38.00   92.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 38 omega   64.00  137.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -67.0000   11.8984 49

#__ type_ start__ end____ width___ exp.time_
 39 omega   45.00   93.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -41.0000  -30.6195 32

#__ type_ start__ end____ width___ exp.time_
 40 omega  106.00  143.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   41.00   68.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 18

#__ type_ start__ end____ width___ exp.time_
 42 omega  127.00  178.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 43 omega  118.00  176.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 44 omega   63.00   88.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 45 omega   91.00  116.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 46 omega   40.00   85.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 47 omega   66.00  115.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 48 omega   41.00   81.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 49 omega  112.00  139.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000    0.0000 18

#__ type_ start__ end____ width___ exp.time_
 50 omega   69.00  142.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 51 omega   47.00  117.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 52 omega   40.00   82.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 53 omega   69.00  103.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
 54 omega   97.00  122.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 55 omega   43.00   88.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 56 omega   86.00  113.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  120.0000 18

#__ type_ start__ end____ width___ exp.time_
 57 omega  126.00  174.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 58 omega   96.00  147.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 59 omega   92.00  120.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 19

#__ type_ start__ end____ width___ exp.time_
 60 omega   73.00  103.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000    0.0000 20

#__ type_ start__ end____ width___ exp.time_
 61 omega   41.00   69.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  120.0000 19

#__ type_ start__ end____ width___ exp.time_
 62 omega   92.00  117.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 17

#__ type_ start__ end____ width___ exp.time_
 63 omega   43.00   94.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 64 omega   83.00  146.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -89.0000 -105.3286 42

#__ type_ start__ end____ width___ exp.time_
 65 omega   59.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 24

#__ type_ start__ end____ width___ exp.time_
 66 omega   82.00  109.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 18

#__ type_ start__ end____ width___ exp.time_
 67 omega  133.00  158.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000    0.0000 17

#__ type_ start__ end____ width___ exp.time_
 68 omega   44.00  114.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 69 omega   39.00  109.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 70 omega  102.00  129.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -60.0000 18

#__ type_ start__ end____ width___ exp.time_
 71 omega   67.00  106.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   47.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 73 omega   83.00  119.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000  150.0000 24

#__ type_ start__ end____ width___ exp.time_
 74 omega  132.00  157.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000 -120.0000 17

#__ type_ start__ end____ width___ exp.time_
 75 omega  153.00  178.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  150.0000 17

#__ type_ start__ end____ width___ exp.time_
 76 omega   43.00   70.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -89.0000 -105.3286 18

#__ type_ start__ end____ width___ exp.time_
 77 omega   53.00   80.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
 78 omega   82.00  107.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 17

#__ type_ start__ end____ width___ exp.time_
 79 omega   91.00  116.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 17

#__ type_ start__ end____ width___ exp.time_
 80 omega   90.00  115.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  -60.0000 17

#__ type_ start__ end____ width___ exp.time_
 81 omega  124.00  151.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  120.0000 18

#__ type_ start__ end____ width___ exp.time_
 82 omega   98.00  131.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -81.0000   27.1009 22

#__ type_ start__ end____ width___ exp.time_
 83 omega   68.00   95.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000    0.0000 18

#__ type_ start__ end____ width___ exp.time_
 84 omega   51.00   76.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   90.0000 17

#__ type_ start__ end____ width___ exp.time_
 85 omega   44.00   69.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 86 omega   87.00  114.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -180.0000 18

#__ type_ start__ end____ width___ exp.time_
 87 omega   41.00   71.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -16.0000  -32.4820 20

#__ type_ start__ end____ width___ exp.time_
 88 omega   84.00  111.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 18

#__ type_ start__ end____ width___ exp.time_
 89 omega  140.00  167.00   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 18

#__ type_ start__ end____ width___ exp.time_
 90 omega  109.00  134.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  -90.0000 17

#__ type_ start__ end____ width___ exp.time_
 91 omega  119.00  144.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000   60.0000 17

