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

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

data_1d
_database_code_depnum_ccdc_archive 'CCDC 1914895'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C42 H50 Mg2 N4'
_chemical_formula_moiety         'C42 H50 Mg2 N4'
_chemical_formula_weight         659.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   21.1207(6)
_cell_length_b                   8.4930(2)
_cell_length_c                   23.5701(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.991(3)
_cell_angle_gamma                90.0000
_cell_volume                     3997.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11888
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      28.91
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.990

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            25260
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_theta_max         29.041
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4657
_reflns_number_gt                3900
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1379
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4657
_refine_ls_number_parameters     223
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0828P)²+1.3929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.44358(2) 0.17224(6) 0.26923(2) 0.03397(15) Uani 1 1 d . . . . .
N1 N 0.34940(5) 0.08346(12) 0.23072(5) 0.0320(2) Uani 1 1 d . . . . .
N2 N 0.42677(5) 0.21768(12) 0.34824(4) 0.0308(2) Uani 1 1 d . . . . .
C1 C 0.23519(7) 0.00653(18) 0.22425(7) 0.0435(3) Uani 1 1 d . . . . .
H1A H 0.240130 -0.099809 0.210104 0.052 Uiso 1 1 calc R U . . .
H1B H 0.213168 0.074241 0.189799 0.052 Uiso 1 1 calc R U . . .
H1C H 0.207975 0.002260 0.250878 0.052 Uiso 1 1 calc R U . . .
C2 C 0.30343(6) 0.07267(14) 0.25809(6) 0.0311(3) Uani 1 1 d . . . . .
C3 C 0.31338(6) 0.12048(15) 0.31710(6) 0.0318(3) Uani 1 1 d . . . . .
H3 H 0.276176 0.105716 0.330795 0.038 Uiso 1 1 calc R U . . .
C4 C 0.37037(6) 0.18722(14) 0.35917(5) 0.0306(3) Uani 1 1 d . . . . .
C5 C 0.36395(7) 0.2262(2) 0.41966(6) 0.0429(3) Uani 1 1 d . . . . .
H5A H 0.317420 0.211209 0.418131 0.051 Uiso 1 1 calc R U . . .
H5B H 0.377066 0.336034 0.429792 0.051 Uiso 1 1 calc R U . . .
H5C H 0.393212 0.156723 0.450257 0.051 Uiso 1 1 calc R U . . .
C6 C 0.33340(6) 0.01990(17) 0.17139(6) 0.0360(3) Uani 1 1 d . . . . .
C7 C 0.30430(7) 0.1157(2) 0.12138(6) 0.0473(4) Uani 1 1 d . . . . .
C8 C 0.28991(9) 0.0487(3) 0.06452(7) 0.0644(5) Uani 1 1 d . . . . .
H8 H 0.269611 0.111483 0.030030 0.077 Uiso 1 1 calc R U . . .
C9 C 0.30435(10) -0.1049(3) 0.05740(9) 0.0736(7) Uani 1 1 d . . . . .
H9 H 0.293576 -0.148178 0.018225 0.088 Uiso 1 1 calc R U . . .
C10 C 0.33444(10) -0.1978(2) 0.10664(10) 0.0670(6) Uani 1 1 d . . . . .
H10 H 0.344679 -0.304417 0.101126 0.080 Uiso 1 1 calc R U . . .
C11 C 0.35014(8) -0.13690(19) 0.16473(8) 0.0476(4) Uani 1 1 d . . . . .
C12 C 0.28946(11) 0.2855(2) 0.12824(8) 0.0685(5) Uani 1 1 d . . . . .
H12A H 0.270202 0.333425 0.088502 0.082 Uiso 1 1 calc R U . . .
H12B H 0.330971 0.340361 0.150410 0.082 Uiso 1 1 calc R U . . .
H12C H 0.257491 0.294030 0.150313 0.082 Uiso 1 1 calc R U . . .
C13 C 0.38392(10) -0.2360(2) 0.21872(10) 0.0661(5) Uani 1 1 d . . . . .
H13A H 0.428523 -0.193195 0.239650 0.079 Uiso 1 1 calc R U . . .
H13B H 0.388145 -0.344254 0.206041 0.079 Uiso 1 1 calc R U . . .
H13C H 0.357175 -0.235254 0.245783 0.079 Uiso 1 1 calc R U . . .
C14 C 0.48350(6) 0.27455(16) 0.39626(5) 0.0328(3) Uani 1 1 d . . . . .
C15 C 0.49672(7) 0.43548(17) 0.40341(6) 0.0410(3) Uani 1 1 d . . . . .
C16 C 0.55372(8) 0.4855(2) 0.44910(7) 0.0507(4) Uani 1 1 d . . . . .
H16 H 0.563268 0.594894 0.454465 0.061 Uiso 1 1 calc R U . . .
C17 C 0.59640(7) 0.3785(2) 0.48661(7) 0.0538(4) Uani 1 1 d . . . . .
H17 H 0.634750 0.414226 0.517864 0.065 Uiso 1 1 calc R U . . .
C18 C 0.58338(7) 0.2197(2) 0.47872(7) 0.0495(4) Uani 1 1 d . . . . .
H18 H 0.613041 0.146679 0.504704 0.059 Uiso 1 1 calc R U . . .
C19 C 0.52721(7) 0.16399(17) 0.43308(6) 0.0392(3) Uani 1 1 d . . . . .
C20 C 0.45054(9) 0.55376(19) 0.36311(9) 0.0612(5) Uani 1 1 d . . . . .
H20A H 0.406999 0.550764 0.369557 0.073 Uiso 1 1 calc R U . . .
H20B H 0.444644 0.528274 0.321147 0.073 Uiso 1 1 calc R U . . .
H20C H 0.469869 0.659344 0.372351 0.073 Uiso 1 1 calc R U . . .
C21 C 0.51459(8) -0.00893(19) 0.42359(7) 0.0511(4) Uani 1 1 d . . . . .
H21A H 0.551059 -0.067518 0.452339 0.061 Uiso 1 1 calc R U . . .
H21B H 0.512382 -0.036790 0.382637 0.061 Uiso 1 1 calc R U . . .
H21C H 0.472076 -0.035726 0.429564 0.061 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0429(11) . ?
Mg1 N1 2.0430(11) . ?
Mg1 Mg1 2.8120(8) 2_655 ?
N1 C2 1.3322(17) . ?
N1 C6 1.4330(16) . ?
N2 C4 1.3236(16) . ?
N2 C14 1.4379(15) . ?
C1 C2 1.5103(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3978(18) . ?
C3 C4 1.4058(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.5122(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.399(2) . ?
C6 C11 1.400(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.496(3) . ?
C8 C9 1.362(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(2) . ?
C10 H10 0.9500 . ?
C11 C13 1.499(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(2) . ?
C14 C19 1.4020(19) . ?
C15 C16 1.3951(19) . ?
C15 C20 1.503(2) . ?
C16 C17 1.379(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.3992(19) . ?
C18 H18 0.9500 . ?
C19 C21 1.496(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 92.39(4) . . ?
N2 Mg1 Mg1 135.30(4) . 2_655 ?
N1 Mg1 Mg1 131.42(4) . 2_655 ?
C2 N1 C6 117.96(10) . . ?
C2 N1 Mg1 124.61(8) . . ?
C6 N1 Mg1 117.32(8) . . ?
C4 N2 C14 118.99(10) . . ?
C4 N2 Mg1 125.09(8) . . ?
C14 N2 Mg1 115.68(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.37(11) . . ?
N1 C2 C1 119.38(11) . . ?
C3 C2 C1 116.25(11) . . ?
C2 C3 C4 129.50(11) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
N2 C4 C3 124.03(11) . . ?
N2 C4 C5 120.21(11) . . ?
C3 C4 C5 115.75(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.08(14) . . ?
C7 C6 N1 120.18(13) . . ?
C11 C6 N1 118.68(13) . . ?
C8 C7 C6 118.08(17) . . ?
C8 C7 C12 120.62(17) . . ?
C6 C7 C12 121.30(14) . . ?
C9 C8 C7 121.42(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.35(16) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.76(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 118.26(17) . . ?
C10 C11 C13 121.30(17) . . ?
C6 C11 C13 120.44(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.08(12) . . ?
C15 C14 N2 120.48(11) . . ?
C19 C14 N2 118.32(12) . . ?
C14 C15 C16 118.72(13) . . ?
C14 C15 C20 121.03(12) . . ?
C16 C15 C20 120.24(14) . . ?
C17 C16 C15 120.91(15) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.93(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.15(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 118.17(14) . . ?
C18 C19 C21 120.79(13) . . ?
C14 C19 C21 121.03(12) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C6 N1 C2 C3 175.93(12) . . . . ?
Mg1 N1 C2 C3 -0.12(17) . . . . ?
C6 N1 C2 C1 -4.76(17) . . . . ?
Mg1 N1 C2 C1 179.19(9) . . . . ?
N1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -179.27(13) . . . . ?
C14 N2 C4 C3 -175.14(11) . . . . ?
Mg1 N2 C4 C3 -0.86(17) . . . . ?
C14 N2 C4 C5 5.67(18) . . . . ?
Mg1 N2 C4 C5 179.94(9) . . . . ?
C2 C3 C4 N2 0.5(2) . . . . ?
C2 C3 C4 C5 179.71(13) . . . . ?
C2 N1 C6 C7 91.71(15) . . . . ?
Mg1 N1 C6 C7 -91.95(13) . . . . ?
C2 N1 C6 C11 -91.07(15) . . . . ?
Mg1 N1 C6 C11 85.27(13) . . . . ?
C11 C6 C7 C8 2.6(2) . . . . ?
N1 C6 C7 C8 179.70(13) . . . . ?
C11 C6 C7 C12 -176.90(15) . . . . ?
N1 C6 C7 C12 0.3(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?
C12 C7 C8 C9 178.63(17) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C6 1.1(2) . . . . ?
C9 C10 C11 C13 -179.01(17) . . . . ?
C7 C6 C11 C10 -2.7(2) . . . . ?
N1 C6 C11 C10 -179.87(12) . . . . ?
C7 C6 C11 C13 177.40(15) . . . . ?
N1 C6 C11 C13 0.2(2) . . . . ?
C4 N2 C14 C15 -96.07(15) . . . . ?
Mg1 N2 C14 C15 89.12(13) . . . . ?
C4 N2 C14 C19 87.89(15) . . . . ?
Mg1 N2 C14 C19 -86.92(13) . . . . ?
C19 C14 C15 C16 -1.6(2) . . . . ?
N2 C14 C15 C16 -177.51(13) . . . . ?
C19 C14 C15 C20 178.77(15) . . . . ?
N2 C14 C15 C20 2.8(2) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
C20 C15 C16 C17 179.70(17) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 -1.4(2) . . . . ?
C17 C18 C19 C21 178.05(15) . . . . ?
C15 C14 C19 C18 2.2(2) . . . . ?
N2 C14 C19 C18 178.26(13) . . . . ?
C15 C14 C19 C21 -177.22(14) . . . . ?
N2 C14 C19 C21 -1.2(2) . . . . ?


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


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

data_3a''
_database_code_depnum_ccdc_archive 'CCDC 1914901'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C133 H97 Mg2 N4'
_chemical_formula_moiety         'C118 H82 Mg2 N4, 2.5(C6 H6)'
_chemical_formula_weight         1799.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.551(3)
_cell_length_b                   14.651(2)
_cell_length_c                   22.814(4)
_cell_angle_alpha                96.351(3)
_cell_angle_beta                 103.923(5)
_cell_angle_gamma                91.039(5)
_cell_volume                     4686.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2335
_cell_measurement_theta_min      18.40
_cell_measurement_theta_max      46.80
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1894.00
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.986

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            50351
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_theta_max         68.126
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16648
_reflns_number_gt                9849
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1586
_refine_ls_number_restraints     55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16648
_refine_ls_number_parameters     1272
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1044P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.56782(7) 0.37910(7) 0.75034(5) 0.0334(2) Uani 1 1 d . . . . .
Mg2 Mg 0.07941(7) 0.87351(7) 0.77763(4) 0.0326(2) Uani 1 1 d . . . . .
N1 N 0.64984(17) 0.31444(17) 0.81365(11) 0.0296(5) Uani 1 1 d . . . . .
N2 N 0.56343(17) 0.28700(17) 0.68004(11) 0.0300(5) Uani 1 1 d . . . . .
N3 N 0.03459(16) 0.92660(17) 0.84903(10) 0.0265(5) Uani 1 1 d . . . . .
N4 N -0.03294(16) 0.90478(17) 0.71669(11) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.7447(2) 0.1840(2) 0.84824(15) 0.0390(8) Uani 1 1 d . . . . .
H1A H 0.744318 0.215318 0.888417 0.047 Uiso 1 1 calc R U . . .
H1B H 0.809600 0.185251 0.842942 0.047 Uiso 1 1 calc R U . . .
H1C H 0.721171 0.120104 0.844890 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6819(2) 0.2323(2) 0.79971(14) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.6608(2) 0.1846(2) 0.74042(14) 0.0317(7) Uani 1 1 d . . . . .
H3 H 0.689343 0.127027 0.737412 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6052(2) 0.2073(2) 0.68547(14) 0.0310(7) Uani 1 1 d . . . . .
C5 C 0.5934(3) 0.1355(2) 0.63119(15) 0.0415(8) Uani 1 1 d . . . . .
H5A H 0.648510 0.139338 0.613835 0.050 Uiso 1 1 calc R U . . .
H5B H 0.535883 0.146130 0.600532 0.050 Uiso 1 1 calc R U . . .
H5C H 0.587971 0.074272 0.643920 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6705(2) 0.3585(2) 0.87550(13) 0.0302(6) Uani 1 1 d . . . . .
C7 C 0.5959(2) 0.3632(2) 0.90544(14) 0.0313(7) Uani 1 1 d . . . . .
C8 C 0.6130(3) 0.4131(2) 0.96271(15) 0.0415(8) Uani 1 1 d . . . . .
H8 H 0.563981 0.416640 0.983759 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6994(3) 0.4575(3) 0.98958(16) 0.0486(9) Uani 1 1 d . . . . .
H9 H 0.709448 0.491539 1.028686 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7712(3) 0.4526(2) 0.96000(16) 0.0445(8) Uani 1 1 d . . . . .
H10 H 0.830400 0.483866 0.979094 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7597(2) 0.4031(2) 0.90276(15) 0.0357(7) Uani 1 1 d . . . . .
C12 C 0.4997(2) 0.3133(2) 0.87635(16) 0.0384(7) Uani 1 1 d . . . . .
H12 H 0.485073 0.319613 0.831898 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5046(3) 0.2110(3) 0.8826(2) 0.0562(10) Uani 1 1 d . . . . .
H13A H 0.441771 0.180812 0.865189 0.067 Uiso 1 1 calc R U . . .
H13B H 0.525176 0.202381 0.925684 0.067 Uiso 1 1 calc R U . . .
H13C H 0.549905 0.184049 0.860851 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4178(3) 0.3522(3) 0.90037(19) 0.0484(9) Uani 1 1 d . . . . .
H14A H 0.424775 0.338660 0.942282 0.058 Uiso 1 1 calc R U . . .
H14B H 0.357788 0.324195 0.874839 0.058 Uiso 1 1 calc R U . . .
H14C H 0.418182 0.418959 0.899457 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8402(2) 0.4015(2) 0.87095(17) 0.0412(8) Uani 1 1 d . . . . .
H15 H 0.823223 0.352578 0.835428 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9332(3) 0.3774(4) 0.9115(2) 0.0761(14) Uani 1 1 d . . . . .