#__ type_ start__ end____ width___ exp.time_
 92 omega   62.00   87.50   1.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -33.0000 -107.6562 17
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0585315000
_diffrn_orient_matrix_UB_12      0.0441481000
_diffrn_orient_matrix_UB_13      0.0327493000
_diffrn_orient_matrix_UB_21      -0.0758742000
_diffrn_orient_matrix_UB_22      0.0267347000
_diffrn_orient_matrix_UB_23      0.0278147000
_diffrn_orient_matrix_UB_31      0.0205481000
_diffrn_orient_matrix_UB_32      -0.0267789000
_diffrn_orient_matrix_UB_33      0.0817675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                21052
_reflns_number_total             26974
_reflns_odcompleteness_completeness 94.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         26974
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2587
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N5-C112 = C112-C113 = N5-C110 = C110-C111 = N5-C114 = C114-C115
 1.54 with sigma of 0.02
 C29-C28 = C28-C30 = C30-C29
 2.54 with sigma of 0.02
 C79-C81
 2.54 with sigma of 0.02
 C81-C79
 2.54 with sigma of 0.02
 C80-C81
 2.54 with sigma of 0.02
 C80-C79
 2.54 with sigma of 0.02
 C79-C81
 2.54 with sigma of 0.02
 C79-C80
 2.54 with sigma of 0.02
 C81-C80
 2.54 with sigma of 0.02
 C78-C80
 1.54 with sigma of 0.02
 C78-C79
 1.54 with sigma of 0.02
 C78-C81
 1.54 with sigma of 0.02
 C80-C81
 2.54 with sigma of 0.02
 C81-C79
 2.54 with sigma of 0.02
 C79-C80
 2.54 with sigma of 0.02
 C61-C63
 2.54 with sigma of 0.02
 C63-C62
 2.54 with sigma of 0.02
 C111-C112
 2.54 with sigma of 0.02
 C61-C62
 2.54 with sigma of 0.02
 C60-C63
 1.54 with sigma of 0.02
 C60-C62
 1.54 with sigma of 0.02
 C60-C61
 1.54 with sigma of 0.02
 C112-C111
 3.1 with sigma of 0.02
 C115-C1
 2.8 with sigma of 0.02
 C9-C115
 4 with sigma of 0.02
 C113-C115
 3.8 with sigma of 0.02
 C51-C59
 2.88 with sigma of 0.02
3. Restrained planarity
 C49, C50, C51, C52, C53, C54, C60
 with sigma of 0.1
4. Rigid bond restraints
 C60, C61, C62, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C45, C46, C47, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C78, C79, C80, C81
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C102, C103, C104, C105, C106, C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5, C110, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C60 \\sim C61 \\sim C62 \\sim C63: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C78 \\sim C79 \\sim C80 \\sim C81: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.001
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within
1.7A with sigma of 0.002 and sigma for terminal atoms of 0.004
6.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), C59(H59A,H59B,H59C)
6.b Ternary CH refined with riding coordinates:
 C31(H31), C64(H64), C97(H97), N5(H5A), C101(H101)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C40(H40A,H40B), C55(H55A,H55B), C73(H73A,H73B),
 C88(H88A,H88B), C110(H11D,H11E), C112(H11I,H11J), C114(H11N,H11O)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C20(H20), C22(H22), C36(H36), C38(H38), C51(H51), C53(H53),
 C69(H69), C71(H71), C84(H84), C86(H86), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107)
6.e Fitted hexagon refined as free rotating group:
 C102(C103,C104,C105,C106,C107)
6.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13C,H13D,
 H13E), C14(H14C,H14D,H14E), C15(H15C,H15D,H15E), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C99(H99A,H99B,H99C), C111(H11F,H11G,H11H), C113(H11K,H11L,H11M),
 C115(H11P,H11Q,H11R), C100(H10D,H10E,H10F), C108(H10G,H10H,H10I)
6.g Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mg1 Mg 0.35047(2) 0.674030(13) 0.305670(18) 0.04950(8) Uani 1 d . . . .
Mg2 Mg 0.30667(2) 0.746600(13) 0.606640(17) 0.04689(8) Uani 1 d . . . .
Mg3 Mg 0.19816(2) 0.864010(13) 0.331470(17) 0.04904(8) Uani 1 d . . . .
Mg4 Mg 0.37028(2) 0.786740(12) 0.424380(17) 0.04544(8) Uani 1 d . . . .
O1 O 0.22191(6) 0.70317(3) 0.64251(5) 0.0612(2) Uani 1 d . . . .
O2 O 0.41667(5) 0.77023(3) 0.66086(4) 0.0569(2) Uani 1 d . . . .
O3 O 0.28301(4) 0.79209(3) 0.50536(3) 0.04356(16) Uani 1 d . . . .
O4 O 0.20679(5) 0.85660(3) 0.45118(4) 0.05062(18) Uani 1 d . . . .
O5 O 0.07667(5) 0.86397(4) 0.31078(4) 0.0605(2) Uani 1 d . . . .
O6 O 0.27656(6) 0.92107(3) 0.33665(4) 0.0536(2) Uani 1 d . . . .
O7 O 0.27371(5) 0.80014(3) 0.32756(4) 0.04604(17) Uani 1 d . . . .
O8 O 0.30065(6) 0.73709(3) 0.24932(4) 0.0546(2) Uani 1 d . . . .
O9 O 0.26890(6) 0.62772(3) 0.24541(5) 0.0628(2) Uani 1 d . . . .
O10 O 0.46580(5) 0.68784(3) 0.28681(4) 0.05361(19) Uani 1 d . . . .
O11 O 0.34900(5) 0.70724(3) 0.41617(4) 0.04731(17) Uani 1 d . . . .
O12 O 0.35322(5) 0.69112(3) 0.54553(4) 0.05327(19) Uani 1 d . . . .
O13 O 0.46650(5) 0.78095(4) 0.52052(4) 0.0568(2) Uani 1 d . . . .
H13A H 0.4670 0.7847 0.5706 0.085 Uiso 1 d . . R .
H13B H 0.5133 0.7673 0.5146 0.085 Uiso 1 d . . R .
O14 O 0.46136(5) 0.77773(3) 0.35153(4) 0.05448(19) Uani 1 d . . . .
H14A H 0.4840 0.7514 0.3355 0.082 Uiso 1 d . . R .
H14B H 0.4636 0.8008 0.3170 0.082 Uiso 1 d . . R .
O15 O 0.39476(6) 0.86491(3) 0.42393(5) 0.0603(2) Uani 1 d . . . .
H15A H 0.3726 0.8886 0.3936 0.090 Uiso 1 d . . R .
H15B H 0.4303 0.8781 0.4611 0.090 Uiso 1 d . . R .
N1 N 0.24039(5) 0.81132(3) 0.64968(4) 0.0450(2) Uani 1 d . . . .
N2 N 0.19822(6) 0.85501(3) 0.20092(5) 0.0505(2) Uani 1 d . . . .
N3 N 0.39526(6) 0.61191(3) 0.38861(5) 0.0529(2) Uani 1 d . . . .
C1 C 0.14329(8) 0.71376(5) 0.65146(6) 0.0566(3) Uani 1 d . . D .
C2 C 0.07430(10) 0.68092(6) 0.62352(9) 0.0735(4) Uani 1 d . . . .
C3 C -0.00521(10) 0.69288(6) 0.64075(9) 0.0764(4) Uani 1 d . . . .
H3 H -0.0499 0.6709 0.6232 0.092 Uiso 1 calc . . R .
C4 C -0.02239(9) 0.73544(5) 0.68243(7) 0.0658(3) Uani 1 d . . . .
C5 C 0.04352(7) 0.76875(5) 0.70474(6) 0.0552(3) Uani 1 d . . . .
H5 H 0.0331 0.7990 0.7293 0.066 Uiso 1 calc . . R .
C6 C 0.12625(7) 0.75785(4) 0.69114(5) 0.0540(3) Uani 1 d . . . .
C7 C 0.19543(7) 0.79572(4) 0.71677(5) 0.0512(3) Uani 1 d . . . .
H7A H 0.1709 0.8253 0.7378 0.061 Uiso 1 calc . . R .
H7B H 0.2365 0.7814 0.7596 0.061 Uiso 1 calc . . R .
C8 C 0.08680(13) 0.63502(7) 0.56850(13) 0.0960(6) Uani 1 d . . . .
C9 C 0.14606(18) 0.59746(8) 0.60952(17) 0.1257(9) Uani 1 d . . D .
H9A H 0.1968 0.6140 0.6352 0.189 Uiso 1 calc . . GR .
H9B H 0.1603 0.5736 0.5712 0.189 Uiso 1 calc . . GR .
H9C H 0.1199 0.5802 0.6490 0.189 Uiso 1 calc . . GR .
C10 C 0.00324(19) 0.60460(9) 0.54434(17) 0.1612(9) Uani 1 d . . . .
H10A H -0.0404 0.6265 0.5175 0.242 Uiso 1 calc . . GR .
H10B H -0.0144 0.5909 0.5915 0.242 Uiso 1 calc . . GR .
H10C H 0.0128 0.5776 0.5090 0.242 Uiso 1 calc . . GR .
C11 C 0.11721(15) 0.65198(9) 0.49645(11) 0.1165(6) Uani 1 d . . . .
H11A H 0.1675 0.6721 0.5111 0.175 Uiso 1 calc . . GR .
H11B H 0.0739 0.6718 0.4645 0.175 Uiso 1 calc . . GR .
H11C H 0.1303 0.6232 0.4661 0.175 Uiso 1 calc . . GR .
C12 C -0.11417(9) 0.74570(7) 0.69602(8) 0.0750(4) Uani 1 d . . . .
C13 C -0.17192(14) 0.75273(16) 0.61848(13) 0.1473(13) Uani 1 d . . . .
H13C H -0.1500 0.7789 0.5883 0.221 Uiso 1 calc . . GR .
H13D H -0.2275 0.7620 0.6284 0.221 Uiso 1 calc . . GR .
H13E H -0.1756 0.7218 0.5886 0.221 Uiso 1 calc . . GR .
C14 C -0.12125(11) 0.79368(8) 0.74613(10) 0.0899(5) Uani 1 d . . . .
H14C H -0.1086 0.8228 0.7164 0.135 Uiso 1 calc . . GR .
H14D H -0.0816 0.7917 0.7953 0.135 Uiso 1 calc . . GR .
H14E H -0.1780 0.7965 0.7579 0.135 Uiso 1 calc . . GR .
C15 C -0.14189(12) 0.70400(9) 0.74947(15) 0.1116(7) Uani 1 d . . . .
H15C H -0.1958 0.7127 0.7640 0.167 Uiso 1 calc . . GR .
H15D H -0.1002 0.7006 0.7970 0.167 Uiso 1 calc . . GR .
H15E H -0.1470 0.6726 0.7207 0.167 Uiso 1 calc . . GR .
C16 C 0.30536(7) 0.85086(4) 0.67813(5) 0.0479(2) Uani 1 d . . . .
H16A H 0.2769 0.8798 0.6969 0.057 Uiso 1 calc . . R .
H16B H 0.3315 0.8619 0.6332 0.057 Uiso 1 calc . . R .
C17 C 0.37496(7) 0.83306(4) 0.74523(5) 0.0501(3) Uani 1 d . . . .
C18 C 0.42920(7) 0.79511(5) 0.73051(6) 0.0530(3) Uani 1 d . . . .
C19 C 0.49774(8) 0.78124(5) 0.79167(6) 0.0616(3) Uani 1 d . . . .
C20 C 0.50576(8) 0.80816(5) 0.86387(6) 0.0603(3) Uani 1 d . . . .
H20 H 0.5515 0.8003 0.9036 0.072 Uiso 1 calc . . R .
C21 C 0.45025(8) 0.84575(5) 0.88037(6) 0.0560(3) Uani 1 d . . . .
C22 C 0.38460(7) 0.85807(4) 0.81926(6) 0.0524(3) Uani 1 d . . . .
H22 H 0.3463 0.8833 0.8274 0.063 Uiso 1 calc . . R .
C23 C 0.55961(10) 0.73875(8) 0.78010(9) 0.0889(5) Uani 1 d . . . .
C24 C 0.51716(17) 0.69110(8) 0.76120(19) 0.1511(9) Uani 1 d . . . .
H24A H 0.4971 0.6783 0.8078 0.227 Uiso 1 calc . . GR .
H24B H 0.5563 0.6674 0.7444 0.227 Uiso 1 calc . . GR .
H24C H 0.4698 0.6958 0.7188 0.227 Uiso 1 calc . . GR .
C25 C 0.63486(12) 0.73527(10) 0.85002(10) 0.1031(6) Uani 1 d . . . .
H25A H 0.6137 0.7291 0.8991 0.155 Uiso 1 calc . . GR .
H25B H 0.6660 0.7664 0.8543 0.155 Uiso 1 calc . . GR .
H25C H 0.6717 0.7081 0.8402 0.155 Uiso 1 calc . . GR .
C26 C 0.60490(12) 0.75291(13) 0.70884(10) 0.1474(10) Uani 1 d . . . .
H26A H 0.6352 0.7241 0.6937 0.221 Uiso 1 calc . . GR .
H26B H 0.6442 0.7800 0.7244 0.221 Uiso 1 calc . . GR .
H26C H 0.5634 0.7634 0.6642 0.221 Uiso 1 calc . . GR .
C27 C 0.46251(9) 0.87204(5) 0.96273(7) 0.0659(4) Uani 1 d . . . .
C28 C 0.4448(3) 0.83246(10) 1.02530(11) 0.1913(17) Uani 1 d . . D .
H28A H 0.4828 0.8044 1.0249 0.287 Uiso 1 calc . . GR .
H28B H 0.3871 0.8209 1.0122 0.287 Uiso 1 calc . . GR .
H28C H 0.4534 0.8475 1.0776 0.287 Uiso 1 calc . . GR .
C29 C 0.55257(16) 0.89159(13) 0.98372(17) 0.2205(11) Uani 1 d . . D .
H29A H 0.5743 0.8993 0.9354 0.331 Uiso 1 calc . . GR .
H29B H 0.5877 0.8663 1.0134 0.331 Uiso 1 calc . . GR .
H29C H 0.5529 0.9216 1.0157 0.331 Uiso 1 calc . . GR .
C30 C 0.40000(17) 0.91577(8) 0.96575(10) 0.1375(8) Uani 1 d . . D .
H30A H 0.3811 0.9159 1.0168 0.206 Uiso 1 calc . . GR .
H30B H 0.3519 0.9117 0.9239 0.206 Uiso 1 calc . . GR .
H30C H 0.4279 0.9472 0.9584 0.206 Uiso 1 calc . . GR .
C31 C 0.18191(6) 0.82839(4) 0.57819(5) 0.0467(2) Uani 1 d . . . .
H31 H 0.1375 0.8025 0.5682 0.056 Uiso 1 calc . . R .
C32 C 0.22717(7) 0.82695(4) 0.50553(5) 0.0463(2) Uani 1 d . . . .
C33 C 0.13541(8) 0.87783(5) 0.58379(6) 0.0601(3) Uani 1 d . . . .
H33A H 0.1069 0.8771 0.6296 0.090 Uiso 1 calc . . GR .