H16A H 0.956311 0.428279 0.943729 0.091 Uiso 1 1 calc R U . . .
H16B H 0.979952 0.366762 0.887207 0.091 Uiso 1 1 calc R U . . .
H16C H 0.923366 0.321652 0.929706 0.091 Uiso 1 1 calc R U . . .
C17 C 0.8504(3) 0.4919(3) 0.8464(3) 0.0696(13) Uani 1 1 d . . . . .
H17A H 0.902609 0.489544 0.826023 0.084 Uiso 1 1 calc R U . . .
H17B H 0.863952 0.541845 0.880016 0.084 Uiso 1 1 calc R U . . .
H17C H 0.791401 0.502903 0.817236 0.084 Uiso 1 1 calc R U . . .
C18 C 0.5101(2) 0.3104(2) 0.62202(14) 0.0342(7) Uani 1 1 d . . . . .
C19 C 0.4113(2) 0.3146(2) 0.61211(16) 0.0393(8) Uani 1 1 d . . . . .
C20 C 0.3617(3) 0.3481(3) 0.55920(18) 0.0514(10) Uani 1 1 d . . . . .
H20 H 0.294896 0.352114 0.551453 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4091(3) 0.3757(3) 0.51793(18) 0.0588(11) Uani 1 1 d . . . . .
H21 H 0.374285 0.397140 0.481659 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5058(3) 0.3723(3) 0.52871(17) 0.0517(10) Uani 1 1 d . . . . .
H22 H 0.537155 0.392828 0.500182 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5589(3) 0.3393(2) 0.58085(14) 0.0390(8) Uani 1 1 d . . . . .
C24 C 0.3592(2) 0.2859(2) 0.65845(18) 0.0474(9) Uani 1 1 d . . . . .
H24 H 0.393177 0.318900 0.698835 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3638(3) 0.1831(3) 0.6647(2) 0.0549(10) Uani 1 1 d . . . . .
H25A H 0.336278 0.147730 0.625089 0.066 Uiso 1 1 calc R U . . .
H25B H 0.328068 0.168070 0.693977 0.066 Uiso 1 1 calc R U . . .
H25C H 0.430063 0.167561 0.679070 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2567(3) 0.3129(3) 0.6475(2) 0.0656(12) Uani 1 1 d . . . . .
H26A H 0.219259 0.277828 0.609995 0.079 Uiso 1 1 calc R U . . .
H26B H 0.253440 0.378801 0.643534 0.079 Uiso 1 1 calc R U . . .
H26C H 0.231187 0.299573 0.681803 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6660(3) 0.3412(2) 0.59351(16) 0.0435(8) Uani 1 1 d . . . . .
H27 H 0.688995 0.301591 0.626550 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7031(4) 0.3029(4) 0.5388(2) 0.0794(14) Uani 1 1 d . . . . .
H28A H 0.689374 0.344944 0.507608 0.095 Uiso 1 1 calc R U . . .
H28B H 0.671913 0.242539 0.522095 0.095 Uiso 1 1 calc R U . . .
H28C H 0.771710 0.296592 0.551797 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7069(3) 0.4378(3) 0.6173(3) 0.0802(15) Uani 1 1 d . . . . .
H29A H 0.687032 0.458910 0.654464 0.096 Uiso 1 1 calc R U . . .
H29B H 0.683800 0.479109 0.586498 0.096 Uiso 1 1 calc R U . . .
H29C H 0.776213 0.437940 0.626351 0.096 Uiso 1 1 calc R U . . .
C31 C -0.0785(2) 1.0008(2) 0.90171(14) 0.0355(7) Uani 1 1 d . . . . .
H31A H -0.068763 1.067848 0.909286 0.043 Uiso 1 1 calc R U . . .
H31B H -0.040907 0.973151 0.936388 0.043 Uiso 1 1 calc R U . . .
H31C H -0.145826 0.984090 0.896345 0.043 Uiso 1 1 calc R U . . .
C32 C -0.04807(19) 0.9660(2) 0.84511(13) 0.0265(6) Uani 1 1 d . . . . .
C33 C -0.11232(19) 0.9766(2) 0.78951(13) 0.0276(6) Uani 1 1 d . . . . .
H33 H -0.167697 1.008019 0.792840 0.033 Uiso 1 1 calc R U . . .
C34 C -0.10630(18) 0.9474(2) 0.73010(13) 0.0262(6) Uani 1 1 d . . . . .
C35 C -0.1893(2) 0.9643(2) 0.67866(15) 0.0378(8) Uani 1 1 d . . . . .
H35A H -0.221759 0.905412 0.659464 0.045 Uiso 1 1 calc R U . . .
H35B H -0.166281 0.994782 0.648459 0.045 Uiso 1 1 calc R U . . .
H35C H -0.233571 1.003487 0.694723 0.045 Uiso 1 1 calc R U . . .
C36 C 0.09984(19) 0.9184(2) 0.90658(13) 0.0278(6) Uani 1 1 d . . . . .
C37 C 0.11247(19) 0.8302(2) 0.92597(13) 0.0298(6) Uani 1 1 d . . . . .
C38 C 0.1837(2) 0.8210(2) 0.97752(14) 0.0370(7) Uani 1 1 d . . . . .
H38 H 0.192840 0.762560 0.991797 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2415(2) 0.8955(2) 1.00831(14) 0.0391(8) Uani 1 1 d . . . . .
H39 H 0.290141 0.887753 1.043314 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2291(2) 0.9805(2) 0.98871(14) 0.0377(7) Uani 1 1 d . . . . .
H40 H 0.269396 1.031008 1.010556 0.045 Uiso 1 1 calc R U . . .
C41 C 0.1587(2) 0.9946(2) 0.93745(14) 0.0328(7) Uani 1 1 d . . . . .
C42 C 0.0513(2) 0.7470(2) 0.88915(15) 0.0351(7) Uani 1 1 d . . . . .
H42 H 0.048200 0.751930 0.845354 0.042 Uiso 1 1 calc R U . . .
C43 C -0.0506(2) 0.7480(3) 0.8959(2) 0.0554(10) Uani 1 1 d . . . . .
H43A H -0.051459 0.738630 0.937620 0.066 Uiso 1 1 calc R U . . .
H43B H -0.088930 0.698721 0.867484 0.066 Uiso 1 1 calc R U . . .
H43C H -0.076923 0.807464 0.886856 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0924(2) 0.6546(2) 0.90247(17) 0.0428(8) Uani 1 1 d . . . . .
H44A H 0.055833 0.605786 0.872682 0.051 Uiso 1 1 calc R U . . .
H44B H 0.089102 0.643197 0.943468 0.051 Uiso 1 1 calc R U . . .
H44C H 0.158611 0.655244 0.899850 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1516(2) 1.0895(2) 0.91614(15) 0.0377(7) Uani 1 1 d . . . . .
H45 H 0.097919 1.086355 0.879028 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1298(3) 1.1619(3) 0.96400(18) 0.0520(9) Uani 1 1 d . . . . .
H46A H 0.183129 1.169068 1.000053 0.062 Uiso 1 1 calc R U . . .
H46B H 0.072368 1.142183 0.975348 0.062 Uiso 1 1 calc R U . . .
H46C H 0.119965 1.220717 0.947282 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2415(3) 1.1185(3) 0.8985(2) 0.0535(10) Uani 1 1 d . . . . .
H47A H 0.251729 1.074450 0.865363 0.064 Uiso 1 1 calc R U . . .
H47B H 0.295772 1.119790 0.933764 0.064 Uiso 1 1 calc R U . . .
H47C H 0.234872 1.179846 0.885142 0.064 Uiso 1 1 calc R U . . .
C48 C -0.02717(18) 0.8771(2) 0.65542(13) 0.0278(6) Uani 1 1 d . . . . .
C49 C 0.0093(2) 0.9402(2) 0.62382(14) 0.0311(7) Uani 1 1 d . . . . .
C50 C 0.0332(2) 0.9064(2) 0.57058(15) 0.0398(8) Uani 1 1 d . . . . .
H50 H 0.058638 0.947660 0.548585 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0210(2) 0.8137(3) 0.54861(15) 0.0433(8) Uani 1 1 d . . . . .
H51 H 0.040520 0.791579 0.512984 0.052 Uiso 1 1 calc R U . . .
C52 C -0.0197(2) 0.7539(2) 0.57874(15) 0.0381(7) Uani 1 1 d . . . . .
H52 H -0.030330 0.690930 0.562598 0.046 Uiso 1 1 calc R U . . .
C53 C -0.0454(2) 0.7838(2) 0.63215(14) 0.0306(7) Uani 1 1 d . . . . .
C54 C 0.0241(2) 1.0421(2) 0.64820(15) 0.0338(7) Uani 1 1 d . . . . .
H54 H -0.011834 1.052953 0.680376 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0150(3) 1.1042(3) 0.60014(18) 0.0541(10) Uani 1 1 d . . . . .
H55A H 0.018234 1.095162 0.567506 0.065 Uiso 1 1 calc R U . . .
H55B H -0.005863 1.168475 0.618451 0.065 Uiso 1 1 calc R U . . .
H55C H -0.082862 1.089183 0.583366 0.065 Uiso 1 1 calc R U . . .
C56 C 0.1280(2) 1.0680(3) 0.6785(2) 0.0586(11) Uani 1 1 d . . . . .
H56A H 0.134412 1.132836 0.695619 0.070 Uiso 1 1 calc R U . . .
H56B H 0.165728 1.058267 0.648288 0.070 Uiso 1 1 calc R U . . .
H56C H 0.150635 1.029565 0.711116 0.070 Uiso 1 1 calc R U . . .
C57 C -0.0919(2) 0.7180(2) 0.66457(15) 0.0366(7) Uani 1 1 d . . . . .
H57 H -0.116213 0.755849 0.696367 0.044 Uiso 1 1 calc R U . . .
C58 C -0.1761(3) 0.6631(3) 0.6219(2) 0.0543(10) Uani 1 1 d . . . . .
H58A H -0.153921 0.622067 0.591699 0.065 Uiso 1 1 calc R U . . .
H58B H -0.220742 0.705242 0.601043 0.065 Uiso 1 1 calc R U . . .
H58C H -0.207838 0.626468 0.645299 0.065 Uiso 1 1 calc R U . . .
C59 C -0.0212(3) 0.6530(3) 0.6969(2) 0.0579(11) Uani 1 1 d . . . . .
H59A H 0.033353 0.688919 0.723632 0.069 Uiso 1 1 calc R U . . .
H59B H 0.000174 0.611567 0.666619 0.069 Uiso 1 1 calc R U . . .
H59C H -0.051916 0.616899 0.721124 0.069 Uiso 1 1 calc R U . . .
C61 C 0.5062(2) 0.5148(2) 0.74639(15) 0.0363(7) Uani 1 1 d . . . . .
C62 C 0.4486(2) 0.5196(2) 0.79156(15) 0.0347(7) Uani 1 1 d . . . . .
C63 C 0.5060(2) 0.5578(2) 0.85004(15) 0.0360(7) Uani 1 1 d . . . . .
C64 C 0.5983(2) 0.5837(2) 0.84235(15) 0.0368(7) Uani 1 1 d . . . . .
C65 C 0.5975(2) 0.5617(2) 0.77869(15) 0.0380(8) Uani 1 1 d . . . . .
C66 C 0.4616(2) 0.5408(2) 0.68696(15) 0.0379(7) Uani 1 1 d . . . . .
C67 C 0.3646(2) 0.5588(2) 0.67105(14) 0.0360(7) Uani 1 1 d . . . . .
C68 C 0.3078(2) 0.5569(2) 0.71364(15) 0.0354(7) Uani 1 1 d . . . . .
C69 C 0.3523(2) 0.5369(2) 0.77559(15) 0.0351(7) Uani 1 1 d . . . . .
C70 C 0.3112(2) 0.5922(2) 0.81753(15) 0.0343(7) Uani 1 1 d . . . . .
C71 C 0.3670(2) 0.6285(2) 0.87502(14) 0.0345(7) Uani 1 1 d . . . . .
C72 C 0.4660(2) 0.6109(2) 0.89122(15) 0.0351(7) Uani 1 1 d . . . . .
C73 C 0.5177(2) 0.6930(2) 0.92573(14) 0.0364(7) Uani 1 1 d . . . . .
C74 C 0.6061(2) 0.7181(2) 0.91817(15) 0.0398(8) Uani 1 1 d . . . . .
C75 C 0.6483(2) 0.6625(2) 0.87578(15) 0.0389(8) Uani 1 1 d . . . . .
C76 C 0.6981(2) 0.7223(3) 0.84695(17) 0.0430(8) Uani 1 1 d . . . . .
C77 C 0.6965(2) 0.7002(3) 0.78495(18) 0.0467(9) Uani 1 1 d . . . . .
C78 C 0.6459(2) 0.6196(2) 0.75051(16) 0.0406(8) Uani 1 1 d . . . . .
C79 C 0.6019(2) 0.6409(3) 0.68888(16) 0.0417(8) Uani 1 1 d . . . . .
C80 C 0.5127(2) 0.6022(2) 0.65883(15) 0.0383(8) Uani 1 1 d . . . . .
C81 C 0.3520(2) 0.6320(2) 0.63143(14) 0.0380(7) Uani 1 1 d . . . . .
C82 C 0.2864(2) 0.6981(2) 0.63557(14) 0.0372(7) Uani 1 1 d . . . . .
C83 C 0.2289(2) 0.6956(2) 0.67973(15) 0.0359(7) Uani 1 1 d . . . . .
C84 C 0.2407(2) 0.6248(2) 0.71821(15) 0.0346(7) Uani 1 1 d . . . . .
C85 C 0.24295(19) 0.6478(2) 0.78266(15) 0.0342(7) Uani 1 1 d . . . . .
C86 C 0.23213(19) 0.7371(2) 0.80511(15) 0.0338(7) Uani 1 1 d . . . . .
C87 C 0.2911(2) 0.7755(2) 0.86393(14) 0.0347(7) Uani 1 1 d . . . . .
C88 C 0.3557(2) 0.7217(2) 0.89854(14) 0.0350(7) Uani 1 1 d . . . . .
C89 C 0.4490(2) 0.7622(2) 0.93028(13) 0.0363(7) Uani 1 1 d . . . . .
C90 C 0.4717(2) 0.8538(2) 0.92703(14) 0.0385(8) Uani 1 1 d . . . . .
C91 C 0.5641(2) 0.8794(2) 0.91896(15) 0.0426(8) Uani 1 1 d . . . . .
C92 C 0.6291(2) 0.8129(3) 0.91446(16) 0.0437(8) Uani 1 1 d . . . . .
C93 C 0.6864(2) 0.8156(3) 0.87043(18) 0.0475(9) Uani 1 1 d . . . . .
C94 C 0.6739(2) 0.8850(3) 0.83241(18) 0.0493(9) Uani 1 1 d . . . . .
C95 C 0.6731(2) 0.8629(3) 0.76861(19) 0.0497(10) Uani 1 1 d . . . . .
C96 C 0.6840(2) 0.7731(3) 0.74560(19) 0.0474(9) Uani 1 1 d . . . . .
C97 C 0.6264(2) 0.7352(3) 0.68602(17) 0.0461(9) Uani 1 1 d . . . . .
C98 C 0.5603(2) 0.7897(3) 0.65194(17) 0.0446(9) Uani 1 1 d . . . . .
C99 C 0.4671(3) 0.7492(3) 0.62013(15) 0.0422(8) Uani 1 1 d . . . . .
C100 C 0.4444(2) 0.6579(2) 0.62338(14) 0.0386(8) Uani 1 1 d . . . . .
C101 C 0.3991(3) 0.8184(3) 0.62448(15) 0.0417(8) Uani 1 1 d . . . . .
C102 C 0.3104(2) 0.7931(2) 0.63198(14) 0.0376(8) Uani 1 1 d . . . . .
C103 C 0.2684(2) 0.8482(2) 0.67467(15) 0.0367(7) Uani 1 1 d . . . . .
C104 C 0.2174(2) 0.7874(2) 0.70285(15) 0.0359(7) Uani 1 1 d . . . . .
C105 C 0.21208(19) 0.8112(2) 0.76544(15) 0.0353(7) Uani 1 1 d . . . . .
C106 C 0.2707(2) 0.8912(2) 0.80010(14) 0.0340(7) Uani 1 1 d . . . . .
C107 C 0.3140(2) 0.8699(2) 0.86077(14) 0.0348(7) Uani 1 1 d . . . . .
C108 C 0.4033(2) 0.9098(2) 0.89163(15) 0.0390(8) Uani 1 1 d . . . . .
C109 C 0.4524(3) 0.9701(2) 0.86296(17) 0.0435(8) Uani 1 1 d . . . . .
C110 C 0.5513(2) 0.9521(2) 0.87928(17) 0.0449(8) Uani 1 1 d . . . . .
C111 C 0.6066(3) 0.9537(2) 0.83710(19) 0.0514(10) Uani 1 1 d . . . . .
C112 C 0.5629(3) 0.9741(2) 0.77534(19) 0.0486(9) Uani 1 1 d . . . . .
C113 C 0.6053(3) 0.9189(3) 0.7336(2) 0.0503(10) Uani 1 1 d . . . . .
C114 C 0.5494(3) 0.8822(3) 0.67622(18) 0.0468(9) Uani 1 1 d . . . . .
C115 C 0.4497(3) 0.9011(3) 0.65945(17) 0.0465(9) Uani 1 1 d . . . . .
C116 C 0.4090(2) 0.9537(2) 0.69991(17) 0.0419(8) Uani 1 1 d . . . . .
C117 C 0.3171(2) 0.9272(2) 0.70749(15) 0.0370(7) Uani 1 1 d . . . . .
C118 C 0.3186(2) 0.9495(2) 0.77215(16) 0.0376(8) Uani 1 1 d . . . . .
C119 C 0.4097(3) 0.9892(2) 0.80339(17) 0.0414(8) Uani 1 1 d . . . . .
C120 C 0.4670(3) 0.9917(2) 0.75933(18) 0.0453(9) Uani 1 1 d . . . . .
C121 C 0.6687(3) 0.8706(3) 0.52874(17) 0.0477(9) Uani 1 1 d . . . . .
H121 H 0.645557 0.821489 0.545945 0.057 Uiso 1 1 calc R U . . .
C122 C 0.7546(3) 0.8659(3) 0.51433(17) 0.0489(9) Uani 1 1 d . . . . .
H122 H 0.791058 0.813276 0.521325 0.059 Uiso 1 1 calc R U . . .
C123 C 0.7881(3) 0.9374(3) 0.48966(18) 0.0529(10) Uani 1 1 d . . . . .
H123 H 0.848095 0.934198 0.480086 0.063 Uiso 1 1 calc R U . . .
C124 C 0.7357(3) 1.0131(3) 0.47885(19) 0.0567(10) Uani 1 1 d . . . . .
H124 H 0.758777 1.061885 0.461351 0.068 Uiso 1 1 calc R U . . .
C125 C 0.6495(3) 1.0181(3) 0.4934(2) 0.0572(10) Uani 1 1 d . . . . .
H125 H 0.613106 1.070745 0.486412 0.069 Uiso 1 1 calc R U . . .
C126 C 0.6160(3) 0.9464(3) 0.51829(19) 0.0546(10) Uani 1 1 d . . . . .
H126 H 0.556254 0.949691 0.528178 0.065 Uiso 1 1 calc R U . . .
C131 C 0.0457(6) 0.2515(6) 0.7861(4) 0.149(4) Uani 1 1 d D . . . .
H131 H 0.071376 0.206029 0.811288 0.178 Uiso 1 1 calc R U . . .
C132 C 0.1029(5) 0.3266(7) 0.7828(4) 0.158(4) Uani 1 1 d D . . . .
H132 H 0.167497 0.330986 0.804837 0.189 Uiso 1 1 calc R U . . .
C133 C 0.0669(5) 0.3951(6) 0.7478(4) 0.137(3) Uani 1 1 d D . . . .
H133 H 0.104185 0.448091 0.745913 0.164 Uiso 1 1 calc R U . . .
C134 C -0.0262(5) 0.3817(5) 0.7161(4) 0.126(2) Uani 1 1 d D . . . .
H134 H -0.052605 0.427056 0.691091 0.151 Uiso 1 1 calc R U . . .
C135 C -0.0836(5) 0.3075(5) 0.7181(4) 0.125(2) Uani 1 1 d D . . . .
H135 H -0.147483 0.302264 0.694896 0.150 Uiso 1 1 calc R U . . .
C136 C -0.0478(6) 0.2413(5) 0.7536(3) 0.124(2) Uani 1 1 d D . . . .
H136 H -0.086361 0.189453 0.756021 0.149 Uiso 1 1 calc R U . . .
C141 C 0.0649(7) 0.4856(7) 0.5532(3) 0.134(3) Uani 1 1 d D . . . .
H141 H 0.109966 0.476740 0.589616 0.161 Uiso 1 1 calc R U . . .
C142 C 0.0883(5) 0.5389(6) 0.5126(5) 0.125(3) Uani 1 1 d D . . . .
H142 H 0.150789 0.565780 0.521389 0.150 Uiso 1 1 calc R U . . .
C143 C 0.0256(8) 0.5550(5) 0.4599(4) 0.131(3) Uani 1 1 d D . . . .
H143 H 0.043646 0.593058 0.433018 0.158 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 1.966(3) . ?
Mg1 N1 1.981(2) . ?
Mg1 C61 2.199(3) . ?
Mg1 C65 2.683(4) . ?
Mg2 N4 1.972(2) . ?
Mg2 N3 1.983(3) . ?
Mg2 C105 2.214(3) . ?
Mg2 C106 2.709(3) . ?
Mg2 C48 2.852(3) . ?
N1 C2 1.331(4) . ?
N1 C6 1.444(4) . ?
N2 C4 1.331(4) . ?
N2 C18 1.445(4) . ?
N3 C32 1.331(4) . ?
N3 C36 1.442(4) . ?
N4 C34 1.328(4) . ?
N4 C48 1.435(4) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.413(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.507(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.411(5) . ?
C6 C7 1.414(4) . ?
C7 C8 1.389(5) . ?
C7 C12 1.530(5) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.519(5) . ?
C12 C13 1.521(5) . ?
C12 C14 1.522(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.513(5) . ?
C15 C16 1.515(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.402(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.394(5) . ?
C19 C24 1.530(5) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(5) . ?
C24 C26 1.520(5) . ?
C24 C25 1.530(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.515(6) . ?
C27 C28 1.531(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.504(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.409(4) . ?
C33 C34 1.399(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.406(4) . ?
C36 C37 1.413(4) . ?
C37 C38 1.389(4) . ?
C37 C42 1.536(4) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C45 1.520(5) . ?
C42 C44 1.521(5) . ?
C42 C43 1.528(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.525(5) . ?
C45 C46 1.529(5) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.404(4) . ?
C48 C53 1.406(4) . ?
C49 C50 1.385(4) . ?
C49 C54 1.528(5) . ?
C50 C51 1.387(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C57 1.520(4) . ?
C54 C55 1.515(5) . ?
C54 C56 1.525(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.522(5) . ?
C57 C59 1.528(5) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C66 1.450(5) . ?
C61 C65 1.471(5) . ?
C61 C62 1.473(5) . ?
C62 C69 1.396(4) . ?
C62 C63 1.439(5) . ?
C63 C72 1.394(5) . ?
C63 C64 1.445(5) . ?
C64 C75 1.398(5) . ?
C64 C65 1.450(5) . ?
C65 C78 1.396(5) . ?
C66 C67 1.408(5) . ?
C66 C80 1.451(5) . ?
C67 C68 1.421(5) . ?
C67 C81 1.464(5) . ?
C68 C84 1.419(5) . ?
C68 C69 1.470(5) . ?
C69 C70 1.432(5) . ?
C70 C71 1.407(5) . ?
C70 C85 1.440(4) . ?
C71 C72 1.434(4) . ?
C71 C88 1.438(5) . ?
C72 C73 1.451(5) . ?
C73 C74 1.388(5) . ?
C73 C89 1.450(4) . ?
C74 C92 1.438(5) . ?
C74 C75 1.451(5) . ?
C75 C76 1.435(5) . ?
C76 C77 1.410(5) . ?
C76 C93 1.441(5) . ?
C77 C78 1.427(5) . ?
C77 C96 1.457(5) . ?
C78 C79 1.468(5) . ?
C79 C80 1.391(5) . ?
C79 C97 1.433(5) . ?
C80 C100 1.449(4) . ?
C81 C82 1.383(5) . ?
C81 C100 1.450(5) . ?
C82 C102 1.445(5) . ?
C82 C83 1.459(5) . ?
C83 C104 1.417(5) . ?
C83 C84 1.419(5) . ?
C84 C85 1.464(5) . ?
C85 C86 1.378(5) . ?
C86 C87 1.454(5) . ?
C86 C105 1.479(4) . ?
C87 C88 1.392(4) . ?
C87 C107 1.430(5) . ?
C88 C89 1.456(5) . ?
C89 C90 1.391(5) . ?
C90 C91 1.448(5) . ?
C90 C108 1.451(5) . ?
C91 C92 1.383(5) . ?
C91 C110 1.459(5) . ?
C92 C93 1.455(5) . ?
C93 C94 1.395(5) . ?
C94 C111 1.431(6) . ?
C94 C95 1.453(6) . ?
C95 C96 1.388(6) . ?
C95 C113 1.442(5) . ?
C96 C97 1.458(6) . ?
C97 C98 1.404(5) . ?
C98 C114 1.434(5) . ?
C98 C99 1.455(5) . ?
C99 C100 1.386(5) . ?
C99 C101 1.442(5) . ?
C101 C102 1.391(5) . ?
C101 C115 1.456(6) . ?
C102 C103 1.451(5) . ?
C103 C117 1.387(5) . ?
C103 C104 1.446(5) . ?
C104 C105 1.453(5) . ?
C105 C106 1.470(5) . ?
C106 C118 1.390(5) . ?
C106 C107 1.447(4) . ?
C107 C108 1.402(5) . ?
C108 C109 1.431(5) . ?
C109 C119 1.413(5) . ?
C109 C110 1.434(5) . ?
C110 C111 1.397(6) . ?
C111 C112 1.465(6) . ?
C112 C120 1.391(5) . ?
C112 C113 1.439(6) . ?
C113 C114 1.408(6) . ?
C114 C115 1.448(5) . ?
C115 C116 1.385(5) . ?
C116 C117 1.442(5) . ?
C116 C120 1.458(5) . ?
C117 C118 1.470(5) . ?
C118 C119 1.425(5) . ?
C119 C120 1.455(5) . ?
C121 C122 1.368(5) . ?
C121 C126 1.371(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.378(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.368(6) . ?
C123 H123 0.9500 . ?
C124 C125 1.373(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.382(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.380(5) . ?
C131 C132 1.388(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.385(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.372(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.370(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.364(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.374(5) . ?
C141 C143 1.386(3) 2_566 ?
C141 H141 0.9500 . ?
C142 C143 1.369(5) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?

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
N2 Mg1 N1 98.21(11) . . ?
N2 Mg1 C61 125.49(12) . . ?
N1 Mg1 C61 136.01(12) . . ?
N2 Mg1 C65 137.88(11) . . ?
N1 Mg1 C65 110.15(11) . . ?
C61 Mg1 C65 33.22(11) . . ?
N4 Mg2 N3 95.19(10) . . ?
N4 Mg2 C105 130.23(12) . . ?
N3 Mg2 C105 134.39(11) . . ?
N4 Mg2 C106 138.70(11) . . ?
N3 Mg2 C106 110.90(10) . . ?
C105 Mg2 C106 32.82(11) . . ?
N4 Mg2 C48 27.64(9) . . ?
N3 Mg2 C48 122.83(9) . . ?
C105 Mg2 C48 102.64(11) . . ?
C106 Mg2 C48 117.71(9) . . ?
C2 N1 C6 121.7(2) . . ?
C2 N1 Mg1 121.0(2) . . ?
C6 N1 Mg1 117.27(18) . . ?
C4 N2 C18 121.9(3) . . ?
C4 N2 Mg1 122.3(2) . . ?
C18 N2 Mg1 115.75(19) . . ?
C32 N3 C36 122.3(2) . . ?
C32 N3 Mg2 123.90(19) . . ?
C36 N3 Mg2 113.81(17) . . ?
C34 N4 C48 122.9(2) . . ?
C34 N4 Mg2 124.3(2) . . ?
C48 N4 Mg2 112.75(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.0(3) . . ?
N1 C2 C1 120.5(3) . . ?
C3 C2 C1 115.5(3) . . ?
C4 C3 C2 131.2(3) . . ?
C4 C3 H3 114.4 . . ?
C2 C3 H3 114.4 . . ?
N2 C4 C3 123.1(3) . . ?
N2 C4 C5 120.5(3) . . ?
C3 C4 C5 116.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.2(3) . . ?
C11 C6 N1 120.6(3) . . ?
C7 C6 N1 117.8(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C12 120.8(3) . . ?
C6 C7 C12 121.2(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 117.5(3) . . ?
C10 C11 C15 120.1(3) . . ?
C6 C11 C15 122.4(3) . . ?
C13 C12 C14 109.7(3) . . ?
C13 C12 C7 110.8(3) . . ?
C14 C12 C7 114.5(3) . . ?
C13 C12 H12 107.2 . . ?
C14 C12 H12 107.2 . . ?
C7 C12 H12 107.2 . . ?
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 . . ?
C17 C15 C16 111.1(4) . . ?
C17 C15 C11 110.6(3) . . ?
C16 C15 C11 112.5(3) . . ?
C17 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C11 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 122.0(3) . . ?
C23 C18 N2 119.2(3) . . ?
C19 C18 N2 118.3(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 120.6(3) . . ?
C18 C19 C24 121.5(3) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 117.7(3) . . ?
C22 C23 C27 120.1(3) . . ?
C18 C23 C27 122.1(3) . . ?
C26 C24 C19 114.7(3) . . ?
C26 C24 C25 109.2(3) . . ?
C19 C24 C25 112.7(3) . . ?
C26 C24 H24 106.6 . . ?
C19 C24 H24 106.6 . . ?
C25 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 110.2(3) . . ?
C23 C27 C28 113.7(3) . . ?
C29 C27 C28 110.8(4) . . ?
C23 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
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 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 123.5(3) . . ?
N3 C32 C31 120.4(2) . . ?
C33 C32 C31 116.0(2) . . ?
C34 C33 C32 129.3(2) . . ?
C34 C33 H33 115.3 . . ?
C32 C33 H33 115.3 . . ?
N4 C34 C33 123.7(3) . . ?
N4 C34 C35 118.6(3) . . ?
C33 C34 C35 117.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 121.4(3) . . ?
C41 C36 N3 119.6(3) . . ?
C37 C36 N3 118.3(3) . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 C42 121.7(3) . . ?
C36 C37 C42 120.3(3) . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 117.6(3) . . ?
C40 C41 C45 119.1(3) . . ?
C36 C41 C45 123.2(3) . . ?