H33B H 0.0943 0.8826 0.5361 0.090 Uiso 1 calc . . GR .
H33C H 0.1755 0.9052 0.5892 0.090 Uiso 1 calc . . GR .
C34 C 0.02323(8) 0.84339(6) 0.25093(7) 0.0632(3) Uani 1 d . . . .
C35 C -0.05146(11) 0.81781(7) 0.26408(8) 0.0806(5) Uani 1 d . . . .
C36 C -0.10562(11) 0.79884(8) 0.19761(9) 0.0874(5) Uani 1 d . . . .
H36 H -0.1553 0.7827 0.2059 0.105 Uiso 1 calc . . R .
C37 C -0.08909(12) 0.80287(9) 0.11866(9) 0.0903(6) Uani 1 d . . . .
C38 C -0.01692(10) 0.82852(7) 0.10854(8) 0.0780(5) Uani 1 d . . . .
H38 H -0.0052 0.8325 0.0568 0.094 Uiso 1 calc . . R .
C39 C 0.03895(9) 0.84867(5) 0.17119(7) 0.0658(4) Uani 1 d . . . .
C40 C 0.11722(10) 0.87634(5) 0.15531(7) 0.0655(4) Uani 1 d . . . .
H40A H 0.1196 0.8749 0.0984 0.079 Uiso 1 calc . . R .
H40B H 0.1127 0.9115 0.1698 0.079 Uiso 1 calc . . R .
C41 C -0.06956(11) 0.81043(8) 0.34930(8) 0.0887(5) Uani 1 d . . . .
C42 C 0.00272(15) 0.78045(8) 0.39901(9) 0.1028(6) Uani 1 d . . . .
H42A H 0.0143 0.7508 0.3699 0.154 Uiso 1 calc . . GR .
H42B H -0.0137 0.7707 0.4489 0.154 Uiso 1 calc . . GR .
H42C H 0.0529 0.8011 0.4093 0.154 Uiso 1 calc . . GR .
C43 C -0.15245(15) 0.78048(12) 0.35126(12) 0.1348(8) Uani 1 d . . . .
H43A H -0.2002 0.8030 0.3419 0.202 Uiso 1 calc . . GR .
H43B H -0.1500 0.7648 0.4028 0.202 Uiso 1 calc . . GR .
H43C H -0.1587 0.7550 0.3104 0.202 Uiso 1 calc . . GR .
C44 C -0.07867(12) 0.86213(10) 0.38886(10) 0.1102(6) Uani 1 d . . . .
H44A H -0.0288 0.8821 0.3865 0.165 Uiso 1 calc . . GR .
H44B H -0.0850 0.8573 0.4438 0.165 Uiso 1 calc . . GR .
H44C H -0.1278 0.8793 0.3609 0.165 Uiso 1 calc . . GR .
C45 C -0.15173(17) 0.78034(17) 0.05021(14) 0.17028(10) Uani 1 d . . . U
C46 C -0.16203(18) 0.72168(15) 0.06594(15) 0.17076(16) Uani 1 d . . . U
H46A H -0.1986 0.7069 0.0212 0.256 Uiso 1 calc . . GR .
H46B H -0.1864 0.7170 0.1137 0.256 Uiso 1 calc . . GR .
H46C H -0.1073 0.7057 0.0724 0.256 Uiso 1 calc . . GR .
C47 C -0.12858(17) 0.78079(17) -0.02526(14) 0.17052(15) Uani 1 d . . . U
H47A H -0.1301 0.7470 -0.0460 0.256 Uiso 1 calc . . GR .
H47B H -0.0720 0.7941 -0.0217 0.256 Uiso 1 calc . . GR .
H47C H -0.1675 0.8016 -0.0605 0.256 Uiso 1 calc . . GR .
C48 C -0.24200(17) 0.79865(16) 0.05263(14) 0.17033(15) Uani 1 d . . . U
H48A H -0.2474 0.8332 0.0356 0.255 Uiso 1 calc . . GR .
H48B H -0.2538 0.7960 0.1064 0.255 Uiso 1 calc . . GR .
H48C H -0.2817 0.7783 0.0175 0.255 Uiso 1 calc . . GR .
C49 C 0.27218(8) 0.95495(4) 0.27812(6) 0.0579(3) Uani 1 d . . . .
C50 C 0.26812(13) 1.00665(5) 0.29269(8) 0.0872(6) Uani 1 d . . . .
C51 C 0.26093(16) 1.03941(6) 0.22717(10) 0.1203(10) Uani 1 d . . D .
H51 H 0.2598 1.0739 0.2374 0.144 Uiso 1 calc . . R .
C52 C 0.25528(15) 1.02408(6) 0.14718(9) 0.0913(6) Uani 1 d . . . .
C53 C 0.26216(11) 0.97280(5) 0.13543(7) 0.0733(4) Uani 1 d . . . .
H53 H 0.2617 0.9609 0.0836 0.088 Uiso 1 calc . . R .
C54 C 0.26988(9) 0.93800(4) 0.19878(6) 0.0581(3) Uani 1 d . . . .
C55 C 0.27274(8) 0.88221(4) 0.18070(6) 0.0559(3) Uani 1 d . . . .
H55A H 0.2750 0.8777 0.1242 0.067 Uiso 1 calc . . R .
H55B H 0.3242 0.8678 0.2110 0.067 Uiso 1 calc . . R .
C56 C 0.2698(2) 1.02683(6) 0.38034(10) 0.1365(12) Uani 1 d . . . .
C57 C 0.1924(2) 1.00591(9) 0.41373(11) 0.1572(10) Uani 1 d . . . .
H57A H 0.1411 1.0153 0.3788 0.236 Uiso 1 calc . . GR .
H57B H 0.1917 1.0196 0.4662 0.236 Uiso 1 calc . . GR .
H57C H 0.1962 0.9698 0.4171 0.236 Uiso 1 calc . . GR .
C58 C 0.3510(2) 1.01091(8) 0.43232(10) 0.1419(12) Uani 1 d . . . .
H58A H 0.3421 0.9797 0.4584 0.213 Uiso 1 calc . . GR .
H58B H 0.3684 1.0364 0.4720 0.213 Uiso 1 calc . . GR .
H58C H 0.3945 1.0065 0.3998 0.213 Uiso 1 calc . . GR .
C59 C 0.2669(5) 1.08461(8) 0.38072(13) 0.302(4) Uani 1 d . . D .
H59A H 0.3195 1.0984 0.3698 0.453 Uiso 1 d . . R .
H59B H 0.2569 1.0961 0.4322 0.453 Uiso 1 d . . R .
H59C H 0.2211 1.0955 0.3402 0.453 Uiso 1 d . . R .
C60 C 0.2633(3) 1.05998(11) 0.07785(15) 0.29427(10) Uani 1 d . . D U
C61 C 0.3531(2) 1.05559(12) 0.04273(16) 0.29542(16) Uani 1 d . . D U
H61A H 0.3635 1.0209 0.0308 0.443 Uiso 1 calc . . GR .
H61B H 0.3989 1.0679 0.0821 0.443 Uiso 1 calc . . GR .
H61C H 0.3496 1.0754 -0.0052 0.443 Uiso 1 calc . . GR .
C62 C 0.2483(4) 1.11149(10) 0.09943(15) 0.29432(16) Uani 1 d . . D U
H62A H 0.2674 1.1339 0.0615 0.441 Uiso 1 calc . . GR .
H62B H 0.2789 1.1184 0.1521 0.441 Uiso 1 calc . . GR .
H62C H 0.1885 1.1164 0.0990 0.441 Uiso 1 calc . . GR .
C63 C 0.2029(3) 1.03950(11) 0.00073(15) 0.29433(16) Uani 1 d . . D U
H63A H 0.1449 1.0479 0.0040 0.442 Uiso 1 calc . . GR .
H63B H 0.2085 1.0035 -0.0022 0.442 Uiso 1 calc . . GR .
H63C H 0.2185 1.0547 -0.0463 0.442 Uiso 1 calc . . GR .
C64 C 0.20478(8) 0.79956(4) 0.18975(6) 0.0544(3) Uani 1 d . . . .
H64 H 0.1485 0.7860 0.1940 0.065 Uiso 1 calc . . R .
C65 C 0.26549(7) 0.77669(4) 0.25943(6) 0.0488(2) Uani 1 d . . . .
C66 C 0.22332(12) 0.78209(5) 0.10903(7) 0.0746(4) Uani 1 d . . . .
H66A H 0.1863 0.7993 0.0671 0.112 Uiso 1 calc . . GR .
H66B H 0.2140 0.7464 0.1038 0.112 Uiso 1 calc . . GR .
H66C H 0.2814 0.7895 0.1050 0.112 Uiso 1 calc . . GR .
C67 C 0.22701(9) 0.59175(5) 0.27778(8) 0.0671(3) Uani 1 d . . . .
C68 C 0.13688(10) 0.58785(7) 0.26204(10) 0.0823(4) Uani 1 d . . . .
C69 C 0.10025(13) 0.54764(8) 0.29624(12) 0.0961(6) Uani 1 d . . . .
H69 H 0.0413 0.5447 0.2854 0.115 Uiso 1 calc . . R .
C70 C 0.14373(13) 0.51235(8) 0.34423(14) 0.1053(6) Uani 1 d . . . .
C71 C 0.23430(14) 0.51721(6) 0.36135(12) 0.0930(6) Uani 1 d . . . .
H71 H 0.2662 0.4936 0.3942 0.112 Uiso 1 calc . . R .
C72 C 0.27501(10) 0.55687(5) 0.32932(8) 0.0712(4) Uani 1 d . . . .
C73 C 0.37056(10) 0.56179(5) 0.35099(8) 0.0667(3) Uani 1 d . . . .
H73A H 0.3923 0.5351 0.3880 0.080 Uiso 1 calc . . R .
H73B H 0.3961 0.5579 0.3030 0.080 Uiso 1 calc . . R .
C74 C 0.08255(12) 0.62640(9) 0.21240(12) 0.0967(6) Uani 1 d . . . .
C75 C 0.09269(14) 0.67742(10) 0.24994(16) 0.1142(8) Uani 1 d . . . .
H75A H 0.0692 0.6773 0.2987 0.171 Uiso 1 calc . . GR .
H75B H 0.0634 0.7019 0.2137 0.171 Uiso 1 calc . . GR .
H75C H 0.1520 0.6859 0.2616 0.171 Uiso 1 calc . . GR .
C76 C -0.01544(17) 0.61820(13) 0.2048(2) 0.1436(11) Uani 1 d . . . .
H76A H -0.0274 0.5827 0.2060 0.215 Uiso 1 calc . . GR .
H76B H -0.0435 0.6323 0.1552 0.215 Uiso 1 calc . . GR .
H76C H -0.0357 0.6345 0.2487 0.215 Uiso 1 calc . . GR .
C77 C 0.10493(19) 0.63029(13) 0.12895(15) 0.1272(10) Uani 1 d . . . .
H77A H 0.1579 0.6480 0.1314 0.191 Uiso 1 calc . . GR .
H77B H 0.0609 0.6483 0.0948 0.191 Uiso 1 calc . . GR .
H77C H 0.1102 0.5970 0.1078 0.191 Uiso 1 calc . . GR .
C78 C 0.1078(2) 0.47095(11) 0.3937(2) 0.32825(10) Uani 1 d . . D U
C79 C 0.01062(15) 0.48556(10) 0.3981(2) 0.32813(16) Uani 1 d . . D U
H79A H -0.0053 0.4714 0.4458 0.492 Uiso 1 calc . . GR .
H79B H -0.0259 0.4724 0.3519 0.492 Uiso 1 calc . . GR .
H79C H 0.0050 0.5216 0.3993 0.492 Uiso 1 calc . . GR .
C80 C 0.1136(2) 0.42385(9) 0.35343(17) 0.32811(16) Uani 1 d . . D U
H80A H 0.0885 0.4272 0.2980 0.492 Uiso 1 calc . . GR .
H80B H 0.0837 0.3983 0.3781 0.492 Uiso 1 calc . . GR .
H80C H 0.1722 0.4144 0.3572 0.492 Uiso 1 calc . . GR .
C81 C 0.14791(18) 0.46696(11) 0.48897(15) 0.32905(16) Uani 1 d . . D U
H81A H 0.1037 0.4585 0.5190 0.494 Uiso 1 calc . . GR .
H81B H 0.1726 0.4988 0.5072 0.494 Uiso 1 calc . . GR .
H81C H 0.1909 0.4413 0.4966 0.494 Uiso 1 calc . . GR .
C82 C 0.52359(7) 0.65238(4) 0.28021(6) 0.0521(3) Uani 1 d . . . .
C83 C 0.56968(9) 0.65118(4) 0.21582(6) 0.0595(3) Uani 1 d . . . .
C84 C 0.62973(8) 0.61329(5) 0.21608(6) 0.0611(3) Uani 1 d . . . .
H84 H 0.6613 0.6131 0.1744 0.073 Uiso 1 calc . . R .
C85 C 0.64644(8) 0.57581(5) 0.27309(6) 0.0587(3) Uani 1 d . . . .
C86 C 0.59636(8) 0.57667(4) 0.33468(6) 0.0581(3) Uani 1 d . . . .
H86 H 0.6042 0.5516 0.3738 0.070 Uiso 1 calc . . R .
C87 C 0.53535(8) 0.61402(4) 0.33861(6) 0.0557(3) Uani 1 d . . . .
C88 C 0.48916(8) 0.61548(4) 0.40962(6) 0.0559(3) Uani 1 d . . . .
H88A H 0.5094 0.5878 0.4453 0.067 Uiso 1 calc . . R .
H88B H 0.5035 0.6467 0.4387 0.067 Uiso 1 calc . . R .
C89 C 0.55910(10) 0.69221(6) 0.15270(8) 0.0761(4) Uani 1 d . . . .
C90 C 0.59313(11) 0.74229(6) 0.18967(9) 0.0806(4) Uani 1 d . . . .
H90A H 0.6529 0.7392 0.2096 0.121 Uiso 1 calc . . GR .
H90B H 0.5637 0.7509 0.2330 0.121 Uiso 1 calc . . GR .
H90C H 0.5842 0.7683 0.1497 0.121 Uiso 1 calc . . GR .
C91 C 0.46326(12) 0.69796(7) 0.11570(8) 0.0864(5) Uani 1 d . . . .
H91A H 0.4334 0.7137 0.1540 0.130 Uiso 1 calc . . GR .
H91B H 0.4393 0.6652 0.1021 0.130 Uiso 1 calc . . GR .
H91C H 0.4582 0.7184 0.0683 0.130 Uiso 1 calc . . GR .
C92 C 0.60782(13) 0.68113(7) 0.08347(8) 0.1042(5) Uani 1 d . . . .
H92A H 0.6001 0.7086 0.0459 0.156 Uiso 1 calc . . GR .
H92B H 0.5865 0.6506 0.0570 0.156 Uiso 1 calc . . GR .
H92C H 0.6673 0.6773 0.1042 0.156 Uiso 1 calc . . GR .
C93 C 0.71768(10) 0.53783(6) 0.27065(9) 0.0820(4) Uani 1 d . . . .
C94 C 0.68783(15) 0.50140(9) 0.19523(12) 0.1100(6) Uani 1 d . . . .
H94A H 0.6817 0.5208 0.1466 0.165 Uiso 1 calc . . GR .
H94B H 0.6343 0.4862 0.2003 0.165 Uiso 1 calc . . GR .
H94C H 0.7297 0.4755 0.1937 0.165 Uiso 1 calc . . GR .
C95 C 0.72643(16) 0.50041(9) 0.33717(15) 0.1382(7) Uani 1 d . . . .
H95A H 0.7684 0.4757 0.3295 0.207 Uiso 1 calc . . GR .
H95B H 0.6728 0.4840 0.3375 0.207 Uiso 1 calc . . GR .
H95C H 0.7437 0.5174 0.3873 0.207 Uiso 1 calc . . GR .
C96 C 0.79546(15) 0.56190(10) 0.2542(2) 0.1215(10) Uani 1 d . . . .
H96A H 0.7845 0.5779 0.2026 0.182 Uiso 1 calc . . GR .
H96B H 0.8391 0.5369 0.2544 0.182 Uiso 1 calc . . GR .
H96C H 0.8139 0.5867 0.2946 0.182 Uiso 1 calc . . GR .
C97 C 0.35505(8) 0.62077(4) 0.46032(6) 0.0581(3) Uani 1 d . . . .
H97 H 0.2953 0.6110 0.4450 0.070 Uiso 1 calc . . R .
C98 C 0.35445(6) 0.67763(4) 0.47708(5) 0.0482(2) Uani 1 d . . . .
C99 C 0.38885(10) 0.58990(5) 0.53475(7) 0.0727(4) Uani 1 d . . . .
H99A H 0.3945 0.5552 0.5199 0.109 Uiso 1 calc . . GR .
H99B H 0.3499 0.5922 0.5723 0.109 Uiso 1 calc . . GR .
H99C H 0.4434 0.6028 0.5589 0.109 Uiso 1 calc . . GR .
N5 N 0.2123(3) 0.6391(2) 0.8858(3) 0.54672(18) Uani 1 d . . D U
H5A H 0.2211 0.6088 0.9110 0.656 Uiso 1 calc . . R .
C110 C 0.1164(3) 0.6458(3) 0.8485(4) 0.5464(3) Uani 1 d . . D U
H11D H 0.1112 0.6584 0.7941 0.656 Uiso 1 calc . . R .
H11E H 0.0868 0.6138 0.8475 0.656 Uiso 1 calc . . R .
C111 C 0.0780(3) 0.6836(3) 0.9008(4) 0.5462(5) Uani 1 d . . D U