C44 C42 C43 109.8(3) . . ?
C44 C42 C37 114.1(3) . . ?
C43 C42 C37 112.4(3) . . ?
C44 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C37 C42 H42 106.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 C47 111.4(3) . . ?
C41 C45 C46 111.8(3) . . ?
C47 C45 C46 110.2(3) . . ?
C41 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 121.7(3) . . ?
C49 C48 N4 119.2(3) . . ?
C53 C48 N4 118.5(3) . . ?
C49 C48 Mg2 114.1(2) . . ?
C53 C48 Mg2 104.26(18) . . ?
N4 C48 Mg2 39.62(11) . . ?
C50 C49 C48 117.6(3) . . ?
C50 C49 C54 121.3(3) . . ?
C48 C49 C54 121.0(3) . . ?
C49 C50 C51 121.6(3) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C48 118.0(3) . . ?
C52 C53 C57 121.1(3) . . ?
C48 C53 C57 120.9(3) . . ?
C55 C54 C56 110.9(3) . . ?
C55 C54 C49 112.8(3) . . ?
C56 C54 C49 111.6(3) . . ?
C55 C54 H54 107.0 . . ?
C56 C54 H54 107.0 . . ?
C49 C54 H54 107.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C58 112.2(3) . . ?
C53 C57 C59 111.9(3) . . ?
C58 C57 C59 110.0(3) . . ?
C53 C57 H57 107.5 . . ?
C58 C57 H57 107.5 . . ?
C59 C57 H57 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C66 C61 C65 117.3(3) . . ?
C66 C61 C62 116.9(3) . . ?
C65 C61 C62 105.0(3) . . ?
C66 C61 Mg1 117.7(2) . . ?
C65 C61 Mg1 91.80(18) . . ?
C62 C61 Mg1 104.4(2) . . ?
C69 C62 C63 119.7(3) . . ?
C69 C62 C61 121.3(3) . . ?
C63 C62 C61 109.6(3) . . ?
C72 C63 C62 120.6(3) . . ?
C72 C63 C64 120.4(3) . . ?
C62 C63 C64 107.9(3) . . ?
C75 C64 C63 120.4(3) . . ?
C75 C64 C65 120.1(3) . . ?
C63 C64 C65 108.0(3) . . ?
C78 C65 C64 120.1(3) . . ?
C78 C65 C61 121.6(3) . . ?
C64 C65 C61 109.1(3) . . ?
C78 C65 Mg1 126.1(2) . . ?
C64 C65 Mg1 107.9(2) . . ?
C61 C65 Mg1 54.98(16) . . ?
C67 C66 C61 121.2(3) . . ?
C67 C66 C80 108.8(3) . . ?
C61 C66 C80 119.6(3) . . ?
C66 C67 C68 121.3(3) . . ?
C66 C67 C81 108.2(3) . . ?
C68 C67 C81 118.6(3) . . ?
C84 C68 C67 120.9(3) . . ?
C84 C68 C69 107.5(3) . . ?
C67 C68 C69 118.8(3) . . ?
C62 C69 C70 119.9(3) . . ?
C62 C69 C68 120.0(3) . . ?
C70 C69 C68 108.7(3) . . ?
C71 C70 C69 120.4(3) . . ?
C71 C70 C85 120.3(3) . . ?
C69 C70 C85 107.3(3) . . ?
C70 C71 C72 119.6(3) . . ?
C70 C71 C88 119.5(3) . . ?
C72 C71 C88 108.0(3) . . ?
C63 C72 C71 119.8(3) . . ?
C63 C72 C73 119.2(3) . . ?
C71 C72 C73 108.8(3) . . ?
C74 C73 C89 120.0(3) . . ?
C74 C73 C72 120.5(3) . . ?
C89 C73 C72 107.3(3) . . ?
C73 C74 C92 119.8(3) . . ?
C73 C74 C75 120.4(3) . . ?
C92 C74 C75 107.4(3) . . ?
C64 C75 C76 120.0(3) . . ?
C64 C75 C74 119.1(3) . . ?
C76 C75 C74 108.7(3) . . ?
C77 C76 C75 119.3(3) . . ?
C77 C76 C93 120.1(3) . . ?
C75 C76 C93 107.8(3) . . ?
C76 C77 C78 121.1(3) . . ?
C76 C77 C96 119.0(4) . . ?
C78 C77 C96 107.6(3) . . ?
C65 C78 C77 119.5(3) . . ?
C65 C78 C79 119.7(3) . . ?
C77 C78 C79 108.7(3) . . ?
C80 C79 C97 121.0(3) . . ?
C80 C79 C78 119.6(3) . . ?
C97 C79 C78 107.6(3) . . ?
C79 C80 C100 119.2(3) . . ?
C79 C80 C66 121.6(3) . . ?
C100 C80 C66 108.0(3) . . ?
C82 C81 C100 120.1(3) . . ?
C82 C81 C67 120.6(3) . . ?
C100 C81 C67 107.7(3) . . ?
C81 C82 C102 119.8(3) . . ?
C81 C82 C83 120.2(3) . . ?
C102 C82 C83 108.2(3) . . ?
C104 C83 C84 120.7(3) . . ?
C104 C83 C82 108.1(3) . . ?
C84 C83 C82 119.4(3) . . ?
C83 C84 C68 120.2(3) . . ?
C83 C84 C85 119.3(3) . . ?
C68 C84 C85 107.9(3) . . ?
C86 C85 C70 120.3(3) . . ?
C86 C85 C84 120.0(3) . . ?
C70 C85 C84 108.5(3) . . ?
C85 C86 C87 119.6(3) . . ?
C85 C86 C105 122.2(3) . . ?
C87 C86 C105 108.7(3) . . ?
C88 C87 C107 121.0(3) . . ?
C88 C87 C86 120.4(3) . . ?
C107 C87 C86 108.2(3) . . ?
C87 C88 C71 119.8(3) . . ?
C87 C88 C89 118.9(3) . . ?
C71 C88 C89 108.2(3) . . ?
C90 C89 C73 120.0(3) . . ?
C90 C89 C88 120.2(3) . . ?
C73 C89 C88 107.7(3) . . ?
C89 C90 C91 119.6(3) . . ?
C89 C90 C108 120.5(3) . . ?
C91 C90 C108 107.4(3) . . ?
C92 C91 C90 120.0(3) . . ?
C92 C91 C110 120.6(3) . . ?
C90 C91 C110 107.5(3) . . ?
C91 C92 C74 120.6(3) . . ?
C91 C92 C93 120.1(3) . . ?
C74 C92 C93 108.1(3) . . ?
C94 C93 C76 120.6(4) . . ?
C94 C93 C92 119.3(3) . . ?
C76 C93 C92 108.0(3) . . ?
C93 C94 C111 120.5(4) . . ?
C93 C94 C95 119.6(4) . . ?
C111 C94 C95 108.3(3) . . ?
C96 C95 C113 120.2(4) . . ?
C96 C95 C94 120.1(4) . . ?
C113 C95 C94 108.3(3) . . ?
C95 C96 C77 120.6(4) . . ?
C95 C96 C97 119.9(3) . . ?
C77 C96 C97 108.0(3) . . ?
C98 C97 C79 119.9(3) . . ?
C98 C97 C96 120.0(4) . . ?
C79 C97 C96 108.0(3) . . ?
C97 C98 C114 119.6(4) . . ?
C97 C98 C99 119.2(3) . . ?
C114 C98 C99 108.5(3) . . ?
C100 C99 C101 120.2(3) . . ?
C100 C99 C98 120.2(3) . . ?
C101 C99 C98 107.5(3) . . ?
C99 C100 C80 120.4(3) . . ?
C99 C100 C81 119.8(3) . . ?
C80 C100 C81 107.2(3) . . ?
C102 C101 C99 119.7(3) . . ?
C102 C101 C115 119.7(3) . . ?
C99 C101 C115 108.2(3) . . ?
C101 C102 C82 120.3(3) . . ?
C101 C102 C103 120.4(3) . . ?
C82 C102 C103 106.8(3) . . ?
C117 C103 C104 121.0(3) . . ?
C117 C103 C102 119.3(3) . . ?
C104 C103 C102 108.5(3) . . ?
C83 C104 C103 108.3(3) . . ?
C83 C104 C105 121.4(3) . . ?
C103 C104 C105 120.0(3) . . ?
C104 C105 C106 117.1(3) . . ?
C104 C105 C86 116.0(3) . . ?
C106 C105 C86 105.0(3) . . ?
C104 C105 Mg2 115.65(19) . . ?
C106 C105 Mg2 92.43(18) . . ?
C86 C105 Mg2 107.83(19) . . ?
C118 C106 C107 120.0(3) . . ?
C118 C106 C105 121.5(3) . . ?
C107 C106 C105 109.3(3) . . ?
C118 C106 Mg2 123.8(2) . . ?
C107 C106 Mg2 110.4(2) . . ?
C105 C106 Mg2 54.75(14) . . ?
C108 C107 C87 120.5(3) . . ?
C108 C107 C106 119.7(3) . . ?
C87 C107 C106 108.3(3) . . ?
C107 C108 C109 120.3(3) . . ?
C107 C108 C90 118.8(3) . . ?
C109 C108 C90 108.8(3) . . ?
C119 C109 C108 119.2(3) . . ?
C119 C109 C110 119.9(3) . . ?
C108 C109 C110 108.1(3) . . ?
C111 C110 C109 120.9(3) . . ?
C111 C110 C91 118.7(3) . . ?
C109 C110 C91 108.3(3) . . ?
C110 C111 C94 120.8(4) . . ?
C110 C111 C112 119.5(3) . . ?
C94 C111 C112 107.4(4) . . ?
C120 C112 C113 120.5(4) . . ?
C120 C112 C111 119.8(3) . . ?
C113 C112 C111 108.4(3) . . ?
C114 C113 C112 119.8(3) . . ?
C114 C113 C95 120.0(4) . . ?
C112 C113 C95 107.6(4) . . ?
C113 C114 C98 120.3(3) . . ?
C113 C114 C115 119.6(3) . . ?
C98 C114 C115 108.2(3) . . ?
C116 C115 C114 120.4(4) . . ?
C116 C115 C101 119.6(3) . . ?
C114 C115 C101 107.6(3) . . ?
C115 C116 C117 120.5(3) . . ?
C115 C116 C120 120.0(3) . . ?
C117 C116 C120 107.8(3) . . ?
C103 C117 C116 120.4(3) . . ?
C103 C117 C118 120.1(3) . . ?
C116 C117 C118 107.5(3) . . ?
C106 C118 C119 120.2(3) . . ?
C106 C118 C117 119.7(3) . . ?
C119 C118 C117 108.6(3) . . ?
C109 C119 C118 120.6(3) . . ?
C109 C119 C120 119.5(3) . . ?
C118 C119 C120 108.0(3) . . ?
C112 C120 C119 120.4(3) . . ?
C112 C120 C116 119.7(3) . . ?
C119 C120 C116 108.1(3) . . ?
C122 C121 C126 119.8(4) . . ?
C122 C121 H121 120.1 . . ?
C126 C121 H121 120.1 . . ?
C121 C122 C123 120.0(4) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C124 C123 C122 120.5(4) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.7(4) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C124 C125 C126 119.8(4) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.2(4) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C136 C131 C132 121.4(7) . . ?
C136 C131 H131 119.3 . . ?
C132 C131 H131 119.3 . . ?
C133 C132 C131 120.7(7) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C134 C133 C132 115.8(7) . . ?
C134 C133 H133 122.1 . . ?
C132 C133 H133 122.1 . . ?
C135 C134 C133 124.5(7) . . ?
C135 C134 H134 117.7 . . ?
C133 C134 H134 117.7 . . ?
C136 C135 C134 119.2(7) . . ?
C136 C135 H135 120.4 . . ?
C134 C135 H135 120.4 . . ?
C135 C136 C131 118.4(7) . . ?
C135 C136 H136 120.8 . . ?
C131 C136 H136 120.8 . . ?
C142 C141 C143 118.9(7) . 2_566 ?
C142 C141 H141 120.6 . . ?
C143 C141 H141 120.6 2_566 . ?
C143 C142 C141 122.9(6) . . ?
C143 C142 H142 118.6 . . ?
C141 C142 H142 118.6 . . ?
C142 C143 C141 118.2(6) . 2_566 ?
C142 C143 H143 120.9 . . ?
C141 C143 H143 120.9 2_566 . ?

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
C6 N1 C2 C3 177.4(3) . . . . ?
Mg1 N1 C2 C3 -0.4(4) . . . . ?
C6 N1 C2 C1 -2.6(4) . . . . ?
Mg1 N1 C2 C1 179.6(2) . . . . ?
N1 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 179.3(3) . . . . ?
C18 N2 C4 C3 176.9(3) . . . . ?
Mg1 N2 C4 C3 -4.4(4) . . . . ?
C18 N2 C4 C5 -3.7(5) . . . . ?
Mg1 N2 C4 C5 175.0(2) . . . . ?
C2 C3 C4 N2 3.5(5) . . . . ?
C2 C3 C4 C5 -175.9(3) . . . . ?
C2 N1 C6 C11 78.2(4) . . . . ?
Mg1 N1 C6 C11 -104.0(3) . . . . ?
C2 N1 C6 C7 -107.8(3) . . . . ?
Mg1 N1 C6 C7 70.0(3) . . . . ?
C11 C6 C7 C8 0.0(4) . . . . ?
N1 C6 C7 C8 -174.0(3) . . . . ?
C11 C6 C7 C12 -178.8(3) . . . . ?
N1 C6 C7 C12 7.2(4) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C12 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C6 0.8(5) . . . . ?
C9 C10 C11 C15 178.5(3) . . . . ?
C7 C6 C11 C10 -0.6(4) . . . . ?
N1 C6 C11 C10 173.2(3) . . . . ?
C7 C6 C11 C15 -178.3(3) . . . . ?
N1 C6 C11 C15 -4.5(4) . . . . ?
C8 C7 C12 C13 -101.2(4) . . . . ?
C6 C7 C12 C13 77.6(4) . . . . ?
C8 C7 C12 C14 23.6(4) . . . . ?
C6 C7 C12 C14 -157.7(3) . . . . ?
C10 C11 C15 C17 -74.7(4) . . . . ?
C6 C11 C15 C17 102.9(4) . . . . ?
C10 C11 C15 C16 50.1(5) . . . . ?
C6 C11 C15 C16 -132.2(4) . . . . ?
C4 N2 C18 C23 -77.5(4) . . . . ?
Mg1 N2 C18 C23 103.8(3) . . . . ?
C4 N2 C18 C19 110.5(3) . . . . ?
Mg1 N2 C18 C19 -68.2(3) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
N2 C18 C19 C20 172.2(3) . . . . ?
C23 C18 C19 C24 -177.9(3) . . . . ?
N2 C18 C19 C24 -6.1(4) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C24 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C27 -176.6(3) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
N2 C18 C23 C22 -172.1(3) . . . . ?
C19 C18 C23 C27 175.6(3) . . . . ?
N2 C18 C23 C27 3.9(5) . . . . ?
C20 C19 C24 C26 -10.4(5) . . . . ?
C18 C19 C24 C26 167.9(3) . . . . ?
C20 C19 C24 C25 115.4(4) . . . . ?
C18 C19 C24 C25 -66.3(4) . . . . ?
C22 C23 C27 C29 77.0(4) . . . . ?
C18 C23 C27 C29 -99.0(4) . . . . ?
C22 C23 C27 C28 -48.1(5) . . . . ?
C18 C23 C27 C28 136.0(4) . . . . ?
C36 N3 C32 C33 178.7(3) . . . . ?