H11F H 0.0798 0.6698 0.9536 0.819 Uiso 1 calc . . GR .
H11G H 0.0199 0.6903 0.8775 0.819 Uiso 1 calc . . GR .
H11H H 0.1099 0.7145 0.9043 0.819 Uiso 1 calc . . GR .
C112 C 0.2562(3) 0.68322(17) 0.9411(4) 0.5468(3) Uani 1 d . . D U
H11I H 0.3161 0.6751 0.9452 0.656 Uiso 1 calc . . R .
H11J H 0.2420 0.6745 0.9930 0.656 Uiso 1 calc . . R .
C113 C 0.2576(7) 0.74398(19) 0.9443(3) 0.5468(6) Uani 1 d . . D U
H11K H 0.3026 0.7550 0.9855 0.820 Uiso 1 calc . . GR .
H11L H 0.2041 0.7561 0.9557 0.820 Uiso 1 calc . . GR .
H11M H 0.2670 0.7570 0.8935 0.820 Uiso 1 calc . . GR .
C114 C 0.2511(4) 0.6393(3) 0.8066(3) 0.5478(3) Uani 1 d . . D U
H11N H 0.2933 0.6126 0.8150 0.657 Uiso 1 calc . . R .
H11O H 0.2054 0.6262 0.7669 0.657 Uiso 1 calc . . R .
C115 C 0.2928(3) 0.6794(2) 0.7600(3) 0.5500(5) Uani 1 d . . D U
H11P H 0.2609 0.7103 0.7581 0.825 Uiso 1 calc . . GR .
H11Q H 0.2935 0.6677 0.7064 0.825 Uiso 1 calc . . GR .
H11R H 0.3500 0.6854 0.7863 0.825 Uiso 1 calc . . GR .
O16 O 0.31642(14) 0.58267(8) 0.11246(11) 0.1364(7) Uani 1 d . . . .
H16 H 0.3044 0.5843 0.0635 0.205 Uiso 1 calc . . GR .
C100 C 0.4299(2) 0.54698(13) 0.05819(17) 0.1844(12) Uani 1 d . . . .
H10D H 0.4899 0.5404 0.0694 0.277 Uiso 1 calc . . GR .
H10E H 0.4198 0.5778 0.0284 0.277 Uiso 1 calc . . GR .
H10F H 0.4016 0.5197 0.0273 0.277 Uiso 1 calc . . GR .
C101 C 0.3960(2) 0.55167(10) 0.13517(13) 0.1241(10) Uani 1 d . . . .
H101 H 0.4368 0.5700 0.1745 0.149 Uiso 1 calc . . R .
C102 C 0.37277(14) 0.50177(8) 0.17081(11) 0.2147(3) Uani 1 d . . . U
C103 C 0.44130(15) 0.47410(10) 0.21002(15) 0.2167(3) Uani 1 d . . G U
H103 H 0.4962 0.4870 0.2144 0.260 Uiso 1 calc . . R .
C104 C 0.4278(2) 0.42722(10) 0.24263(18) 0.2212(3) Uani 1 d . . G U
H104 H 0.4737 0.4087 0.2689 0.265 Uiso 1 calc . . R .
C105 C 0.3458(3) 0.40800(10) 0.2360(2) 0.2247(3) Uani 1 d . . G U
H105 H 0.3368 0.3766 0.2578 0.270 Uiso 1 calc . . R .
C106 C 0.2772(2) 0.43567(11) 0.1968(2) 0.2242(3) Uani 1 d . . G U
H106 H 0.2224 0.4228 0.1924 0.269 Uiso 1 calc . . R .
C107 C 0.29074(14) 0.48256(10) 0.16421(17) 0.2195(3) Uani 1 d . . G U
H107 H 0.2449 0.5011 0.1380 0.263 Uiso 1 calc . . R .
N4 N 0.61664(11) 0.72549(7) 0.49028(10) 0.1042(5) Uani 1 d . . . .
C108 C 0.72520(13) 0.67926(9) 0.41904(11) 0.0978(6) Uani 1 d . . . .
H10G H 0.7510 0.7022 0.3862 0.147 Uiso 1 calc . . GR .
H10H H 0.6968 0.6528 0.3862 0.147 Uiso 1 calc . . GR .
H10I H 0.7683 0.6649 0.4590 0.147 Uiso 1 calc . . GR .
C109 C 0.66417(12) 0.70610(7) 0.45774(11) 0.0841(5) Uani 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 Mg4 3.5831(5) . ?
Mg1 O8 2.0203(8) . ?
Mg1 O9 1.9490(9) . ?
Mg1 O10 1.9505(9) . ?
Mg1 O11 2.0688(7) . ?
Mg1 N3 2.2038(9) . ?
Mg2 Mg4 3.5609(5) . ?
Mg2 O1 1.9454(10) . ?
Mg2 O2 1.9436(8) . ?
Mg2 O3 2.0775(7) . ?
Mg2 O12 2.0074(8) . ?
Mg2 N1 2.1994(9) . ?
Mg3 Mg4 3.5733(5) . ?
Mg3 O4 2.0158(7) . ?
Mg3 O5 1.9099(9) . ?
Mg3 O6 1.9539(9) . ?
Mg3 O7 2.0840(8) . ?
Mg3 N2 2.2204(8) . ?
Mg4 O3 2.1102(8) . ?
Mg4 O7 2.0852(7) . ?
Mg4 O11 2.1344(8) . ?
Mg4 O13 2.0493(7) . ?
Mg4 O14 2.0656(9) . ?
Mg4 O15 2.1078(9) . ?
O1 C1 1.3164(15) . ?
O2 C18 1.3358(13) . ?
O3 C32 1.2828(13) . ?
O4 C32 1.2121(11) . ?
O5 C34 1.3282(14) . ?
O6 C49 1.3295(13) . ?
O7 C65 1.2965(11) . ?
O8 C65 1.2146(13) . ?
O9 C67 1.3316(17) . ?
O10 C82 1.3329(14) . ?
O11 C98 1.2863(12) . ?
O12 C98 1.2146(12) . ?
O13 H13A 0.8508 . ?
O13 H13B 0.8497 . ?
O14 H14A 0.8490 . ?
O14 H14B 0.8508 . ?
O15 H15A 0.8504 . ?
O15 H15B 0.8496 . ?
N1 C7 1.4958(13) . ?
N1 C16 1.4958(13) . ?
N1 C31 1.4713(11) . ?
N2 C40 1.5012(16) . ?
N2 C55 1.4762(16) . ?
N2 C64 1.4871(15) . ?
N3 C73 1.4970(15) . ?
N3 C88 1.4830(16) . ?
N3 C97 1.4800(15) . ?
C1 C2 1.4207(19) . ?
C1 C6 1.3958(17) . ?
C2 C3 1.383(2) . ?
C2 C8 1.564(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(2) . ?
C4 C5 1.3763(18) . ?
C4 C12 1.541(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.4048(17) . ?
C6 C7 1.5010(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.466(3) . ?
C8 C10 1.553(3) . ?
C8 C11 1.454(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.485(3) . ?
C12 C14 1.542(3) . ?
C12 C15 1.537(3) . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5255(13) . ?
C17 C18 1.3749(16) . ?
C17 C22 1.4023(14) . ?
C18 C19 1.4237(15) . ?
C19 C20 1.4015(17) . ?
C19 C23 1.530(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.3903(18) . ?
C21 C22 1.3835(14) . ?
C21 C27 1.5406(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.443(3) . ?
C23 C25 1.542(2) . ?
C23 C26 1.549(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.548(3) . ?
C27 C29 1.512(3) . ?
C27 C30 1.534(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.5236(14) . ?
C31 C33 1.5155(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.418(2) . ?
C34 C39 1.4181(17) . ?
C35 C36 1.394(2) . ?
C35 C41 1.528(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.406(2) . ?
C37 C38 1.370(3) . ?
C37 C45 1.521(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.3750(19) . ?
C39 C40 1.508(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.532(3) . ?
C41 C43 1.546(3) . ?
C41 C44 1.542(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.590(6) . ?
C45 C47 1.385(4) . ?
C45 C48 1.525(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.3952(19) . ?
C49 C54 1.4095(15) . ?
C50 C51 1.397(2) . ?
C50 C56 1.572(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.401(2) . ?
C52 C53 1.380(2) . ?
C52 C60 1.531(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.4034(16) . ?
C54 C55 1.5117(17) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.542(5) . ?
C56 C58 1.501(4) . ?
C56 C59 1.532(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9598 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.641(6) . ?
C60 C62 1.443(4) . ?
C60 C63 1.585(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9800 . ?
C64 C65 1.5223(14) . ?
C64 C66 1.5155(17) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.421(2) . ?
C67 C72 1.4071(19) . ?
C68 C69 1.386(3) . ?
C68 C74 1.503(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.352(3) . ?
C70 C71 1.430(3) . ?
C70 C78 1.545(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(2) . ?
C72 C73 1.512(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.491(4) . ?
C74 C76 1.561(3) . ?
C74 C77 1.514(3) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.610(4) . ?
C78 C80 1.431(4) . ?
C78 C81 1.637(4) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.4099(17) . ?
C82 C87 1.4080(15) . ?
C83 C84 1.3863(18) . ?
C83 C89 1.5134(18) . ?
C84 H84 0.9300 . ?
C84 C85 1.3792(16) . ?
C85 C86 1.4122(17) . ?
C85 C93 1.523(2) . ?
C86 H86 0.9300 . ?
C86 C87 1.3964(17) . ?
C87 C88 1.5082(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.528(2) . ?
C89 C91 1.560(2) . ?
C89 C92 1.535(2) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.608(3) . ?
C93 C95 1.489(3) . ?
C93 C96 1.461(3) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97 0.9800 . ?
C97 C98 1.5332(15) . ?
C97 C99 1.5234(16) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
N5 H5A 0.9100 . ?
N5 C110 1.565(7) . ?
N5 C112 1.587(7) . ?
N5 C114 1.564(7) . ?
C110 H11D 0.9700 . ?
C110 H11E 0.9700 . ?
C110 C111 1.528(9) . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C112 H11I 0.9700 . ?
C112 H11J 0.9700 . ?
C112 C113 1.611(7) . ?
C113 H11K 0.9600 . ?
C113 H11L 0.9600 . ?
C113 H11M 0.9600 . ?
C114 H11N 0.9700 . ?
C114 H11O 0.9700 . ?
C114 C115 1.537(8) . ?
C115 H11P 0.9600 . ?
C115 H11Q 0.9600 . ?
C115 H11R 0.9600 . ?
O16 H16 0.8200 . ?
O16 C101 1.507(4) . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C100 C101 1.493(4) . ?
C101 H101 0.9800 . ?
C101 C102 1.524(3) . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 H103 0.9300 . ?
C103 C104 1.3900 . ?
C104 H104 0.9300 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C106 1.3900 . ?
C106 H106 0.9300 . ?
C106 C107 1.3900 . ?
C107 H107 0.9300 . ?
N4 C109 1.130(3) . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C108 C109 1.445(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Mg1 Mg4 64.32(2) . . ?
O8 Mg1 O11 90.71(3) . . ?
O8 Mg1 N3 168.23(4) . . ?
O9 Mg1 Mg4 143.85(3) . . ?
O9 Mg1 O8 95.58(4) . . ?
O9 Mg1 O10 126.73(4) . . ?
O9 Mg1 O11 129.39(4) . . ?
O9 Mg1 N3 88.92(4) . . ?
O10 Mg1 Mg4 86.35(2) . . ?
O10 Mg1 O8 94.34(4) . . ?
O10 Mg1 O11 102.61(3) . . ?
O10 Mg1 N3 91.64(4) . . ?
O11 Mg1 Mg4 32.07(2) . . ?
O11 Mg1 N3 78.07(3) . . ?
N3 Mg1 Mg4 106.04(2) . . ?
O1 Mg2 Mg4 139.21(3) . . ?
O1 Mg2 O3 123.97(3) . . ?
O1 Mg2 O12 93.52(4) . . ?
O1 Mg2 N1 87.85(4) . . ?
O2 Mg2 Mg4 87.10(3) . . ?
O2 Mg2 O1 131.45(4) . . ?
O2 Mg2 O3 103.28(3) . . ?
O2 Mg2 O12 95.62(4) . . ?
O2 Mg2 N1 92.15(4) . . ?
O3 Mg2 Mg4 32.03(2) . . ?
O3 Mg2 N1 77.78(3) . . ?
O12 Mg2 Mg4 65.90(2) . . ?
O12 Mg2 O3 91.89(3) . . ?
O12 Mg2 N1 168.29(3) . . ?
N1 Mg2 Mg4 105.89(2) . . ?
O4 Mg3 Mg4 65.27(2) . . ?
O4 Mg3 O7 90.46(3) . . ?
O4 Mg3 N2 167.62(4) . . ?
O5 Mg3 Mg4 139.64(3) . . ?
O5 Mg3 O4 94.83(4) . . ?
O5 Mg3 O6 129.05(4) . . ?
O5 Mg3 O7 124.55(4) . . ?
O5 Mg3 N2 89.05(4) . . ?
O6 Mg3 Mg4 89.12(3) . . ?
O6 Mg3 O4 95.31(3) . . ?
O6 Mg3 O7 105.15(4) . . ?
O6 Mg3 N2 91.33(3) . . ?
O7 Mg3 Mg4 31.022(18) . . ?
O7 Mg3 N2 77.69(3) . . ?
N2 Mg3 Mg4 104.49(3) . . ?
Mg2 Mg4 Mg1 102.972(11) . . ?
Mg2 Mg4 Mg3 104.169(12) . . ?
Mg3 Mg4 Mg1 103.912(11) . . ?
O3 Mg4 Mg1 114.37(2) . . ?
O3 Mg4 Mg2 31.476(19) . . ?
O3 Mg4 Mg3 72.96(2) . . ?
O3 Mg4 O11 89.65(3) . . ?
O7 Mg4 Mg1 73.51(2) . . ?
O7 Mg4 Mg2 116.89(3) . . ?
O7 Mg4 Mg3 31.00(2) . . ?
O7 Mg4 O3 91.03(3) . . ?
O7 Mg4 O11 91.61(3) . . ?
O7 Mg4 O15 86.73(3) . . ?
O11 Mg4 Mg1 30.975(19) . . ?
O11 Mg4 Mg2 72.35(2) . . ?
O11 Mg4 Mg3 115.76(2) . . ?
O13 Mg4 Mg1 111.58(3) . . ?
O13 Mg4 Mg2 64.73(2) . . ?
O13 Mg4 Mg3 144.30(3) . . ?
O13 Mg4 O3 88.69(3) . . ?
O13 Mg4 O7 174.49(4) . . ?
O13 Mg4 O11 93.90(3) . . ?
O13 Mg4 O14 87.54(3) . . ?
O13 Mg4 O15 87.80(4) . . ?
O14 Mg4 Mg1 64.89(2) . . ?
O14 Mg4 Mg2 144.01(2) . . ?
O14 Mg4 Mg3 111.57(2) . . ?
O14 Mg4 O3 175.47(3) . . ?
O14 Mg4 O7 92.96(3) . . ?
O14 Mg4 O11 88.10(3) . . ?
O14 Mg4 O15 87.87(4) . . ?
O15 Mg4 Mg1 144.71(3) . . ?
O15 Mg4 Mg2 112.07(3) . . ?
O15 Mg4 Mg3 64.19(3) . . ?
O15 Mg4 O3 94.49(3) . . ?
O15 Mg4 O11 175.56(4) . . ?
C1 O1 Mg2 129.21(8) . . ?
C18 O2 Mg2 124.59(7) . . ?
Mg2 O3 Mg4 116.49(3) . . ?