Mg2 N3 C32 C33 -1.6(4) . . . . ?
C36 N3 C32 C31 -2.4(4) . . . . ?
Mg2 N3 C32 C31 177.3(2) . . . . ?
N3 C32 C33 C34 2.4(5) . . . . ?
C31 C32 C33 C34 -176.5(3) . . . . ?
C48 N4 C34 C33 -178.7(3) . . . . ?
Mg2 N4 C34 C33 0.8(4) . . . . ?
C48 N4 C34 C35 2.5(4) . . . . ?
Mg2 N4 C34 C35 -178.0(2) . . . . ?
C32 C33 C34 N4 -2.0(5) . . . . ?
C32 C33 C34 C35 176.9(3) . . . . ?
C32 N3 C36 C41 -79.5(4) . . . . ?
Mg2 N3 C36 C41 100.8(3) . . . . ?
C32 N3 C36 C37 109.6(3) . . . . ?
Mg2 N3 C36 C37 -70.1(3) . . . . ?
C41 C36 C37 C38 1.4(4) . . . . ?
N3 C36 C37 C38 172.2(3) . . . . ?
C41 C36 C37 C42 -176.2(3) . . . . ?
N3 C36 C37 C42 -5.4(4) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C42 C37 C38 C39 176.5(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C40 C41 C36 0.5(5) . . . . ?
C39 C40 C41 C45 -177.0(3) . . . . ?
C37 C36 C41 C40 -1.2(4) . . . . ?
N3 C36 C41 C40 -171.8(3) . . . . ?
C37 C36 C41 C45 176.3(3) . . . . ?
N3 C36 C41 C45 5.7(4) . . . . ?
C38 C37 C42 C44 -16.5(4) . . . . ?
C36 C37 C42 C44 161.0(3) . . . . ?
C38 C37 C42 C43 109.5(3) . . . . ?
C36 C37 C42 C43 -73.0(4) . . . . ?
C40 C41 C45 C47 61.6(4) . . . . ?
C36 C41 C45 C47 -115.8(3) . . . . ?
C40 C41 C45 C46 -62.2(4) . . . . ?
C36 C41 C45 C46 120.4(3) . . . . ?
C34 N4 C48 C49 86.2(3) . . . . ?
Mg2 N4 C48 C49 -93.4(3) . . . . ?
C34 N4 C48 C53 -102.9(3) . . . . ?
Mg2 N4 C48 C53 77.5(3) . . . . ?
C34 N4 C48 Mg2 179.6(4) . . . . ?
C53 C48 C49 C50 -4.4(4) . . . . ?
N4 C48 C49 C50 166.2(3) . . . . ?
Mg2 C48 C49 C50 122.0(3) . . . . ?
C53 C48 C49 C54 177.0(3) . . . . ?
N4 C48 C49 C54 -12.4(4) . . . . ?
Mg2 C48 C49 C54 -56.6(3) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C54 C49 C50 C51 179.2(3) . . . . ?
C49 C50 C51 C52 2.8(5) . . . . ?
C50 C51 C52 C53 -2.6(5) . . . . ?
C51 C52 C53 C48 -1.1(4) . . . . ?
C51 C52 C53 C57 178.8(3) . . . . ?
C49 C48 C53 C52 4.6(4) . . . . ?
N4 C48 C53 C52 -166.0(2) . . . . ?
Mg2 C48 C53 C52 -126.1(2) . . . . ?
C49 C48 C53 C57 -175.3(3) . . . . ?
N4 C48 C53 C57 14.1(4) . . . . ?
Mg2 C48 C53 C57 54.0(3) . . . . ?
C50 C49 C54 C55 49.1(4) . . . . ?
C48 C49 C54 C55 -132.3(3) . . . . ?
C50 C49 C54 C56 -76.7(4) . . . . ?
C48 C49 C54 C56 101.9(3) . . . . ?
C52 C53 C57 C58 -50.5(4) . . . . ?
C48 C53 C57 C58 129.4(3) . . . . ?
C52 C53 C57 C59 73.8(4) . . . . ?
C48 C53 C57 C59 -106.3(3) . . . . ?
C66 C61 C62 C69 7.8(4) . . . . ?
C65 C61 C62 C69 139.9(3) . . . . ?
Mg1 C61 C62 C69 -124.2(3) . . . . ?
C66 C61 C62 C63 -138.4(3) . . . . ?
C65 C61 C62 C63 -6.3(3) . . . . ?
Mg1 C61 C62 C63 89.6(2) . . . . ?
C69 C62 C63 C72 0.9(4) . . . . ?
C61 C62 C63 C72 147.8(3) . . . . ?
C69 C62 C63 C64 -143.0(3) . . . . ?
C61 C62 C63 C64 3.8(3) . . . . ?
C72 C63 C64 C75 -0.4(4) . . . . ?
C62 C63 C64 C75 143.6(3) . . . . ?
C72 C63 C64 C65 -143.8(3) . . . . ?
C62 C63 C64 C65 0.3(3) . . . . ?
C75 C64 C65 C78 -0.6(4) . . . . ?
C63 C64 C65 C78 142.9(3) . . . . ?
C75 C64 C65 C61 -147.8(3) . . . . ?
C63 C64 C65 C61 -4.3(3) . . . . ?
C75 C64 C65 Mg1 153.9(2) . . . . ?
C63 C64 C65 Mg1 -62.6(2) . . . . ?
C66 C61 C65 C78 -8.3(4) . . . . ?
C62 C61 C65 C78 -140.2(3) . . . . ?
Mg1 C61 C65 C78 114.4(3) . . . . ?
C66 C61 C65 C64 138.3(3) . . . . ?
C62 C61 C65 C64 6.5(3) . . . . ?
Mg1 C61 C65 C64 -99.0(2) . . . . ?
C66 C61 C65 Mg1 -122.7(3) . . . . ?
C62 C61 C65 Mg1 105.4(2) . . . . ?
C65 C61 C66 C67 -133.6(3) . . . . ?
C62 C61 C66 C67 -7.5(5) . . . . ?
Mg1 C61 C66 C67 118.2(3) . . . . ?
C65 C61 C66 C80 7.4(4) . . . . ?
C62 C61 C66 C80 133.6(3) . . . . ?
Mg1 C61 C66 C80 -100.8(3) . . . . ?
C61 C66 C67 C68 3.3(5) . . . . ?
C80 C66 C67 C68 -141.4(3) . . . . ?
C61 C66 C67 C81 145.4(3) . . . . ?
C80 C66 C67 C81 0.7(4) . . . . ?
C66 C67 C68 C84 137.9(3) . . . . ?
C81 C67 C68 C84 -0.5(5) . . . . ?
C66 C67 C68 C69 0.9(5) . . . . ?
C81 C67 C68 C69 -137.5(3) . . . . ?
C63 C62 C69 C70 -0.3(4) . . . . ?
C61 C62 C69 C70 -143.3(3) . . . . ?
C63 C62 C69 C68 139.0(3) . . . . ?
C61 C62 C69 C68 -4.0(4) . . . . ?
C84 C68 C69 C62 -142.7(3) . . . . ?
C67 C68 C69 C62 -0.5(4) . . . . ?
C84 C68 C69 C70 0.7(3) . . . . ?
C67 C68 C69 C70 142.8(3) . . . . ?
C62 C69 C70 C71 -0.5(4) . . . . ?
C68 C69 C70 C71 -143.9(3) . . . . ?
C62 C69 C70 C85 142.2(3) . . . . ?
C68 C69 C70 C85 -1.2(3) . . . . ?
C69 C70 C71 C72 0.8(4) . . . . ?
C85 C70 C71 C72 -137.2(3) . . . . ?
C69 C70 C71 C88 137.7(3) . . . . ?
C85 C70 C71 C88 -0.3(4) . . . . ?
C62 C63 C72 C71 -0.7(5) . . . . ?
C64 C63 C72 C71 138.9(3) . . . . ?
C62 C63 C72 C73 -138.8(3) . . . . ?
C64 C63 C72 C73 0.7(4) . . . . ?
C70 C71 C72 C63 -0.2(4) . . . . ?
C88 C71 C72 C63 -141.5(3) . . . . ?
C70 C71 C72 C73 141.9(3) . . . . ?
C88 C71 C72 C73 0.6(3) . . . . ?
C63 C72 C73 C74 -0.4(4) . . . . ?
C71 C72 C73 C74 -142.7(3) . . . . ?
C63 C72 C73 C89 141.9(3) . . . . ?
C71 C72 C73 C89 -0.4(3) . . . . ?
C89 C73 C74 C92 -0.4(5) . . . . ?
C72 C73 C74 C92 137.2(3) . . . . ?
C89 C73 C74 C75 -137.8(3) . . . . ?
C72 C73 C74 C75 -0.2(4) . . . . ?
C63 C64 C75 C76 -138.4(3) . . . . ?
C65 C64 C75 C76 0.6(4) . . . . ?
C63 C64 C75 C74 -0.2(4) . . . . ?
C65 C64 C75 C74 138.8(3) . . . . ?
C73 C74 C75 C64 0.5(4) . . . . ?
C92 C74 C75 C64 -141.5(3) . . . . ?
C73 C74 C75 C76 143.0(3) . . . . ?
C92 C74 C75 C76 1.0(3) . . . . ?
C64 C75 C76 C77 -0.4(4) . . . . ?
C74 C75 C76 C77 -142.5(3) . . . . ?
C64 C75 C76 C93 141.3(3) . . . . ?
C74 C75 C76 C93 -0.8(3) . . . . ?
C75 C76 C77 C78 0.2(5) . . . . ?
C93 C76 C77 C78 -136.8(3) . . . . ?
C75 C76 C77 C96 137.8(3) . . . . ?
C93 C76 C77 C96 0.8(4) . . . . ?
C64 C65 C78 C77 0.3(4) . . . . ?
C61 C65 C78 C77 143.4(3) . . . . ?
Mg1 C65 C78 C77 -149.2(2) . . . . ?
C64 C65 C78 C79 -138.0(3) . . . . ?
C61 C65 C78 C79 5.1(5) . . . . ?
Mg1 C65 C78 C79 72.4(3) . . . . ?
C76 C77 C78 C65 -0.1(4) . . . . ?
C96 C77 C78 C65 -141.9(3) . . . . ?
C76 C77 C78 C79 142.3(3) . . . . ?
C96 C77 C78 C79 0.5(3) . . . . ?
C65 C78 C79 C80 -0.8(5) . . . . ?
C77 C78 C79 C80 -143.1(3) . . . . ?
C65 C78 C79 C97 142.5(3) . . . . ?
C77 C78 C79 C97 0.2(3) . . . . ?
C97 C79 C80 C100 1.0(5) . . . . ?
C78 C79 C80 C100 139.4(3) . . . . ?
C97 C79 C80 C66 -138.4(3) . . . . ?
C78 C79 C80 C66 0.0(5) . . . . ?
C67 C66 C80 C79 141.9(3) . . . . ?
C61 C66 C80 C79 -3.5(4) . . . . ?
C67 C66 C80 C100 -1.4(4) . . . . ?
C61 C66 C80 C100 -146.8(3) . . . . ?
C66 C67 C81 C82 -143.1(3) . . . . ?
C68 C67 C81 C82 0.3(5) . . . . ?
C66 C67 C81 C100 0.3(4) . . . . ?
C68 C67 C81 C100 143.6(3) . . . . ?
C100 C81 C82 C102 -0.1(5) . . . . ?
C67 C81 C82 C102 138.7(3) . . . . ?
C100 C81 C82 C83 -138.7(3) . . . . ?
C67 C81 C82 C83 0.1(5) . . . . ?
C81 C82 C83 C104 143.0(3) . . . . ?
C102 C82 C83 C104 0.2(3) . . . . ?
C81 C82 C83 C84 -0.2(5) . . . . ?
C102 C82 C83 C84 -143.0(3) . . . . ?
C104 C83 C84 C68 -138.6(3) . . . . ?
C82 C83 C84 C68 0.0(4) . . . . ?
C104 C83 C84 C85 -1.4(4) . . . . ?
C82 C83 C84 C85 137.2(3) . . . . ?
C67 C68 C84 C83 0.4(5) . . . . ?
C69 C68 C84 C83 141.6(3) . . . . ?
C67 C68 C84 C85 -141.1(3) . . . . ?
C69 C68 C84 C85 0.1(3) . . . . ?
C71 C70 C85 C86 0.3(4) . . . . ?
C69 C70 C85 C86 -142.4(3) . . . . ?
C71 C70 C85 C84 144.1(3) . . . . ?
C69 C70 C85 C84 1.3(3) . . . . ?
C83 C84 C85 C86 1.1(4) . . . . ?
C68 C84 C85 C86 143.0(3) . . . . ?
C83 C84 C85 C70 -142.8(3) . . . . ?
C68 C84 C85 C70 -0.9(3) . . . . ?
C70 C85 C86 C87 0.9(4) . . . . ?
C84 C85 C86 C87 -138.7(3) . . . . ?
C70 C85 C86 C105 143.5(3) . . . . ?
C84 C85 C86 C105 3.9(4) . . . . ?
C85 C86 C87 C88 -2.3(4) . . . . ?
C105 C86 C87 C88 -149.4(3) . . . . ?
C85 C86 C87 C107 143.0(3) . . . . ?
C105 C86 C87 C107 -4.1(3) . . . . ?
C107 C87 C88 C71 -138.5(3) . . . . ?
C86 C87 C88 C71 2.4(4) . . . . ?
C107 C87 C88 C89 -1.8(4) . . . . ?
C86 C87 C88 C89 139.1(3) . . . . ?
C70 C71 C88 C87 -1.1(4) . . . . ?
C72 C71 C88 C87 140.2(3) . . . . ?
C70 C71 C88 C89 -141.9(3) . . . . ?
C72 C71 C88 C89 -0.5(3) . . . . ?
C74 C73 C89 C90 0.0(5) . . . . ?
C72 C73 C89 C90 -142.5(3) . . . . ?
C74 C73 C89 C88 142.6(3) . . . . ?
C72 C73 C89 C88 0.1(3) . . . . ?
C87 C88 C89 C90 1.5(4) . . . . ?
C71 C88 C89 C90 142.7(3) . . . . ?
C87 C88 C89 C73 -140.9(3) . . . . ?
C71 C88 C89 C73 0.3(3) . . . . ?
C73 C89 C90 C91 0.1(4) . . . . ?
C88 C89 C90 C91 -137.8(3) . . . . ?
C73 C89 C90 C108 137.3(3) . . . . ?
C88 C89 C90 C108 -0.6(5) . . . . ?
C89 C90 C91 C92 0.1(5) . . . . ?
C108 C90 C91 C92 -142.1(3) . . . . ?
C89 C90 C91 C110 143.0(3) . . . . ?
C108 C90 C91 C110 0.9(4) . . . . ?
C90 C91 C92 C74 -0.4(5) . . . . ?
C110 C91 C92 C74 -138.6(3) . . . . ?
C90 C91 C92 C93 138.9(3) . . . . ?
C110 C91 C92 C93 0.8(5) . . . . ?
C73 C74 C92 C91 0.6(5) . . . . ?
C75 C74 C92 C91 142.9(3) . . . . ?
C73 C74 C92 C93 -143.0(3) . . . . ?
C75 C74 C92 C93 -0.7(3) . . . . ?
C77 C76 C93 C94 -0.5(5) . . . . ?
C75 C76 C93 C94 -141.8(3) . . . . ?
C77 C76 C93 C92 141.6(3) . . . . ?
C75 C76 C93 C92 0.4(3) . . . . ?
C91 C92 C93 C94 -0.9(5) . . . . ?