C32 O3 Mg2 116.62(6) . . ?
C32 O3 Mg4 125.51(6) . . ?
C32 O4 Mg3 142.20(7) . . ?
C34 O5 Mg3 130.07(8) . . ?
C49 O6 Mg3 122.27(7) . . ?
Mg3 O7 Mg4 117.98(3) . . ?
C65 O7 Mg3 116.27(6) . . ?
C65 O7 Mg4 124.76(7) . . ?
C65 O8 Mg1 143.38(7) . . ?
C67 O9 Mg1 124.88(7) . . ?
C82 O10 Mg1 124.31(7) . . ?
Mg1 O11 Mg4 116.95(3) . . ?
C98 O11 Mg1 117.03(6) . . ?
C98 O11 Mg4 124.10(6) . . ?
C98 O12 Mg2 140.45(7) . . ?
Mg4 O13 H13A 131.6 . . ?
Mg4 O13 H13B 119.7 . . ?
H13A O13 H13B 107.6 . . ?
Mg4 O14 H14A 131.4 . . ?
Mg4 O14 H14B 116.1 . . ?
H14A O14 H14B 107.7 . . ?
Mg4 O15 H15A 132.0 . . ?
Mg4 O15 H15B 120.2 . . ?
H15A O15 H15B 107.7 . . ?
C7 N1 Mg2 110.56(6) . . ?
C16 N1 Mg2 107.93(6) . . ?
C16 N1 C7 109.99(7) . . ?
C31 N1 Mg2 103.98(6) . . ?
C31 N1 C7 112.98(8) . . ?
C31 N1 C16 111.14(8) . . ?
C40 N2 Mg3 109.26(7) . . ?
C55 N2 Mg3 108.01(6) . . ?
C55 N2 C40 110.71(9) . . ?
C55 N2 C64 112.14(9) . . ?
C64 N2 Mg3 104.11(6) . . ?
C64 N2 C40 112.28(9) . . ?
C73 N3 Mg1 110.91(7) . . ?
C88 N3 Mg1 108.27(7) . . ?
C88 N3 C73 110.06(10) . . ?
C97 N3 Mg1 105.33(7) . . ?
C97 N3 C73 111.71(10) . . ?
C97 N3 C88 110.42(8) . . ?
O1 C1 C2 122.02(11) . . ?
O1 C1 C6 119.83(10) . . ?
C6 C1 C2 118.13(12) . . ?
C1 C2 C8 120.47(14) . . ?
C3 C2 C1 118.38(13) . . ?
C3 C2 C8 120.94(14) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.05(14) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C12 119.51(13) . . ?
C5 C4 C3 117.22(13) . . ?
C5 C4 C12 123.10(13) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.17(11) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.83(11) . . ?
C1 C6 C7 120.45(10) . . ?
C5 C6 C7 118.67(10) . . ?
N1 C7 C6 112.71(8) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C2 112.43(17) . . ?
C9 C8 C10 103.31(18) . . ?
C10 C8 C2 111.89(18) . . ?
C11 C8 C2 110.52(16) . . ?
C11 C8 C9 109.2(2) . . ?
C11 C8 C10 109.22(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 C14 112.58(12) . . ?
C13 C12 C4 110.87(14) . . ?
C13 C12 C14 106.93(19) . . ?
C13 C12 C15 114.40(19) . . ?
C15 C12 C4 109.39(14) . . ?
C15 C12 C14 102.44(15) . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
H13C C13 H13D 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C14 H14D 109.5 . . ?
C12 C14 H14E 109.5 . . ?
H14C C14 H14D 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C12 C15 H15D 109.5 . . ?
C12 C15 H15E 109.5 . . ?
H15C C15 H15D 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
N1 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
N1 C16 C17 113.77(8) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C18 C17 C16 119.56(9) . . ?
C18 C17 C22 121.81(9) . . ?
C22 C17 C16 118.54(10) . . ?
O2 C18 C17 120.86(9) . . ?
O2 C18 C19 119.94(11) . . ?
C17 C18 C19 119.17(10) . . ?
C18 C19 C23 122.05(11) . . ?
C20 C19 C18 116.80(12) . . ?
C20 C19 C23 121.14(11) . . ?
C19 C20 H20 117.7 . . ?
C21 C20 C19 124.69(10) . . ?
C21 C20 H20 117.7 . . ?
C20 C21 C27 120.98(10) . . ?
C22 C21 C20 116.56(10) . . ?
C22 C21 C27 122.46(11) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.93(11) . . ?
C21 C22 H22 119.5 . . ?
C19 C23 C25 112.47(14) . . ?
C19 C23 C26 108.27(17) . . ?
C24 C23 C19 112.56(16) . . ?
C24 C23 C25 113.25(19) . . ?
C24 C23 C26 107.5(2) . . ?
C25 C23 C26 102.01(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C28 107.53(13) . . ?
C29 C27 C21 109.99(15) . . ?
C29 C27 C28 110.1(2) . . ?
C29 C27 C30 109.26(18) . . ?
C30 C27 C21 112.63(11) . . ?
C30 C27 C28 107.24(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31 105.6 . . ?
N1 C31 C32 109.58(8) . . ?
N1 C31 C33 117.69(8) . . ?
C32 C31 H31 105.6 . . ?
C33 C31 H31 105.6 . . ?
C33 C31 C32 111.89(9) . . ?
O3 C32 C31 116.10(8) . . ?
O4 C32 O3 124.38(9) . . ?
O4 C32 C31 119.45(9) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 C35 121.76(11) . . ?
O5 C34 C39 119.53(12) . . ?
C39 C34 C35 118.67(11) . . ?
C34 C35 C41 120.13(13) . . ?
C36 C35 C34 118.06(14) . . ?
C36 C35 C41 121.79(16) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.40(17) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C45 119.40(19) . . ?
C38 C37 C36 116.60(15) . . ?
C38 C37 C45 123.99(17) . . ?
C37 C38 H38 118.4 . . ?
C37 C38 C39 123.16(13) . . ?
C39 C38 H38 118.4 . . ?
C34 C39 C40 119.82(11) . . ?
C38 C39 C34 120.08(14) . . ?
C38 C39 C40 120.09(12) . . ?
N2 C40 C39 113.07(10) . . ?
N2 C40 H40A 109.0 . . ?
N2 C40 H40B 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C35 C41 C42 110.04(15) . . ?
C35 C41 C43 112.33(13) . . ?
C35 C41 C44 109.95(15) . . ?
C42 C41 C43 106.87(17) . . ?
C42 C41 C44 109.78(13) . . ?
C44 C41 C43 107.77(17) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C46 109.2(2) . . ?
C37 C45 C48 111.0(3) . . ?
C47 C45 C37 117.2(3) . . ?
C47 C45 C46 102.3(3) . . ?
C47 C45 C48 114.6(2) . . ?
C48 C45 C46 100.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C49 C50 121.99(10) . . ?
O6 C49 C54 118.91(10) . . ?
C50 C49 C54 119.09(11) . . ?
C49 C50 C51 118.04(12) . . ?
C49 C50 C56 120.43(12) . . ?
C51 C50 C56 121.53(13) . . ?
C50 C51 H51 117.6 . . ?
C50 C51 C52 124.71(14) . . ?
C52 C51 H51 117.6 . . ?
C51 C52 C60 123.98(16) . . ?
C53 C52 C51 115.49(13) . . ?
C53 C52 C60 118.87(16) . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.41(12) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C55 120.47(10) . . ?
C53 C54 C49 120.17(11) . . ?
C53 C54 C55 119.33(9) . . ?
N2 C55 C54 112.24(10) . . ?
N2 C55 H55A 109.2 . . ?
N2 C55 H55B 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C50 109.39(19) . . ?
C58 C56 C50 109.7(2) . . ?
C58 C56 C57 110.46(18) . . ?
C58 C56 C59 107.6(3) . . ?
C59 C56 C50 110.37(15) . . ?
C59 C56 C57 109.4(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 110.6 . . ?
C56 C59 H59B 109.3 . . ?
C56 C59 H59C 108.4 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C61 114.9(3) . . ?
C52 C60 C63 107.5(2) . . ?
C62 C60 C52 110.8(2) . . ?
C62 C60 C61 110.5(3) . . ?
C62 C60 C63 115.4(3) . . ?
C63 C60 C61 97.3(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C64 H64 105.6 . . ?
N2 C64 C65 110.12(8) . . ?
N2 C64 C66 116.38(9) . . ?
C65 C64 H64 105.6 . . ?
C66 C64 H64 105.6 . . ?
C66 C64 C65 112.49(11) . . ?
O7 C65 C64 117.12(9) . . ?
O8 C65 O7 123.87(9) . . ?
O8 C65 C64 118.96(9) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O9 C67 C68 122.31(12) . . ?
O9 C67 C72 117.80(13) . . ?
C72 C67 C68 119.89(14) . . ?
C67 C68 C74 121.81(16) . . ?
C69 C68 C67 117.36(15) . . ?
C69 C68 C74 120.80(16) . . ?
C68 C69 H69 117.5 . . ?
C70 C69 C68 124.93(19) . . ?
C70 C69 H69 117.5 . . ?
C69 C70 C71 117.38(19) . . ?
C69 C70 C78 128.1(2) . . ?
C71 C70 C78 113.9(2) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.58(17) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C73 121.13(12) . . ?
C71 C72 C67 119.78(15) . . ?
C71 C72 C73 119.09(13) . . ?
N3 C73 C72 111.32(11) . . ?
N3 C73 H73A 109.4 . . ?
N3 C73 H73B 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C68 C74 C76 115.3(2) . . ?
C68 C74 C77 111.4(2) . . ?
C75 C74 C68 111.47(16) . . ?
C75 C74 C76 101.4(2) . . ?
C75 C74 C77 108.0(2) . . ?
C77 C74 C76 108.6(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 107.4(2) . . ?
C70 C78 C81 117.4(2) . . ?
C79 C78 C81 101.1(3) . . ?
C80 C78 C70 107.7(3) . . ?
C80 C78 C79 111.6(3) . . ?
C80 C78 C81 111.5(2) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O10 C82 C83 122.34(10) . . ?
O10 C82 C87 117.67(10) . . ?
C87 C82 C83 119.93(11) . . ?
C82 C83 C89 121.10(11) . . ?
C84 C83 C82 117.42(10) . . ?
C84 C83 C89 121.29(12) . . ?
C83 C84 H84 117.4 . . ?
C85 C84 C83 125.29(11) . . ?
C85 C84 H84 117.4 . . ?
C84 C85 C86 115.86(11) . . ?
C84 C85 C93 121.09(12) . . ?
C86 C85 C93 122.99(11) . . ?
C85 C86 H86 119.0 . . ?
C87 C86 C85 121.90(10) . . ?
C87 C86 H86 119.0 . . ?
C82 C87 C88 120.91(10) . . ?
C86 C87 C82 119.46(11) . . ?
C86 C87 C88 119.37(9) . . ?
N3 C88 C87 114.36(8) . . ?
N3 C88 H88A 108.7 . . ?
N3 C88 H88B 108.7 . . ?
C87 C88 H88A 108.7 . . ?
C87 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C83 C89 C90 110.14(10) . . ?
C83 C89 C91 109.97(13) . . ?
C83 C89 C92 112.87(13) . . ?
C90 C89 C91 109.74(13) . . ?
C90 C89 C92 106.75(14) . . ?
C92 C89 C91 107.28(12) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C93 C94 107.06(13) . . ?
C95 C93 C85 113.43(15) . . ?
C95 C93 C94 100.27(15) . . ?
C96 C93 C85 112.10(15) . . ?
C96 C93 C94 105.11(18) . . ?
C96 C93 C95 117.23(18) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N3 C97 H97 105.9 . . ?
N3 C97 C98 108.90(9) . . ?
N3 C97 C99 116.73(10) . . ?
C98 C97 H97 105.9 . . ?
C99 C97 H97 105.9 . . ?
C99 C97 C98 112.76(9) . . ?
O11 C98 C97 116.93(8) . . ?
O12 C98 O11 125.03(10) . . ?
O12 C98 C97 117.83(9) . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C110 N5 H5A 110.8 . . ?
C110 N5 C112 117.4(5) . . ?
C112 N5 H5A 110.8 . . ?
C114 N5 H5A 110.8 . . ?
C114 N5 C110 98.8(4) . . ?
C114 N5 C112 107.7(5) . . ?
N5 C110 H11D 110.2 . . ?
N5 C110 H11E 110.2 . . ?
H11D C110 H11E 108.5 . . ?
C111 C110 N5 107.5(4) . . ?
C111 C110 H11D 110.2 . . ?
C111 C110 H11E 110.2 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
C110 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
N5 C112 H11I 102.2 . . ?
N5 C112 H11J 102.2 . . ?
N5 C112 C113 139.3(5) . . ?
H11I C112 H11J 104.8 . . ?
C113 C112 H11I 102.2 . . ?
C113 C112 H11J 102.2 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
C112 C113 H11M 109.5 . . ?
H11K C113 H11L 109.5 . . ?
H11K C113 H11M 109.5 . . ?
H11L C113 H11M 109.5 . . ?
N5 C114 H11N 103.4 . . ?
N5 C114 H11O 103.4 . . ?
H11N C114 H11O 105.3 . . ?
C115 C114 N5 134.9(5) . . ?
C115 C114 H11N 103.5 . . ?
C115 C114 H11O 103.4 . . ?
C114 C115 H11P 109.5 . . ?
C114 C115 H11Q 109.5 . . ?
C114 C115 H11R 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C101 O16 H16 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
O16 C101 H101 109.8 . . ?
O16 C101 C102 108.9(2) . . ?
C100 C101 O16 103.4(2) . . ?
C100 C101 H101 109.8 . . ?
C100 C101 C102 114.7(2) . . ?
C102 C101 H101 109.8 . . ?
C103 C102 C101 115.03(17) . . ?
C103 C102 C107 120.0 . . ?
C107 C102 C101 124.93(17) . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C102 C107 H107 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C109 C108 H10G 109.5 . . ?
C109 C108 H10H 109.5 . . ?
C109 C108 H10I 109.5 . . ?
N4 C109 C108 177.1(2) . . ?

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 Mg4 O3 Mg2 74.46(3) . . . . ?
Mg1 Mg4 O3 C32 -119.42(7) . . . . ?
Mg1 Mg4 O7 Mg3 168.34(4) . . . . ?
Mg1 Mg4 O7 C65 -23.55(7) . . . . ?
Mg1 Mg4 O11 C98 163.76(10) . . . . ?
Mg1 O8 C65 O7 26.1(2) . . . . ?
Mg1 O8 C65 C64 -150.97(10) . . . . ?
Mg1 O9 C67 C68 125.74(12) . . . . ?
Mg1 O9 C67 C72 -54.12(16) . . . . ?
Mg1 O10 C82 C83 129.55(10) . . . . ?
Mg1 O10 C82 C87 -47.81(12) . . . . ?
Mg1 O11 C98 O12 -178.87(8) . . . . ?
Mg1 O11 C98 C97 -4.22(12) . . . . ?
Mg1 N3 C73 C72 -60.56(12) . . . . ?
Mg1 N3 C88 C87 -57.29(10) . . . . ?
Mg1 N3 C97 C98 -38.61(9) . . . . ?
Mg1 N3 C97 C99 -167.68(9) . . . . ?
Mg2 Mg4 O3 C32 166.12(9) . . . . ?
Mg2 Mg4 O7 Mg3 71.88(4) . . . . ?
Mg2 Mg4 O7 C65 -120.01(8) . . . . ?
Mg2 Mg4 O11 Mg1 171.01(4) . . . . ?
Mg2 Mg4 O11 C98 -25.24(7) . . . . ?
Mg2 O1 C1 C2 134.72(11) . . . . ?
Mg2 O1 C1 C6 -46.83(13) . . . . ?
Mg2 O2 C18 C17 -43.18(15) . . . . ?
Mg2 O2 C18 C19 134.64(10) . . . . ?
Mg2 O3 C32 O4 179.58(8) . . . . ?
Mg2 O3 C32 C31 -3.39(11) . . . . ?
Mg2 O12 C98 O11 28.28(18) . . . . ?
Mg2 O12 C98 C97 -146.33(9) . . . . ?
Mg2 N1 C7 C6 -63.71(9) . . . . ?
Mg2 N1 C16 C17 -58.95(9) . . . . ?
Mg2 N1 C31 C32 -41.60(9) . . . . ?
Mg2 N1 C31 C33 -170.91(8) . . . . ?
Mg3 Mg4 O3 Mg2 172.35(4) . . . . ?
Mg3 Mg4 O3 C32 -21.53(7) . . . . ?
Mg3 Mg4 O7 C65 168.11(10) . . . . ?
Mg3 Mg4 O11 Mg1 73.44(4) . . . . ?
Mg3 Mg4 O11 C98 -122.81(7) . . . . ?
Mg3 O4 C32 O3 28.38(18) . . . . ?
Mg3 O4 C32 C31 -148.56(9) . . . . ?
Mg3 O5 C34 C35 138.06(13) . . . . ?
Mg3 O5 C34 C39 -44.50(18) . . . . ?
Mg3 O6 C49 C50 127.54(13) . . . . ?
Mg3 O6 C49 C54 -51.19(15) . . . . ?
Mg3 O7 C65 O8 -174.69(9) . . . . ?
Mg3 O7 C65 C64 2.44(12) . . . . ?
Mg3 N2 C40 C39 -63.38(11) . . . . ?
Mg3 N2 C55 C54 -60.90(9) . . . . ?
Mg3 N2 C64 C65 -39.09(10) . . . . ?
Mg3 N2 C64 C66 -168.61(10) . . . . ?
Mg4 Mg1 O8 C65 -33.04(12) . . . . ?
Mg4 Mg1 O9 C67 -79.10(11) . . . . ?
Mg4 Mg1 O10 C82 144.56(7) . . . . ?
Mg4 Mg1 O11 C98 -164.93(9) . . . . ?
Mg4 Mg1 N3 C73 166.14(8) . . . . ?
Mg4 Mg1 N3 C88 -73.00(7) . . . . ?
Mg4 Mg1 N3 C97 45.12(7) . . . . ?
Mg4 Mg2 O1 C1 -86.43(10) . . . . ?
Mg4 Mg2 O2 C18 139.13(9) . . . . ?
Mg4 Mg2 O3 C32 -167.38(9) . . . . ?
Mg4 Mg2 O12 C98 -35.49(11) . . . . ?
Mg4 Mg2 N1 C7 168.49(5) . . . . ?
Mg4 Mg2 N1 C16 -71.17(5) . . . . ?
Mg4 Mg2 N1 C31 46.94(6) . . . . ?
Mg4 Mg3 O4 C32 -33.36(12) . . . . ?
Mg4 Mg3 O5 C34 -85.28(11) . . . . ?
Mg4 Mg3 O6 C49 141.89(9) . . . . ?
Mg4 Mg3 O7 C65 -169.12(10) . . . . ?
Mg4 Mg3 N2 C40 167.49(7) . . . . ?
Mg4 Mg3 N2 C55 -72.01(7) . . . . ?
Mg4 Mg3 N2 C64 47.36(7) . . . . ?
Mg4 O3 C32 O4 13.48(14) . . . . ?
Mg4 O3 C32 C31 -169.49(6) . . . . ?
Mg4 O7 C65 O8 17.02(15) . . . . ?
Mg4 O7 C65 C64 -165.85(7) . . . . ?
Mg4 O11 C98 O12 17.38(14) . . . . ?
Mg4 O11 C98 C97 -167.96(7) . . . . ?
O1 Mg2 Mg4 Mg1 -39.65(5) . . . . ?
O1 Mg2 Mg4 Mg3 68.57(5) . . . . ?
O1 Mg2 Mg4 O3 76.11(6) . . . . ?
O1 Mg2 Mg4 O7 38.25(5) . . . . ?
O1 Mg2 Mg4 O11 -44.38(5) . . . . ?
O1 Mg2 Mg4 O13 -147.62(5) . . . . ?
O1 Mg2 Mg4 O14 -104.56(6) . . . . ?
O1 Mg2 Mg4 O15 136.10(5) . . . . ?
O1 Mg2 O2 C18 -55.70(11) . . . . ?
O1 Mg2 O3 Mg4 -130.12(4) . . . . ?
O1 Mg2 O3 C32 62.50(8) . . . . ?
O1 Mg2 O12 C98 107.98(12) . . . . ?
O1 Mg2 N1 C7 27.49(6) . . . . ?
O1 Mg2 N1 C16 147.84(6) . . . . ?
O1 Mg2 N1 C31 -94.05(6) . . . . ?
O1 C1 C2 C3 175.06(12) . . . . ?
O1 C1 C2 C8 -10.08(19) . . . . ?
O1 C1 C6 C5 -176.96(9) . . . . ?
O1 C1 C6 C7 5.86(15) . . . . ?
O2 Mg2 Mg4 Mg1 123.27(3) . . . . ?
O2 Mg2 Mg4 Mg3 -128.51(3) . . . . ?
O2 Mg2 Mg4 O3 -120.97(5) . . . . ?
O2 Mg2 Mg4 O7 -158.84(4) . . . . ?
O2 Mg2 Mg4 O11 118.53(4) . . . . ?
O2 Mg2 Mg4 O13 15.30(4) . . . . ?
O2 Mg2 Mg4 O14 58.35(5) . . . . ?
O2 Mg2 Mg4 O15 -60.99(4) . . . . ?
O2 Mg2 O1 C1 116.62(9) . . . . ?
O2 Mg2 O3 Mg4 61.62(4) . . . . ?
O2 Mg2 O3 C32 -105.76(7) . . . . ?
O2 Mg2 O12 C98 -119.76(12) . . . . ?
O2 Mg2 N1 C7 -103.92(6) . . . . ?
O2 Mg2 N1 C16 16.43(6) . . . . ?
O2 Mg2 N1 C31 134.54(6) . . . . ?
O2 C18 C19 C20 -178.47(11) . . . . ?
O2 C18 C19 C23 1.0(2) . . . . ?
O3 Mg2 Mg4 Mg1 -115.76(4) . . . . ?
O3 Mg2 Mg4 Mg3 -7.54(4) . . . . ?
O3 Mg2 Mg4 O7 -37.87(4) . . . . ?
O3 Mg2 Mg4 O11 -120.50(4) . . . . ?
O3 Mg2 Mg4 O13 136.27(5) . . . . ?
O3 Mg2 Mg4 O14 179.32(6) . . . . ?
O3 Mg2 Mg4 O15 59.99(5) . . . . ?
O3 Mg2 O1 C1 -48.05(10) . . . . ?
O3 Mg2 O2 C18 111.28(9) . . . . ?
O3 Mg2 O12 C98 -16.22(12) . . . . ?
O3 Mg2 N1 C7 152.96(6) . . . . ?
O3 Mg2 N1 C16 -86.70(6) . . . . ?
O3 Mg2 N1 C31 31.41(6) . . . . ?
O3 Mg4 O7 Mg3 53.19(4) . . . . ?
O3 Mg4 O7 C65 -138.70(8) . . . . ?
O3 Mg4 O11 Mg1 144.27(4) . . . . ?
O3 Mg4 O11 C98 -51.98(8) . . . . ?
O4 Mg3 Mg4 Mg1 130.04(3) . . . . ?
O4 Mg3 Mg4 Mg2 22.52(3) . . . . ?
O4 Mg3 Mg4 O3 18.41(3) . . . . ?
O4 Mg3 Mg4 O7 141.56(5) . . . . ?
O4 Mg3 Mg4 O11 99.50(4) . . . . ?
O4 Mg3 Mg4 O13 -43.71(5) . . . . ?
O4 Mg3 Mg4 O14 -161.81(4) . . . . ?
O4 Mg3 Mg4 O15 -85.44(4) . . . . ?
O4 Mg3 O5 C34 -141.97(11) . . . . ?
O4 Mg3 O6 C49 -153.05(9) . . . . ?
O4 Mg3 O7 Mg4 -34.38(4) . . . . ?
O4 Mg3 O7 C65 156.50(7) . . . . ?
O4 Mg3 N2 C40 134.44(17) . . . . ?
O4 Mg3 N2 C55 -105.06(18) . . . . ?
O4 Mg3 N2 C64 14.3(2) . . . . ?
O5 Mg3 Mg4 Mg1 63.56(4) . . . . ?
O5 Mg3 Mg4 Mg2 -43.96(4) . . . . ?
O5 Mg3 Mg4 O3 -48.07(5) . . . . ?
O5 Mg3 Mg4 O7 75.08(6) . . . . ?
O5 Mg3 Mg4 O11 33.01(5) . . . . ?
O5 Mg3 Mg4 O13 -110.19(6) . . . . ?
O5 Mg3 Mg4 O14 131.71(5) . . . . ?
O5 Mg3 Mg4 O15 -151.92(5) . . . . ?
O5 Mg3 O4 C32 110.07(12) . . . . ?
O5 Mg3 O6 C49 -52.44(10) . . . . ?
O5 Mg3 O7 Mg4 -130.56(4) . . . . ?
O5 Mg3 O7 C65 60.32(8) . . . . ?
O5 Mg3 N2 C40 25.96(8) . . . . ?
O5 Mg3 N2 C55 146.46(7) . . . . ?
O5 Mg3 N2 C64 -94.17(7) . . . . ?
O5 C34 C35 C36 177.80(16) . . . . ?
O5 C34 C35 C41 -3.8(2) . . . . ?
O5 C34 C39 C38 -178.53(14) . . . . ?
O5 C34 C39 C40 1.6(2) . . . . ?
O6 Mg3 Mg4 Mg1 -133.71(3) . . . . ?
O6 Mg3 Mg4 Mg2 118.77(3) . . . . ?
O6 Mg3 Mg4 O3 114.66(3) . . . . ?
O6 Mg3 Mg4 O7 -122.19(5) . . . . ?
O6 Mg3 Mg4 O11 -164.25(3) . . . . ?
O6 Mg3 Mg4 O13 52.54(5) . . . . ?
O6 Mg3 Mg4 O14 -65.56(4) . . . . ?
O6 Mg3 Mg4 O15 10.82(4) . . . . ?
O6 Mg3 O4 C32 -119.93(12) . . . . ?
O6 Mg3 O5 C34 117.19(11) . . . . ?
O6 Mg3 O7 Mg4 61.24(5) . . . . ?
O6 Mg3 O7 C65 -107.88(7) . . . . ?
O6 Mg3 N2 C40 -103.08(8) . . . . ?
O6 Mg3 N2 C55 17.42(7) . . . . ?
O6 Mg3 N2 C64 136.79(7) . . . . ?
O6 C49 C50 C51 -178.00(17) . . . . ?
O6 C49 C50 C56 0.8(3) . . . . ?
O6 C49 C54 C53 177.70(13) . . . . ?
O6 C49 C54 C55 -0.26(19) . . . . ?
O7 Mg3 Mg4 Mg1 -11.52(4) . . . . ?
O7 Mg3 Mg4 Mg2 -119.04(4) . . . . ?
O7 Mg3 Mg4 O3 -123.15(5) . . . . ?
O7 Mg3 Mg4 O11 -42.06(5) . . . . ?
O7 Mg3 Mg4 O13 174.73(7) . . . . ?
O7 Mg3 Mg4 O14 56.63(5) . . . . ?