C74 C92 C93 C94 142.9(3) . . . . ?
C91 C92 C93 C76 -143.6(3) . . . . ?
C74 C92 C93 C76 0.2(3) . . . . ?
C76 C93 C94 C111 138.8(4) . . . . ?
C92 C93 C94 C111 0.9(5) . . . . ?
C76 C93 C94 C95 -0.1(5) . . . . ?
C92 C93 C94 C95 -138.1(3) . . . . ?
C93 C94 C95 C96 0.4(5) . . . . ?
C111 C94 C95 C96 -143.0(3) . . . . ?
C93 C94 C95 C113 143.9(3) . . . . ?
C111 C94 C95 C113 0.5(4) . . . . ?
C113 C95 C96 C77 -139.3(3) . . . . ?
C94 C95 C96 C77 0.0(5) . . . . ?
C113 C95 C96 C97 -0.3(5) . . . . ?
C94 C95 C96 C97 139.0(3) . . . . ?
C76 C77 C96 C95 -0.6(5) . . . . ?
C78 C77 C96 C95 142.1(3) . . . . ?
C76 C77 C96 C97 -143.8(3) . . . . ?
C78 C77 C96 C97 -1.1(3) . . . . ?
C80 C79 C97 C98 -0.7(5) . . . . ?
C78 C79 C97 C98 -143.5(3) . . . . ?
C80 C79 C97 C96 141.8(3) . . . . ?
C78 C79 C97 C96 -0.9(3) . . . . ?
C95 C96 C97 C98 0.2(5) . . . . ?
C77 C96 C97 C98 143.8(3) . . . . ?
C95 C96 C97 C79 -142.3(3) . . . . ?
C77 C96 C97 C79 1.3(3) . . . . ?
C79 C97 C98 C114 137.7(3) . . . . ?
C96 C97 C98 C114 -0.4(5) . . . . ?
C79 C97 C98 C99 0.3(5) . . . . ?
C96 C97 C98 C99 -137.8(3) . . . . ?
C97 C98 C99 C100 -0.2(5) . . . . ?
C114 C98 C99 C100 -141.9(3) . . . . ?
C97 C98 C99 C101 142.4(3) . . . . ?
C114 C98 C99 C101 0.7(4) . . . . ?
C101 C99 C100 C80 -137.4(3) . . . . ?
C98 C99 C100 C80 0.5(5) . . . . ?
C101 C99 C100 C81 -0.3(5) . . . . ?
C98 C99 C100 C81 137.7(3) . . . . ?
C79 C80 C100 C99 -0.9(4) . . . . ?
C66 C80 C100 C99 143.4(3) . . . . ?
C79 C80 C100 C81 -142.8(3) . . . . ?
C66 C80 C100 C81 1.6(4) . . . . ?
C82 C81 C100 C99 0.3(5) . . . . ?
C67 C81 C100 C99 -143.2(3) . . . . ?
C82 C81 C100 C80 142.4(3) . . . . ?
C67 C81 C100 C80 -1.1(3) . . . . ?
C100 C99 C101 C102 0.0(5) . . . . ?
C98 C99 C101 C102 -142.6(3) . . . . ?
C100 C99 C101 C115 142.0(3) . . . . ?
C98 C99 C101 C115 -0.6(4) . . . . ?
C99 C101 C102 C82 0.2(5) . . . . ?
C115 C101 C102 C82 -137.5(3) . . . . ?
C99 C101 C102 C103 137.2(3) . . . . ?
C115 C101 C102 C103 -0.4(4) . . . . ?
C81 C82 C102 C101 -0.1(5) . . . . ?
C83 C82 C102 C101 142.9(3) . . . . ?
C81 C82 C102 C103 -142.3(3) . . . . ?
C83 C82 C102 C103 0.7(3) . . . . ?
C101 C102 C103 C117 0.7(4) . . . . ?
C82 C102 C103 C117 142.8(3) . . . . ?
C101 C102 C103 C104 -143.5(3) . . . . ?
C82 C102 C103 C104 -1.4(3) . . . . ?
C84 C83 C104 C103 141.6(3) . . . . ?
C82 C83 C104 C103 -1.0(3) . . . . ?
C84 C83 C104 C105 -3.4(4) . . . . ?
C82 C83 C104 C105 -146.0(3) . . . . ?
C117 C103 C104 C83 -142.0(3) . . . . ?
C102 C103 C104 C83 1.5(3) . . . . ?
C117 C103 C104 C105 3.6(4) . . . . ?
C102 C103 C104 C105 147.1(3) . . . . ?
C83 C104 C105 C106 132.8(3) . . . . ?
C103 C104 C105 C106 -8.3(4) . . . . ?
C83 C104 C105 C86 7.9(4) . . . . ?
C103 C104 C105 C86 -133.2(3) . . . . ?
C83 C104 C105 Mg2 -119.8(3) . . . . ?
C103 C104 C105 Mg2 99.1(3) . . . . ?
C85 C86 C105 C104 -8.2(4) . . . . ?
C87 C86 C105 C104 137.9(3) . . . . ?
C85 C86 C105 C106 -139.2(3) . . . . ?
C87 C86 C105 C106 6.9(3) . . . . ?
C85 C86 C105 Mg2 123.3(3) . . . . ?
C87 C86 C105 Mg2 -90.6(2) . . . . ?
C104 C105 C106 C118 9.1(4) . . . . ?
C86 C105 C106 C118 139.3(3) . . . . ?
Mg2 C105 C106 C118 -111.5(3) . . . . ?
C104 C105 C106 C107 -137.5(3) . . . . ?
C86 C105 C106 C107 -7.3(3) . . . . ?
Mg2 C105 C106 C107 101.9(2) . . . . ?
C104 C105 C106 Mg2 120.6(3) . . . . ?
C86 C105 C106 Mg2 -109.2(2) . . . . ?
C88 C87 C107 C108 1.3(4) . . . . ?
C86 C87 C107 C108 -143.8(3) . . . . ?
C88 C87 C107 C106 144.6(3) . . . . ?
C86 C87 C107 C106 -0.5(3) . . . . ?
C118 C106 C107 C108 1.4(4) . . . . ?
C105 C106 C107 C108 148.6(3) . . . . ?
Mg2 C106 C107 C108 -152.8(2) . . . . ?
C118 C106 C107 C87 -142.2(3) . . . . ?
C105 C106 C107 C87 5.0(3) . . . . ?
Mg2 C106 C107 C87 63.5(2) . . . . ?
C87 C107 C108 C109 138.0(3) . . . . ?
C106 C107 C108 C109 -1.2(4) . . . . ?
C87 C107 C108 C90 -0.3(4) . . . . ?
C106 C107 C108 C90 -139.5(3) . . . . ?
C89 C90 C108 C107 0.0(5) . . . . ?
C91 C90 C108 C107 141.7(3) . . . . ?
C89 C90 C108 C109 -142.7(3) . . . . ?
C91 C90 C108 C109 -1.0(4) . . . . ?
C107 C108 C109 C119 0.3(5) . . . . ?
C90 C108 C109 C119 142.3(3) . . . . ?
C107 C108 C109 C110 -141.3(3) . . . . ?
C90 C108 C109 C110 0.7(4) . . . . ?
C119 C109 C110 C111 0.4(5) . . . . ?
C108 C109 C110 C111 141.7(3) . . . . ?
C119 C109 C110 C91 -141.5(3) . . . . ?
C108 C109 C110 C91 -0.1(4) . . . . ?
C92 C91 C110 C111 -0.6(5) . . . . ?
C90 C91 C110 C111 -143.3(3) . . . . ?
C92 C91 C110 C109 142.2(3) . . . . ?
C90 C91 C110 C109 -0.5(4) . . . . ?
C109 C110 C111 C94 -137.5(4) . . . . ?
C91 C110 C111 C94 0.5(5) . . . . ?
C109 C110 C111 C112 0.0(5) . . . . ?
C91 C110 C111 C112 138.0(3) . . . . ?
C93 C94 C111 C110 -0.7(5) . . . . ?
C95 C94 C111 C110 142.3(3) . . . . ?
C93 C94 C111 C112 -142.7(3) . . . . ?
C95 C94 C111 C112 0.4(4) . . . . ?
C110 C111 C112 C120 0.1(5) . . . . ?
C94 C111 C112 C120 142.6(3) . . . . ?
C110 C111 C112 C113 -143.7(3) . . . . ?
C94 C111 C112 C113 -1.1(4) . . . . ?
C120 C112 C113 C114 -0.2(5) . . . . ?
C111 C112 C113 C114 143.2(3) . . . . ?
C120 C112 C113 C95 -142.0(3) . . . . ?
C111 C112 C113 C95 1.4(4) . . . . ?
C96 C95 C113 C114 0.6(5) . . . . ?
C94 C95 C113 C114 -142.9(3) . . . . ?
C96 C95 C113 C112 142.4(3) . . . . ?
C94 C95 C113 C112 -1.2(4) . . . . ?
C112 C113 C114 C98 -137.9(3) . . . . ?
C95 C113 C114 C98 -0.8(5) . . . . ?
C112 C113 C114 C115 0.6(5) . . . . ?
C95 C113 C114 C115 137.7(3) . . . . ?
C97 C98 C114 C113 0.7(5) . . . . ?
C99 C98 C114 C113 142.2(3) . . . . ?
C97 C98 C114 C115 -142.0(3) . . . . ?
C99 C98 C114 C115 -0.6(4) . . . . ?
C113 C114 C115 C116 -1.0(5) . . . . ?
C98 C114 C115 C116 142.0(3) . . . . ?
C113 C114 C115 C101 -142.8(3) . . . . ?
C98 C114 C115 C101 0.2(4) . . . . ?
C102 C101 C115 C116 0.1(5) . . . . ?
C99 C101 C115 C116 -141.9(3) . . . . ?
C102 C101 C115 C114 142.2(3) . . . . ?
C99 C101 C115 C114 0.3(4) . . . . ?
C114 C115 C116 C117 -137.4(3) . . . . ?
C101 C115 C116 C117 -0.1(5) . . . . ?
C114 C115 C116 C120 1.1(5) . . . . ?
C101 C115 C116 C120 138.4(3) . . . . ?
C104 C103 C117 C116 139.0(3) . . . . ?
C102 C103 C117 C116 -0.8(4) . . . . ?
C104 C103 C117 C118 0.9(4) . . . . ?
C102 C103 C117 C118 -138.8(3) . . . . ?
C115 C116 C117 C103 0.5(5) . . . . ?
C120 C116 C117 C103 -142.5(3) . . . . ?
C115 C116 C117 C118 143.1(3) . . . . ?
C120 C116 C117 C118 0.2(3) . . . . ?
C107 C106 C118 C119 -0.8(4) . . . . ?
C105 C106 C118 C119 -144.0(3) . . . . ?
Mg2 C106 C118 C119 149.9(2) . . . . ?
C107 C106 C118 C117 138.2(3) . . . . ?
C105 C106 C118 C117 -4.9(4) . . . . ?
Mg2 C106 C118 C117 -71.1(3) . . . . ?
C103 C117 C118 C106 -0.2(4) . . . . ?
C116 C117 C118 C106 -143.0(3) . . . . ?
C103 C117 C118 C119 143.1(3) . . . . ?
C116 C117 C118 C119 0.2(3) . . . . ?
C108 C109 C119 C118 0.3(5) . . . . ?
C110 C109 C119 C118 137.5(3) . . . . ?
C108 C109 C119 C120 -138.0(3) . . . . ?
C110 C109 C119 C120 -0.9(5) . . . . ?
C106 C118 C119 C109 -0.1(5) . . . . ?
C117 C118 C119 C109 -143.1(3) . . . . ?
C106 C118 C119 C120 142.5(3) . . . . ?
C117 C118 C119 C120 -0.6(3) . . . . ?
C113 C112 C120 C119 138.8(4) . . . . ?
C111 C112 C120 C119 -0.5(5) . . . . ?
C113 C112 C120 C116 0.2(5) . . . . ?
C111 C112 C120 C116 -139.1(3) . . . . ?
C109 C119 C120 C112 1.0(5) . . . . ?
C118 C119 C120 C112 -142.1(3) . . . . ?
C109 C119 C120 C116 143.7(3) . . . . ?
C118 C119 C120 C116 0.7(3) . . . . ?
C115 C116 C120 C112 -0.7(5) . . . . ?
C117 C116 C120 C112 142.5(3) . . . . ?
C115 C116 C120 C119 -143.7(3) . . . . ?
C117 C116 C120 C119 -0.6(3) . . . . ?
C126 C121 C122 C123 0.3(6) . . . . ?
C121 C122 C123 C124 -0.6(6) . . . . ?
C122 C123 C124 C125 0.8(7) . . . . ?
C123 C124 C125 C126 -0.7(7) . . . . ?
C122 C121 C126 C125 -0.2(6) . . . . ?
C124 C125 C126 C121 0.3(6) . . . . ?
C136 C131 C132 C133 1.7(14) . . . . ?
C131 C132 C133 C134 -2.0(13) . . . . ?
C132 C133 C134 C135 1.1(13) . . . . ?
C133 C134 C135 C136 0.1(13) . . . . ?
C134 C135 C136 C131 -0.5(12) . . . . ?
C132 C131 C136 C135 -0.4(12) . . . . ?
C143 C141 C142 C143 1.0(13) 2_566 . . . ?
C141 C142 C143 C141 -1.0(13) . . . 2_566 ?


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


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

data_3a'
_database_code_depnum_ccdc_archive 'CCDC 1914900'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C142 H106 Mg2 N4'
_chemical_formula_moiety         'C118 H82 Mg2 N4, 4(C6 H6)'
_chemical_formula_weight         1917.04
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5468(7)
_cell_length_b                   14.6808(4)
_cell_length_c                   24.3760(7)
_cell_angle_alpha                80.200(2)
_cell_angle_beta                 79.333(3)
_cell_angle_gamma                88.952(3)
_cell_volume                     5040.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22320
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      68.08
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020.00
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_T_max  0.980

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            52547
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_theta_max         68.383
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17955
_reflns_number_gt                14324
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1014
_refine_ls_wR_factor_ref         0.3364
_refine_ls_wR_factor_gt          0.3280
_refine_ls_number_restraints     273
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17955
_refine_ls_number_parameters     1422
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1744P)²+8.6727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.10138(11) 0.39582(10) 0.26967(6) 0.0349(4) Uani 1 1 d . . . . .
Mg2 Mg 0.60611(10) 0.89700(12) 0.23878(6) 0.0358(4) Uani 1 1 d . . . . .
N1 N 0.0704(3) 0.3327(3) 0.20969(15) 0.0304(8) Uani 1 1 d . . . . .
N2 N 0.0546(3) 0.2978(3) 0.33404(15) 0.0328(8) Uani 1 1 d . . . . .
N3 N 0.6993(3) 0.9529(3) 0.17222(15) 0.0321(8) Uani 1 1 d . . . . .
N4 N 0.6766(2) 0.9232(2) 0.29607(15) 0.0291(7) Uani 1 1 d . . . . .
C1 C 0.0057(4) 0.2050(3) 0.1734(2) 0.0395(11) Uani 1 1 d . . . . .
H1A H 0.040789 0.236805 0.137190 0.047 Uiso 1 1 calc R U . . .
H1B H -0.061476 0.209519 0.173138 0.047 Uiso 1 1 calc R U . . .
H1C H 0.023330 0.139795 0.179176 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0283(3) 0.2498(3) 0.22119(18) 0.0305(9) Uani 1 1 d . . . . .
C3 C 0.0038(3) 0.1989(3) 0.27558(19) 0.0340(10) Uani 1 1 d . . . . .