O7 Mg3 Mg4 O15 133.00(5) . . . . ?
O7 Mg3 O4 C32 -14.67(12) . . . . ?
O7 Mg3 O5 C34 -48.08(12) . . . . ?
O7 Mg3 O6 C49 115.02(9) . . . . ?
O7 Mg3 N2 C40 151.70(8) . . . . ?
O7 Mg3 N2 C55 -87.79(7) . . . . ?
O7 Mg3 N2 C64 31.58(7) . . . . ?
O7 Mg4 O3 Mg2 146.80(4) . . . . ?
O7 Mg4 O3 C32 -47.09(7) . . . . ?
O7 Mg4 O11 Mg1 53.24(4) . . . . ?
O7 Mg4 O11 C98 -143.00(8) . . . . ?
O8 Mg1 Mg4 Mg2 133.71(3) . . . . ?
O8 Mg1 Mg4 Mg3 25.30(3) . . . . ?
O8 Mg1 Mg4 O3 102.63(4) . . . . ?
O8 Mg1 Mg4 O7 19.14(4) . . . . ?
O8 Mg1 Mg4 O11 142.50(5) . . . . ?
O8 Mg1 Mg4 O13 -158.62(4) . . . . ?
O8 Mg1 Mg4 O14 -82.29(4) . . . . ?
O8 Mg1 Mg4 O15 -39.46(6) . . . . ?
O8 Mg1 O9 C67 -131.92(10) . . . . ?
O8 Mg1 O10 C82 -151.56(7) . . . . ?
O8 Mg1 O11 Mg4 -33.28(4) . . . . ?
O8 Mg1 O11 C98 161.80(7) . . . . ?
O8 Mg1 N3 C73 132.27(18) . . . . ?
O8 Mg1 N3 C88 -106.9(2) . . . . ?
O8 Mg1 N3 C97 11.2(2) . . . . ?
O9 Mg1 Mg4 Mg2 72.08(5) . . . . ?
O9 Mg1 Mg4 Mg3 -36.33(5) . . . . ?
O9 Mg1 Mg4 O3 41.00(5) . . . . ?
O9 Mg1 Mg4 O7 -42.49(5) . . . . ?
O9 Mg1 Mg4 O11 80.87(6) . . . . ?
O9 Mg1 Mg4 O13 139.75(5) . . . . ?
O9 Mg1 Mg4 O14 -143.92(5) . . . . ?
O9 Mg1 Mg4 O15 -101.08(7) . . . . ?
O9 Mg1 O8 C65 115.53(13) . . . . ?
O9 Mg1 O10 C82 -51.29(9) . . . . ?
O9 Mg1 O11 Mg4 -131.10(5) . . . . ?
O9 Mg1 O11 C98 63.97(8) . . . . ?
O9 Mg1 N3 C73 19.53(9) . . . . ?
O9 Mg1 N3 C88 140.39(7) . . . . ?
O9 Mg1 N3 C97 -101.48(7) . . . . ?
O9 C67 C68 C69 177.30(15) . . . . ?
O9 C67 C68 C74 -4.5(2) . . . . ?
O9 C67 C72 C71 -176.84(14) . . . . ?
O9 C67 C72 C73 3.40(19) . . . . ?
O10 Mg1 Mg4 Mg2 -129.70(2) . . . . ?
O10 Mg1 Mg4 Mg3 121.89(2) . . . . ?
O10 Mg1 Mg4 O3 -160.78(3) . . . . ?
O10 Mg1 Mg4 O7 115.73(3) . . . . ?
O10 Mg1 Mg4 O11 -120.91(5) . . . . ?
O10 Mg1 Mg4 O13 -62.03(4) . . . . ?
O10 Mg1 Mg4 O14 14.29(3) . . . . ?
O10 Mg1 Mg4 O15 57.13(6) . . . . ?
O10 Mg1 O8 C65 -116.88(13) . . . . ?
O10 Mg1 O9 C67 128.42(10) . . . . ?
O10 Mg1 O11 Mg4 61.33(4) . . . . ?
O10 Mg1 O11 C98 -103.60(7) . . . . ?
O10 Mg1 N3 C73 -107.18(9) . . . . ?
O10 Mg1 N3 C88 13.67(7) . . . . ?
O10 Mg1 N3 C97 131.80(7) . . . . ?
O10 C82 C83 C84 178.44(10) . . . . ?
O10 C82 C83 C89 3.40(17) . . . . ?
O10 C82 C87 C86 -178.85(10) . . . . ?
O10 C82 C87 C88 -4.79(15) . . . . ?
O11 Mg1 Mg4 Mg2 -8.79(4) . . . . ?
O11 Mg1 Mg4 Mg3 -117.20(4) . . . . ?
O11 Mg1 Mg4 O3 -39.87(4) . . . . ?
O11 Mg1 Mg4 O7 -123.36(5) . . . . ?
O11 Mg1 Mg4 O13 58.88(5) . . . . ?
O11 Mg1 Mg4 O14 135.20(5) . . . . ?
O11 Mg1 Mg4 O15 178.04(7) . . . . ?
O11 Mg1 O8 C65 -14.18(13) . . . . ?
O11 Mg1 O9 C67 -36.38(12) . . . . ?
O11 Mg1 O10 C82 116.73(7) . . . . ?
O11 Mg1 N3 C73 150.28(9) . . . . ?
O11 Mg1 N3 C88 -88.87(7) . . . . ?
O11 Mg1 N3 C97 29.26(7) . . . . ?
O11 Mg4 O3 Mg2 55.20(4) . . . . ?
O11 Mg4 O3 C32 -138.69(7) . . . . ?
O11 Mg4 O7 Mg3 142.87(4) . . . . ?
O11 Mg4 O7 C65 -49.02(8) . . . . ?
O12 Mg2 Mg4 Mg1 25.79(3) . . . . ?
O12 Mg2 Mg4 Mg3 134.01(3) . . . . ?
O12 Mg2 Mg4 O3 141.55(4) . . . . ?
O12 Mg2 Mg4 O7 103.68(3) . . . . ?
O12 Mg2 Mg4 O11 21.06(3) . . . . ?
O12 Mg2 Mg4 O13 -82.18(4) . . . . ?
O12 Mg2 Mg4 O14 -39.12(5) . . . . ?
O12 Mg2 Mg4 O15 -158.46(4) . . . . ?
O12 Mg2 O1 C1 -142.71(9) . . . . ?
O12 Mg2 O2 C18 -155.44(9) . . . . ?
O12 Mg2 O3 Mg4 -34.60(4) . . . . ?
O12 Mg2 O3 C32 158.02(7) . . . . ?
O12 Mg2 N1 C7 124.45(18) . . . . ?
O12 Mg2 N1 C16 -115.21(18) . . . . ?
O12 Mg2 N1 C31 2.9(2) . . . . ?
O13 Mg4 O3 Mg2 -38.71(4) . . . . ?
O13 Mg4 O3 C32 127.41(7) . . . . ?
O13 Mg4 O7 Mg3 -33.9(4) . . . . ?
O13 Mg4 O7 C65 134.2(4) . . . . ?
O13 Mg4 O11 Mg1 -127.07(4) . . . . ?
O13 Mg4 O11 C98 36.69(8) . . . . ?
O14 Mg4 O3 Mg2 -5.0(4) . . . . ?
O14 Mg4 O3 C32 161.1(4) . . . . ?
O14 Mg4 O7 Mg3 -128.95(4) . . . . ?
O14 Mg4 O7 C65 39.16(8) . . . . ?
O14 Mg4 O11 Mg1 -39.67(4) . . . . ?
O14 Mg4 O11 C98 124.09(8) . . . . ?
O15 Mg4 O3 Mg2 -126.40(4) . . . . ?
O15 Mg4 O3 C32 39.72(7) . . . . ?
O15 Mg4 O7 Mg3 -41.26(5) . . . . ?
O15 Mg4 O7 C65 126.85(8) . . . . ?
O15 Mg4 O11 Mg1 -14.8(5) . . . . ?
O15 Mg4 O11 C98 149.0(4) . . . . ?
N1 Mg2 Mg4 Mg1 -145.32(2) . . . . ?
N1 Mg2 Mg4 Mg3 -37.10(3) . . . . ?
N1 Mg2 Mg4 O3 -29.56(4) . . . . ?
N1 Mg2 Mg4 O7 -67.42(3) . . . . ?
N1 Mg2 Mg4 O11 -150.05(3) . . . . ?
N1 Mg2 Mg4 O13 106.71(4) . . . . ?
N1 Mg2 Mg4 O14 149.77(5) . . . . ?
N1 Mg2 Mg4 O15 30.43(4) . . . . ?
N1 Mg2 O1 C1 25.65(9) . . . . ?
N1 Mg2 O2 C18 33.33(9) . . . . ?
N1 Mg2 O3 Mg4 150.96(4) . . . . ?
N1 Mg2 O3 C32 -16.42(7) . . . . ?
N1 Mg2 O12 C98 11.6(3) . . . . ?
N1 C16 C17 C18 64.17(13) . . . . ?
N1 C16 C17 C22 -119.36(11) . . . . ?
N1 C31 C32 O3 32.57(12) . . . . ?
N1 C31 C32 O4 -150.24(9) . . . . ?
N2 Mg3 Mg4 Mg1 -42.56(3) . . . . ?
N2 Mg3 Mg4 Mg2 -150.08(3) . . . . ?
N2 Mg3 Mg4 O3 -154.19(3) . . . . ?
N2 Mg3 Mg4 O7 -31.04(5) . . . . ?
N2 Mg3 Mg4 O11 -73.11(4) . . . . ?
N2 Mg3 Mg4 O13 143.69(5) . . . . ?
N2 Mg3 Mg4 O14 25.58(4) . . . . ?
N2 Mg3 Mg4 O15 101.96(4) . . . . ?
N2 Mg3 O4 C32 2.2(3) . . . . ?
N2 Mg3 O5 C34 26.25(11) . . . . ?
N2 Mg3 O6 C49 37.41(9) . . . . ?
N2 Mg3 O7 Mg4 149.27(5) . . . . ?
N2 Mg3 O7 C65 -19.85(7) . . . . ?
N2 C64 C65 O7 27.09(14) . . . . ?
N2 C64 C65 O8 -155.63(10) . . . . ?
N3 Mg1 Mg4 Mg2 -39.04(3) . . . . ?
N3 Mg1 Mg4 Mg3 -147.45(3) . . . . ?
N3 Mg1 Mg4 O3 -70.12(4) . . . . ?
N3 Mg1 Mg4 O7 -153.61(4) . . . . ?
N3 Mg1 Mg4 O11 -30.25(5) . . . . ?
N3 Mg1 Mg4 O13 28.63(4) . . . . ?
N3 Mg1 Mg4 O14 104.96(4) . . . . ?
N3 Mg1 Mg4 O15 147.79(6) . . . . ?
N3 Mg1 O8 C65 3.4(3) . . . . ?
N3 Mg1 O9 C67 37.18(11) . . . . ?
N3 Mg1 O10 C82 38.59(8) . . . . ?
N3 Mg1 O11 Mg4 150.34(5) . . . . ?
N3 Mg1 O11 C98 -14.59(7) . . . . ?
N3 C97 C98 O11 30.80(13) . . . . ?
N3 C97 C98 O12 -154.15(9) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C8 C9 64.9(2) . . . . ?
C1 C2 C8 C10 -179.39(16) . . . . ?
C1 C2 C8 C11 -57.4(2) . . . . ?
C1 C6 C7 N1 52.51(13) . . . . ?
C2 C1 C6 C5 1.54(16) . . . . ?
C2 C1 C6 C7 -175.63(10) . . . . ?
C2 C3 C4 C5 2.9(2) . . . . ?
C2 C3 C4 C12 178.23(14) . . . . ?
C3 C2 C8 C9 -120.4(2) . . . . ?
C3 C2 C8 C10 -4.7(2) . . . . ?
C3 C2 C8 C11 117.28(19) . . . . ?
C3 C4 C5 C6 -4.87(17) . . . . ?
C3 C4 C12 C13 -62.3(2) . . . . ?
C3 C4 C12 C14 177.94(14) . . . . ?
C3 C4 C12 C15 64.75(18) . . . . ?
C4 C5 C6 C1 2.72(16) . . . . ?
C4 C5 C6 C7 179.95(10) . . . . ?
C5 C4 C12 C13 112.7(2) . . . . ?
C5 C4 C12 C14 -7.08(19) . . . . ?
C5 C4 C12 C15 -120.27(16) . . . . ?
C5 C6 C7 N1 -124.73(10) . . . . ?
C6 C1 C2 C3 -3.41(18) . . . . ?
C6 C1 C2 C8 171.45(13) . . . . ?
C7 N1 C16 C17 61.74(11) . . . . ?
C7 N1 C31 C32 -161.51(8) . . . . ?
C7 N1 C31 C33 69.18(12) . . . . ?
C8 C2 C3 C4 -173.63(15) . . . . ?
C12 C4 C5 C6 -179.97(11) . . . . ?
C16 N1 C7 C6 177.19(9) . . . . ?
C16 N1 C31 C32 74.28(10) . . . . ?
C16 N1 C31 C33 -55.03(12) . . . . ?
C16 C17 C18 O2 -6.67(17) . . . . ?
C16 C17 C18 C19 175.49(11) . . . . ?
C16 C17 C22 C21 -175.60(10) . . . . ?
C17 C18 C19 C20 -0.61(18) . . . . ?
C17 C18 C19 C23 178.87(13) . . . . ?
C18 C17 C22 C21 0.79(18) . . . . ?
C18 C19 C20 C21 2.3(2) . . . . ?
C18 C19 C23 C24 -58.0(2) . . . . ?
C18 C19 C23 C25 172.61(14) . . . . ?
C18 C19 C23 C26 60.67(19) . . . . ?
C19 C20 C21 C22 -2.4(2) . . . . ?
C19 C20 C21 C27 177.86(13) . . . . ?
C20 C19 C23 C24 121.43(19) . . . . ?
C20 C19 C23 C25 -7.9(2) . . . . ?
C20 C19 C23 C26 -119.87(15) . . . . ?
C20 C21 C22 C17 0.77(18) . . . . ?
C20 C21 C27 C28 -67.8(2) . . . . ?
C20 C21 C27 C29 52.2(2) . . . . ?
C20 C21 C27 C30 174.32(15) . . . . ?
C22 C17 C18 O2 176.98(11) . . . . ?
C22 C17 C18 C19 -0.86(18) . . . . ?
C22 C21 C27 C28 112.5(2) . . . . ?
C22 C21 C27 C29 -127.55(18) . . . . ?
C22 C21 C27 C30 -5.4(2) . . . . ?
C23 C19 C20 C21 -177.17(14) . . . . ?
C27 C21 C22 C17 -179.48(11) . . . . ?
C31 N1 C7 C6 52.35(12) . . . . ?
C31 N1 C16 C17 -172.37(8) . . . . ?
C33 C31 C32 O3 164.98(9) . . . . ?
C33 C31 C32 O4 -17.84(13) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C34 C35 C41 C42 -59.5(2) . . . . ?
C34 C35 C41 C43 -178.39(18) . . . . ?
C34 C35 C41 C44 61.6(2) . . . . ?
C34 C39 C40 N2 55.72(17) . . . . ?
C35 C34 C39 C38 -1.0(2) . . . . ?
C35 C34 C39 C40 179.13(14) . . . . ?
C35 C36 C37 C38 -2.3(3) . . . . ?
C35 C36 C37 C45 179.3(2) . . . . ?
C36 C35 C41 C42 118.9(2) . . . . ?
C36 C35 C41 C43 -0.1(3) . . . . ?
C36 C35 C41 C44 -120.10(19) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C36 C37 C45 C46 -58.1(3) . . . . ?
C36 C37 C45 C47 -173.7(3) . . . . ?
C36 C37 C45 C48 51.9(4) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C37 C38 C39 C40 179.87(17) . . . . ?
C38 C37 C45 C46 123.6(3) . . . . ?
C38 C37 C45 C47 8.0(5) . . . . ?
C38 C37 C45 C48 -126.4(3) . . . . ?
C38 C39 C40 N2 -124.13(14) . . . . ?
C39 C34 C35 C36 0.3(2) . . . . ?
C39 C34 C35 C41 178.71(15) . . . . ?
C40 N2 C55 C54 58.69(11) . . . . ?
C40 N2 C64 C65 -157.16(10) . . . . ?
C40 N2 C64 C66 73.32(14) . . . . ?
C41 C35 C36 C37 -176.99(19) . . . . ?
C45 C37 C38 C39 179.9(2) . . . . ?
C49 C50 C51 C52 1.7(3) . . . . ?
C49 C50 C56 C57 -61.1(3) . . . . ?
C49 C50 C56 C58 60.2(3) . . . . ?
C49 C50 C56 C59 178.6(3) . . . . ?
C49 C54 C55 N2 63.14(14) . . . . ?
C50 C49 C54 C53 -1.1(2) . . . . ?
C50 C49 C54 C55 -179.02(14) . . . . ?
C50 C51 C52 C53 -3.6(4) . . . . ?
C50 C51 C52 C60 -168.7(3) . . . . ?
C51 C50 C56 C57 117.7(2) . . . . ?
C51 C50 C56 C58 -121.0(2) . . . . ?
C51 C50 C56 C59 -2.7(5) . . . . ?
C51 C52 C53 C54 3.2(3) . . . . ?
C51 C52 C60 C61 106.5(3) . . . . ?
C51 C52 C60 C62 -19.6(5) . . . . ?
C51 C52 C60 C63 -146.5(3) . . . . ?
C52 C53 C54 C49 -1.0(3) . . . . ?
C52 C53 C54 C55 176.99(17) . . . . ?
C53 C52 C60 C61 -58.1(3) . . . . ?
C53 C52 C60 C62 175.8(3) . . . . ?
C53 C52 C60 C63 48.9(4) . . . . ?
C53 C54 C55 N2 -114.83(13) . . . . ?
C54 C49 C50 C51 0.7(3) . . . . ?
C54 C49 C50 C56 179.5(2) . . . . ?
C55 N2 C40 C39 177.78(10) . . . . ?
C55 N2 C64 C65 77.43(10) . . . . ?
C55 N2 C64 C66 -52.09(13) . . . . ?
C56 C50 C51 C52 -177.1(3) . . . . ?
C60 C52 C53 C54 169.0(2) . . . . ?
C64 N2 C40 C39 51.60(13) . . . . ?
C64 N2 C55 C54 -175.06(8) . . . . ?
C66 C64 C65 O7 158.68(11) . . . . ?
C66 C64 C65 O8 -24.04(16) . . . . ?
C67 C68 C69 C70 1.0(3) . . . . ?
C67 C68 C74 C75 -61.7(2) . . . . ?
C67 C68 C74 C76 -176.7(2) . . . . ?
C67 C68 C74 C77 59.0(3) . . . . ?
C67 C72 C73 N3 57.45(16) . . . . ?
C68 C67 C72 C71 3.3(2) . . . . ?
C68 C67 C72 C73 -176.46(13) . . . . ?
C68 C69 C70 C71 0.5(3) . . . . ?
C68 C69 C70 C78 170.9(2) . . . . ?
C69 C68 C74 C75 116.4(2) . . . . ?
C69 C68 C74 C76 1.4(3) . . . . ?
C69 C68 C74 C77 -122.9(2) . . . . ?
C69 C70 C71 C72 -0.1(3) . . . . ?
C69 C70 C78 C79 -15.1(4) . . . . ?
C69 C70 C78 C80 105.2(3) . . . . ?
C69 C70 C78 C81 -128.1(3) . . . . ?
C70 C71 C72 C67 -1.8(3) . . . . ?
C70 C71 C72 C73 177.95(17) . . . . ?
C71 C70 C78 C79 155.5(2) . . . . ?
C71 C70 C78 C80 -84.1(3) . . . . ?
C71 C70 C78 C81 42.6(3) . . . . ?
C71 C72 C73 N3 -122.30(14) . . . . ?
C72 C67 C68 C69 -2.8(2) . . . . ?
C72 C67 C68 C74 175.38(15) . . . . ?
C73 N3 C88 C87 64.09(12) . . . . ?
C73 N3 C97 C98 -159.10(9) . . . . ?
C73 N3 C97 C99 71.82(13) . . . . ?
C74 C68 C69 C70 -177.3(2) . . . . ?
C78 C70 C71 C72 -171.8(2) . . . . ?
C82 C83 C84 C85 1.89(18) . . . . ?
C82 C83 C89 C90 66.66(17) . . . . ?
C82 C83 C89 C91 -54.40(16) . . . . ?
C82 C83 C89 C92 -174.15(12) . . . . ?
C82 C87 C88 N3 63.65(14) . . . . ?
C83 C82 C87 C86 3.72(16) . . . . ?
C83 C82 C87 C88 177.78(10) . . . . ?
C83 C84 C85 C86 1.04(18) . . . . ?
C83 C84 C85 C93 -176.15(12) . . . . ?
C84 C83 C89 C90 -108.18(14) . . . . ?
C84 C83 C89 C91 130.76(13) . . . . ?
C84 C83 C89 C92 11.01(18) . . . . ?
C84 C85 C86 C87 -1.66(17) . . . . ?
C84 C85 C93 C94 -70.62(17) . . . . ?
C84 C85 C93 C95 179.73(14) . . . . ?
C84 C85 C93 C96 44.1(2) . . . . ?
C85 C86 C87 C82 -0.67(17) . . . . ?
C85 C86 C87 C88 -174.82(11) . . . . ?
C86 C85 C93 C94 112.39(15) . . . . ?
C86 C85 C93 C95 2.7(2) . . . . ?
C86 C85 C93 C96 -132.85(18) . . . . ?
C86 C87 C88 N3 -122.28(11) . . . . ?
C87 C82 C83 C84 -4.26(17) . . . . ?
C87 C82 C83 C89 -179.29(11) . . . . ?
C88 N3 C73 C72 179.65(10) . . . . ?
C88 N3 C97 C98 78.07(10) . . . . ?
C88 N3 C97 C99 -51.01(13) . . . . ?
C89 C83 C84 C85 176.91(12) . . . . ?
C93 C85 C86 C87 175.47(12) . . . . ?
C97 N3 C73 C72 56.62(12) . . . . ?
C97 N3 C88 C87 -172.13(9) . . . . ?
C99 C97 C98 O11 162.04(11) . . . . ?
C99 C97 C98 O12 -22.91(15) . . . . ?
C110 N5 C112 C113 -40.1(11) . . . . ?
C110 N5 C114 C115 96.8(7) . . . . ?
C112 N5 C110 C111 -22.6(7) . . . . ?
C112 N5 C114 C115 -25.7(8) . . . . ?
C114 N5 C110 C111 -137.8(5) . . . . ?
C114 N5 C112 C113 70.1(9) . . . . ?
O16 C101 C102 C103 -166.76(14) . . . . ?
O16 C101 C102 C107 15.4(2) . . . . ?
C100 C101 C102 C103 77.9(3) . . . . ?
C100 C101 C102 C107 -100.0(3) . . . . ?
C101 C102 C103 C104 -177.95(15) . . . . ?
C101 C102 C107 C106 177.74(17) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C107 C102 C103 C104 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_7                   
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PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.884       
RESPONSE: due to weak diffraction at high angles
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# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.211 -0.043 0.182 824 196 ' '
2 0.211 0.457 -0.182 824 196 ' '
3 0.090 0.164 0.623 17 1 ' '
4 0.212 0.174 0.754 9 1 ' '
5 0.440 0.159 0.393 7 1 ' '
6 0.559 0.659 0.607 7 1 ' '
7 0.790 0.674 0.249 9 1 ' '
8 0.912 0.663 0.379 17 1 ' '
_platon_squeeze_details          
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