H3 H -0.027131 0.141674 0.277619 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0177(3) 0.2188(3) 0.32833(19) 0.0336(9) Uani 1 1 d . . . . .
C5 C -0.0102(4) 0.1435(3) 0.3788(2) 0.0451(12) Uani 1 1 d . . . . .
H5A H -0.076803 0.148710 0.394439 0.054 Uiso 1 1 calc R U . . .
H5B H 0.026878 0.149589 0.407666 0.054 Uiso 1 1 calc R U . . .
H5C H 0.001095 0.083046 0.366954 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0987(3) 0.3816(3) 0.15300(18) 0.0321(9) Uani 1 1 d . . . . .
C7 C 0.1957(4) 0.3867(3) 0.1294(2) 0.0377(10) Uani 1 1 d . . . . .
C8 C 0.2253(4) 0.4441(4) 0.0785(2) 0.0481(13) Uani 1 1 d . . . . .
H8 H 0.289950 0.447789 0.062144 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1626(5) 0.4965(4) 0.0507(2) 0.0501(13) Uani 1 1 d . . . . .
H9 H 0.184286 0.537263 0.016150 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0677(4) 0.4892(4) 0.0735(2) 0.0490(13) Uani 1 1 d . . . . .
H10 H 0.024939 0.524059 0.053441 0.059 Uiso 1 1 calc R U . . .
C11 C 0.0334(4) 0.4327(3) 0.1246(2) 0.0373(10) Uani 1 1 d . . . . .
C12 C 0.2651(4) 0.3316(4) 0.1596(2) 0.0524(14) Uani 1 1 d . . . . .
H12 H 0.242104 0.330144 0.201029 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2681(6) 0.2347(5) 0.1506(5) 0.094(3) Uani 1 1 d . . . . .
H13A H 0.294979 0.232249 0.110929 0.113 Uiso 1 1 calc R U . . .
H13B H 0.204538 0.208495 0.159667 0.113 Uiso 1 1 calc R U . . .
H13C H 0.306839 0.198885 0.175216 0.113 Uiso 1 1 calc R U . . .
C14 C 0.3634(4) 0.3734(5) 0.1461(4) 0.0667(18) Uani 1 1 d . . . . .
H14A H 0.391609 0.369851 0.106783 0.080 Uiso 1 1 calc R U . . .
H14B H 0.401608 0.339090 0.171598 0.080 Uiso 1 1 calc R U . . .
H14C H 0.360211 0.438253 0.151227 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0710(4) 0.4283(4) 0.1494(2) 0.0423(11) Uani 1 1 d . . . . .
H15 H -0.081845 0.376500 0.182396 0.051 Uiso 1 1 calc R U . . .
C16 C -0.1291(5) 0.4076(6) 0.1063(3) 0.0730(19) Uani 1 1 d . . . . .
H16A H -0.120516 0.457987 0.073701 0.088 Uiso 1 1 calc R U . . .
H16B H -0.195414 0.402292 0.124125 0.088 Uiso 1 1 calc R U . . .
H16C H -0.108611 0.349481 0.093627 0.088 Uiso 1 1 calc R U . . .
C17 C -0.1036(5) 0.5171(5) 0.1710(4) 0.0700(19) Uani 1 1 d . . . . .
H17A H -0.087454 0.569981 0.140291 0.084 Uiso 1 1 calc R U . . .
H17B H -0.072697 0.524451 0.202478 0.084 Uiso 1 1 calc R U . . .
H17C H -0.171504 0.514122 0.184044 0.084 Uiso 1 1 calc R U . . .
C18 C 0.0665(4) 0.3166(3) 0.38792(19) 0.0352(10) Uani 1 1 d . . . . .
C19 C 0.1588(4) 0.3211(3) 0.3989(2) 0.0418(11) Uani 1 1 d . . . . .
C20 C 0.1705(5) 0.3496(4) 0.4483(2) 0.0524(14) Uani 1 1 d . . . . .
H20 H 0.231651 0.351520 0.456591 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0955(5) 0.3754(4) 0.4859(2) 0.0609(16) Uani 1 1 d . . . . .
H21 H 0.105374 0.394732 0.519611 0.073 Uiso 1 1 calc R U . . .
C22 C 0.0049(5) 0.3732(4) 0.4743(2) 0.0515(14) Uani 1 1 d . . . . .
H22 H -0.046244 0.392090 0.500066 0.062 Uiso 1 1 calc R U . . .
C23 C -0.0113(4) 0.3437(3) 0.4254(2) 0.0424(12) Uani 1 1 d . . . . .
C24 C 0.2425(4) 0.2958(4) 0.3563(2) 0.0451(12) Uani 1 1 d . . . . .
H24 H 0.236292 0.331382 0.318407 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2430(5) 0.1929(4) 0.3511(3) 0.0572(15) Uani 1 1 d . . . . .
H25A H 0.248237 0.155284 0.387680 0.069 Uiso 1 1 calc R U . . .
H25B H 0.296306 0.180970 0.322337 0.069 Uiso 1 1 calc R U . . .
H25C H 0.184706 0.176818 0.340091 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3363(5) 0.3229(5) 0.3677(3) 0.0649(17) Uani 1 1 d . . . . .
H26A H 0.346759 0.287108 0.403760 0.078 Uiso 1 1 calc R U . . .
H26B H 0.336742 0.389005 0.369743 0.078 Uiso 1 1 calc R U . . .
H26C H 0.386068 0.310173 0.337053 0.078 Uiso 1 1 calc R U . . .
C27 C -0.1090(4) 0.3476(4) 0.4121(2) 0.0452(12) Uani 1 1 d . . . . .
H27 H -0.108690 0.312973 0.380074 0.054 Uiso 1 1 calc R U . . .
C28 C -0.1827(5) 0.3023(6) 0.4616(3) 0.078(2) Uani 1 1 d . . . . .
H28A H -0.192753 0.341133 0.491089 0.093 Uiso 1 1 calc R U . . .
H28B H -0.161212 0.241350 0.477068 0.093 Uiso 1 1 calc R U . . .
H28C H -0.241502 0.295453 0.448441 0.093 Uiso 1 1 calc R U . . .
C29 C -0.1347(6) 0.4465(5) 0.3922(4) 0.078(2) Uani 1 1 d . . . . .
H29A H -0.088767 0.473420 0.358977 0.093 Uiso 1 1 calc R U . . .
H29B H -0.135134 0.482414 0.422660 0.093 Uiso 1 1 calc R U . . .
H29C H -0.196998 0.447653 0.382178 0.093 Uiso 1 1 calc R U . . .
C31 C 0.8510(3) 1.0261(4) 0.1235(2) 0.0424(11) Uani 1 1 d . . . . .
H31A H 0.844924 1.093248 0.113548 0.051 Uiso 1 1 calc R U . . .
H31B H 0.839618 0.996561 0.092222 0.051 Uiso 1 1 calc R U . . .
H31C H 0.914185 1.011787 0.130664 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7803(3) 0.9905(3) 0.17616(19) 0.0317(9) Uani 1 1 d . . . . .
C33 C 0.8058(3) 0.9978(3) 0.22827(19) 0.0310(9) Uani 1 1 d . . . . .
H33 H 0.863420 1.029425 0.225322 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7597(3) 0.9659(3) 0.28340(18) 0.0295(9) Uani 1 1 d . . . . .
C35 C 0.8087(3) 0.9791(4) 0.3309(2) 0.0411(11) Uani 1 1 d . . . . .
H35A H 0.820428 0.918634 0.352388 0.049 Uiso 1 1 calc R U . . .
H35B H 0.769089 1.015322 0.356135 0.049 Uiso 1 1 calc R U . . .
H35C H 0.868258 1.011936 0.315187 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6772(3) 0.9460(3) 0.11793(18) 0.0332(10) Uani 1 1 d . . . . .
C37 C 0.6774(3) 0.8569(3) 0.10261(19) 0.0357(10) Uani 1 1 d . . . . .
C38 C 0.6488(4) 0.8487(4) 0.0526(2) 0.0450(12) Uani 1 1 d . . . . .
H38 H 0.649476 0.789726 0.041450 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6193(4) 0.9243(5) 0.0186(2) 0.0511(14) Uani 1 1 d . . . . .
H39 H 0.600334 0.917304 -0.015762 0.061 Uiso 1 1 calc R U . . .
C40 C 0.6174(4) 1.0100(4) 0.0346(2) 0.0479(13) Uani 1 1 d . . . . .
H40 H 0.596257 1.061570 0.011179 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6458(3) 1.0226(4) 0.08421(19) 0.0393(11) Uani 1 1 d . . . . .
C42 C 0.7081(3) 0.7733(3) 0.1407(2) 0.0391(11) Uani 1 1 d . . . . .
H42 H 0.675929 0.777040 0.180214 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8141(4) 0.7743(4) 0.1407(3) 0.0496(13) Uani 1 1 d . . . . .
H43A H 0.831074 0.830531 0.153357 0.059 Uiso 1 1 calc R U . . .
H43B H 0.848637 0.772938 0.102310 0.059 Uiso 1 1 calc R U . . .
H43C H 0.830015 0.719934 0.166464 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6792(4) 0.6803(4) 0.1280(3) 0.0529(14) Uani 1 1 d . . . . .
H44A H 0.715688 0.669935 0.091625 0.064 Uiso 1 1 calc R U . . .
H44B H 0.612479 0.680983 0.126241 0.064 Uiso 1 1 calc R U . . .
H44C H 0.691116 0.630586 0.158092 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6378(4) 1.1182(4) 0.1011(2) 0.0448(12) Uani 1 1 d . . . . .
H45 H 0.667427 1.115464 0.135206 0.054 Uiso 1 1 calc R U . . .
C46 C 0.6898(5) 1.1923(5) 0.0549(3) 0.0668(17) Uani 1 1 d . . . . .
H46A H 0.681426 1.252627 0.067127 0.080 Uiso 1 1 calc R U . . .
H46B H 0.664912 1.194060 0.020023 0.080 Uiso 1 1 calc R U . . .
H46C H 0.756589 1.177938 0.047798 0.080 Uiso 1 1 calc R U . . .
C47 C 0.5360(5) 1.1440(5) 0.1177(3) 0.0664(17) Uani 1 1 d . . . . .
H47A H 0.504872 1.097626 0.149127 0.080 Uiso 1 1 calc R U . . .
H47B H 0.504665 1.146295 0.085204 0.080 Uiso 1 1 calc R U . . .
H47C H 0.532785 1.204722 0.129508 0.080 Uiso 1 1 calc R U . . .
C48 C 0.6302(3) 0.8908(3) 0.35295(18) 0.0294(9) Uani 1 1 d . . . . .
C49 C 0.5728(3) 0.9522(3) 0.38264(19) 0.0330(9) Uani 1 1 d . . . . .
C50 C 0.5138(3) 0.9145(4) 0.4324(2) 0.0407(11) Uani 1 1 d . . . . .
H50 H 0.473970 0.954196 0.452795 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5113(4) 0.8202(4) 0.4531(2) 0.0437(12) Uani 1 1 d . . . . .
H51 H 0.468611 0.795742 0.486651 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5710(4) 0.7624(4) 0.4249(2) 0.0404(11) Uani 1 1 d . . . . .
H52 H 0.569883 0.698155 0.439801 0.048 Uiso 1 1 calc R U . . .
C53 C 0.6326(3) 0.7960(3) 0.37516(19) 0.0338(10) Uani 1 1 d . . . . .
C54 C 0.5757(3) 1.0555(3) 0.3601(2) 0.0375(10) Uani 1 1 d . . . . .
H54 H 0.633113 1.068376 0.330117 0.045 Uiso 1 1 calc R U . . .
C55 C 0.5836(5) 1.1130(4) 0.4049(3) 0.0613(16) Uani 1 1 d . . . . .
H55A H 0.526763 1.104682 0.434075 0.074 Uiso 1 1 calc R U . . .
H55B H 0.591227 1.178316 0.387527 0.074 Uiso 1 1 calc R U . . .
H55C H 0.637934 1.093152 0.422202 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4923(5) 1.0847(5) 0.3320(3) 0.0668(18) Uani 1 1 d . . . . .
H56A H 0.493680 1.151955 0.320370 0.080 Uiso 1 1 calc R U . . .
H56B H 0.434288 1.065888 0.358916 0.080 Uiso 1 1 calc R U . . .
H56C H 0.495220 1.054900 0.298683 0.080 Uiso 1 1 calc R U . . .
C57 C 0.7017(4) 0.7322(3) 0.3458(2) 0.0394(11) Uani 1 1 d . . . . .
H57 H 0.746201 0.771854 0.315231 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7587(4) 0.6773(4) 0.3861(3) 0.0554(14) Uani 1 1 d . . . . .
H58A H 0.804059 0.639427 0.365290 0.067 Uiso 1 1 calc R U . . .
H58B H 0.716879 0.637158 0.416338 0.067 Uiso 1 1 calc R U . . .
H58C H 0.792050 0.719978 0.402699 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6523(5) 0.6675(5) 0.3179(3) 0.0621(16) Uani 1 1 d . . . . .
H59A H 0.609505 0.626317 0.347015 0.075 Uiso 1 1 calc R U . . .
H59B H 0.698714 0.630561 0.297097 0.075 Uiso 1 1 calc R U . . .
H59C H 0.616691 0.703791 0.291549 0.075 Uiso 1 1 calc R U . . .
C61 C 0.1589(4) 0.5319(3) 0.2745(2) 0.0430(12) Uani 1 1 d . . . . .
C62 C 0.2469(4) 0.5395(3) 0.2325(2) 0.0419(11) Uani 1 1 d . . . . .
C63 C 0.2284(4) 0.5810(3) 0.1781(2) 0.0382(11) Uani 1 1 d . . . . .
C64 C 0.1312(4) 0.6060(4) 0.1849(2) 0.0412(11) Uani 1 1 d . . . . .
C65 C 0.0902(4) 0.5793(4) 0.2442(2) 0.0446(12) Uani 1 1 d . . . . .
C66 C 0.1642(4) 0.5552(3) 0.3297(2) 0.0453(12) Uani 1 1 d . . . . .
C67 C 0.2507(4) 0.5733(3) 0.3442(2) 0.0434(12) Uani 1 1 d . . . . .
C68 C 0.3365(4) 0.5729(3) 0.3042(2) 0.0447(12) Uani 1 1 d . . . . .
C69 C 0.3331(4) 0.5561(3) 0.2479(2) 0.0399(11) Uani 1 1 d . . . . .
C70 C 0.4016(3) 0.6136(4) 0.2076(2) 0.0420(11) Uani 1 1 d . . . . .
C71 C 0.3842(4) 0.6521(4) 0.1540(2) 0.0421(11) Uani 1 1 d . . . . .
C72 C 0.2955(4) 0.6353(4) 0.1390(2) 0.0412(11) Uani 1 1 d . . . . .
C73 C 0.2681(4) 0.7187(4) 0.10627(19) 0.0433(12) Uani 1 1 d . . . . .
C74 C 0.1742(4) 0.7430(4) 0.1129(2) 0.0451(12) Uani 1 1 d . . . . .
C75 C 0.1036(4) 0.6847(4) 0.1529(2) 0.0454(12) Uani 1 1 d . . . . .
C76 C 0.0342(4) 0.7442(4) 0.1791(2) 0.0511(14) Uani 1 1 d . . . . .
C77 C -0.0052(3) 0.7191(4) 0.2365(3) 0.0514(14) Uani 1 1 d . . . . .
C78 C 0.0220(3) 0.6368(4) 0.2698(2) 0.0479(13) Uani 1 1 d . . . . .
C79 C 0.0254(4) 0.6542(4) 0.3263(2) 0.0505(14) Uani 1 1 d . . . . .
C80 C 0.0942(4) 0.6156(4) 0.3552(2) 0.0454(12) Uani 1 1 d . . . . .
C81 C 0.2369(4) 0.6442(4) 0.3800(2) 0.0438(12) Uani 1 1 d . . . . .
C82 C 0.3054(4) 0.7107(4) 0.3753(2) 0.0433(12) Uani 1 1 d . . . . .
C83 C 0.3931(4) 0.7115(4) 0.3341(2) 0.0417(11) Uani 1 1 d . . . . .
C84 C 0.4057(4) 0.6412(4) 0.2996(2) 0.0426(11) Uani 1 1 d . . . . .
C85 C 0.4467(3) 0.6676(4) 0.2401(2) 0.0418(11) Uani 1 1 d . . . . .
C86 C 0.4728(3) 0.7586(4) 0.2172(2) 0.0431(12) Uani 1 1 d . . . . .
C87 C 0.4537(3) 0.8000(4) 0.1623(2) 0.0417(11) Uani 1 1 d . . . . .
C88 C 0.4113(4) 0.7469(4) 0.1312(2) 0.0420(11) Uani 1 1 d . . . . .
C89 C 0.3402(4) 0.7883(4) 0.10144(19) 0.0420(11) Uani 1 1 d . . . . .
C90 C 0.3148(4) 0.8794(4) 0.1036(2) 0.0480(13) Uani 1 1 d . . . . .
C91 C 0.2169(4) 0.9051(4) 0.1099(2) 0.0517(14) Uani 1 1 d . . . . .
C92 C 0.1489(4) 0.8378(4) 0.1146(2) 0.0498(13) Uani 1 1 d . . . . .
C93 C 0.0617(4) 0.8375(4) 0.1559(3) 0.0526(14) Uani 1 1 d . . . . .
C94 C 0.0493(4) 0.9063(4) 0.1902(3) 0.0599(16) Uani 1 1 d . . . . .
C95 C 0.0076(4) 0.8802(5) 0.2502(3) 0.0595(16) Uani 1 1 d . . . . .
C96 C -0.0191(4) 0.7892(5) 0.2724(3) 0.0544(14) Uani 1 1 d . . . . .
C97 C -0.0009(4) 0.7482(4) 0.3279(3) 0.0526(14) Uani 1 1 d . . . . .
C98 C 0.0421(4) 0.8020(4) 0.3587(2) 0.0517(14) Uani 1 1 d . . . . .
C99 C 0.1135(4) 0.7610(4) 0.3889(2) 0.0470(13) Uani 1 1 d . . . . .
C100 C 0.1389(4) 0.6701(4) 0.3871(2) 0.0460(13) Uani 1 1 d . . . . .
C101 C 0.1851(4) 0.8306(4) 0.3843(2) 0.0461(12) Uani 1 1 d . . . . .
C102 C 0.2796(4) 0.8048(4) 0.3775(2) 0.0431(12) Uani 1 1 d . . . . .
C103 C 0.3497(4) 0.8631(4) 0.3370(2) 0.0423(11) Uani 1 1 d . . . . .
C104 C 0.4194(3) 0.8025(4) 0.3117(2) 0.0405(11) Uani 1 1 d . . . . .
C105 C 0.4657(3) 0.8302(4) 0.2530(2) 0.0432(12) Uani 1 1 d . . . . .
C106 C 0.4316(4) 0.9119(4) 0.2203(2) 0.0452(12) Uani 1 1 d . . . . .
C107 C 0.4283(4) 0.8936(4) 0.1641(2) 0.0446(12) Uani 1 1 d . . . . .
C108 C 0.3605(4) 0.9337(4) 0.1348(2) 0.0454(12) Uani 1 1 d . . . . .
C109 C 0.2908(5) 0.9935(4) 0.1610(2) 0.0519(14) Uani 1 1 d . . . . .
C110 C 0.2027(5) 0.9750(4) 0.1457(3) 0.0557(15) Uani 1 1 d . . . . .
C111 C 0.1197(5) 0.9749(4) 0.1852(3) 0.0598(16) Uani 1 1 d . . . . .
C112 C 0.1226(4) 0.9928(4) 0.2416(3) 0.0568(15) Uani 1 1 d . . . . .
C113 C 0.0522(4) 0.9348(4) 0.2819(3) 0.0603(16) Uani 1 1 d . . . . .
C114 C 0.0694(4) 0.8963(4) 0.3350(3) 0.0556(15) Uani 1 1 d . . . . .
C115 C 0.1584(4) 0.9153(4) 0.3508(2) 0.0499(13) Uani 1 1 d . . . . .
C116 C 0.2257(4) 0.9693(3) 0.3126(2) 0.0481(13) Uani 1 1 d . . . . .
C117 C 0.3229(4) 0.9428(4) 0.3055(2) 0.0452(12) Uani 1 1 d . . . . .
C118 C 0.3644(4) 0.9692(3) 0.2452(2) 0.0453(12) Uani 1 1 d . . . . .
C119 C 0.2942(4) 1.0101(3) 0.2160(3) 0.0511(13) Uani 1 1 d . . . . .
C120 C 0.2078(5) 1.0094(3) 0.2565(3) 0.0545(14) Uani 1 1 d . . . . .
C121 C 0.1046(4) 0.0516(4) 0.5167(3) 0.0542(14) Uani 1 1 d . . . . .
H121 H 0.038210 0.047913 0.525464 0.065 Uiso 1 1 calc R U . . .
C122 C 0.1502(4) 0.1257(4) 0.5280(2) 0.0482(12) Uani 1 1 d . . . . .
H122 H 0.115186 0.173095 0.544055 0.058 Uiso 1 1 calc R U . . .
C123 C 0.2472(4) 0.1313(4) 0.5159(2) 0.0503(13) Uani 1 1 d . . . . .
H123 H 0.278922 0.182363 0.523561 0.060 Uiso 1 1 calc R U . . .
C124 C 0.2968(4) 0.0620(5) 0.4925(3) 0.0551(14) Uani 1 1 d . . . . .
H124 H 0.363258 0.065023 0.484665 0.066 Uiso 1 1 calc R U . . .
C125 C 0.2511(4) -0.0121(4) 0.4804(3) 0.0560(14) Uani 1 1 d . . . . .
H125 H 0.285895 -0.059012 0.463669 0.067 Uiso 1 1 calc R U . . .
C126 C 0.1543(5) -0.0173(4) 0.4929(3) 0.0559(14) Uani 1 1 d . . . . .
H126 H 0.122302 -0.068118 0.485149 0.067 Uiso 1 1 calc R U . . .
C131 C 0.1304(4) 0.1519(5) 0.0324(2) 0.0571(15) Uani 1 1 d . . . . .
H131 H 0.179210 0.118376 0.047462 0.069 Uiso 1 1 calc R U . . .
C132 C 0.0561(5) 0.1056(5) 0.0208(3) 0.0619(16) Uani 1 1 d . . . . .
H132 H 0.053985 0.039983 0.027996 0.074 Uiso 1 1 calc R U . . .
C133 C -0.0153(5) 0.1543(5) -0.0013(3) 0.0634(16) Uani 1 1 d . . . . .
H133 H -0.065743 0.122131 -0.009623 0.076 Uiso 1 1 calc R U . . .
C134 C -0.0124(5) 0.2491(5) -0.0111(3) 0.0606(16) Uani 1 1 d . . . . .
H134 H -0.061312 0.282939 -0.025779 0.073 Uiso 1 1 calc R U . . .
C135 C 0.0616(5) 0.2953(4) 0.0006(3) 0.0616(16) Uani 1 1 d . . . . .
H135 H 0.063624 0.360979 -0.006246 0.074 Uiso 1 1 calc R U . . .
C136 C 0.1328(5) 0.2465(5) 0.0221(2) 0.0572(15) Uani 1 1 d . . . . .
H136 H 0.183786 0.278731 0.029723 0.069 Uiso 1 1 calc R U . . .
C141 C 0.699(3) 0.264(2) 0.2412(16) 0.110(8) Uani 0.49(3) 1 d D U P A 1
H141 H 0.724128 0.207435 0.231318 0.132 Uiso 0.49(3) 1 calc R U P A 1
C142 C 0.737(2) 0.302(3) 0.2797(16) 0.123(9) Uani 0.49(3) 1 d D U P A 1
H142 H 0.788073 0.276618 0.296734 0.147 Uiso 0.49(3) 1 calc R U P A 1
C143 C 0.692(2) 0.383(3) 0.2901(16) 0.118(8) Uani 0.49(3) 1 d D U P A 1
H143 H 0.718711 0.416448 0.313324 0.142 Uiso 0.49(3) 1 calc R U P A 1
C144 C 0.613(2) 0.423(2) 0.2718(14) 0.110(7) Uani 0.49(3) 1 d D U P A 1
H144 H 0.581169 0.473175 0.286450 0.132 Uiso 0.49(3) 1 calc R U P A 1
C145 C 0.585(2) 0.382(2) 0.2305(13) 0.110(7) Uani 0.49(3) 1 d D U P A 1
H145 H 0.537186 0.410142 0.211693 0.132 Uiso 0.49(3) 1 calc R U P A 1
C146 C 0.626(3) 0.301(2) 0.2157(17) 0.124(8) Uani 0.49(3) 1 d D U P A 1
H146 H 0.603791 0.271768 0.188654 0.149 Uiso 0.49(3) 1 calc R U P A 1
C14A C 0.7336(16) 0.2629(15) 0.2608(10) 0.082(6) Uani 0.51(3) 1 d D U P A 2
H14D H 0.780193 0.216927 0.263226 0.099 Uiso 0.51(3) 1 calc R U P A 2
C14B C 0.725(2) 0.334(2) 0.2929(13) 0.108(7) Uani 0.51(3) 1 d D U P A 2
H14E H 0.768724 0.334900 0.317205 0.130 Uiso 0.51(3) 1 calc R U P A 2
C14C C 0.659(3) 0.404(2) 0.2931(17) 0.124(8) Uani 0.51(3) 1 d D U P A 2
H14F H 0.654500 0.448342 0.317354 0.149 Uiso 0.51(3) 1 calc R U P A 2
C14D C 0.602(2) 0.401(2) 0.2542(16) 0.124(8) Uani 0.51(3) 1 d D U P A 2
H14G H 0.555279 0.447069 0.251427 0.149 Uiso 0.51(3) 1 calc R U P A 2
C14E C 0.606(2) 0.337(3) 0.2195(17) 0.124(8) Uani 0.51(3) 1 d D U P A 2
H14H H 0.567319 0.340723 0.191945 0.149 Uiso 0.51(3) 1 calc R U P A 2
C14F C 0.669(2) 0.264(2) 0.2252(12) 0.103(7) Uani 0.51(3) 1 d D U P A 2
H14I H 0.668450 0.215586 0.204234 0.124 Uiso 0.51(3) 1 calc R U P A 2
C151 C 0.448(2) 0.5496(13) 0.5390(13) 0.097(6) Uani 0.65(4) 1 d . U P B 1
H151 H 0.413890 0.582298 0.566420 0.116 Uiso 0.65(4) 1 calc R U P B 1
C152 C 0.4184(13) 0.544(2) 0.4912(15) 0.091(6) Uani 0.65(4) 1 d . U P B 1
H152 H 0.362554 0.574264 0.484023 0.109 Uiso 0.65(4) 1 calc R U P B 1
C153 C 0.465(3) 0.496(2) 0.4528(12) 0.098(7) Uani 0.65(4) 1 d . U P B 1
H153 H 0.441283 0.492109 0.419630 0.117 Uiso 0.65(4) 1 calc R U P B 1
C15A C 0.430(4) 0.551(4) 0.515(3) 0.094(9) Uiso 0.35(4) 1 d . U P B 2
H15A H 0.378338 0.588439 0.525647 0.113 Uiso 0.35(4) 1 calc R U P B 2
C15B C 0.429(4) 0.516(4) 0.470(3) 0.089(9) Uiso 0.35(4) 1 d . U P B 2
H15B H 0.378295 0.528993 0.450256 0.107 Uiso 0.35(4) 1 calc R U P B 2
C15C C 0.499(5) 0.460(4) 0.449(2) 0.096(10) Uiso 0.35(4) 1 d . U P B 2
H15C H 0.500837 0.432636 0.416043 0.115 Uiso 0.35(4) 1 calc R U P B 2
C161 C 0.5309(10) 0.5417(9) 0.0395(5) 0.128(4) Uani 1 1 d D . . . .
H161 H 0.552076 0.571445 0.066639 0.154 Uiso 1 1 calc R U . . .
C162 C 0.4664(10) 0.5821(7) 0.0095(5) 0.122(4) Uani 1 1 d D . . . .
H162 H 0.442512 0.640500 0.016640 0.147 Uiso 1 1 calc R U . . .
C163 C 0.4352(8) 0.5432(10) -0.0295(5) 0.127(4) Uani 1 1 d D . . . .
H163 H 0.390589 0.573665 -0.049921 0.153 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 1.967(4) . ?
Mg1 N1 1.980(4) . ?
Mg1 C61 2.209(5) . ?
Mg1 C65 2.668(6) . ?
Mg2 N4 1.969(4) . ?
Mg2 N3 1.979(4) . ?
Mg2 C105 2.224(5) . ?
Mg2 C106 2.658(6) . ?
Mg2 C48 2.855(4) . ?
N1 C2 1.336(6) . ?
N1 C6 1.434(6) . ?
N2 C4 1.325(6) . ?
N2 C18 1.429(6) . ?
N3 C32 1.336(6) . ?
N3 C36 1.438(5) . ?
N4 C34 1.332(6) . ?
N4 C48 1.430(6) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.393(6) . ?
C3 C4 1.416(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.506(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.409(7) . ?
C6 C7 1.420(7) . ?
C7 C8 1.378(7) . ?
C7 C12 1.503(7) . ?
C8 C9 1.381(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.525(7) . ?
C12 C13 1.474(10) . ?
C12 C14 1.523(8) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.524(8) . ?
C15 C16 1.535(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.414(7) . ?
C18 C19 1.420(7) . ?
C19 C20 1.380(8) . ?
C19 C24 1.531(8) . ?
C20 C21 1.381(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(7) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(8) . ?
C24 C26 1.515(8) . ?
C24 C25 1.537(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.513(9) . ?
C27 C28 1.523(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.510(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.409(6) . ?
C33 C34 1.392(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.508(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.398(7) . ?
C36 C37 1.419(7) . ?
C37 C38 1.383(7) . ?
C37 C42 1.521(7) . ?
C38 C39 1.381(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(7) . ?
C40 H40 0.9500 . ?
C41 C45 1.524(8) . ?
C42 C44 1.532(7) . ?
C42 C43 1.543(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.520(8) . ?
C45 C46 1.524(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.408(6) . ?
C48 C49 1.415(6) . ?
C49 C50 1.384(7) . ?
C49 C54 1.522(7) . ?
C50 C51 1.390(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(7) . ?
C52 H52 0.9500 . ?
C53 C57 1.525(7) . ?
C54 C55 1.511(8) . ?
C54 C56 1.519(7) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.519(8) . ?
C57 C58 1.521(8) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C65 1.449(8) . ?
C61 C66 1.459(7) . ?
C61 C62 1.476(8) . ?
C62 C69 1.410(8) . ?
C62 C63 1.432(7) . ?
C63 C72 1.386(7) . ?
C63 C64 1.442(7) . ?
C64 C75 1.377(8) . ?
C64 C65 1.446(7) . ?
C65 C78 1.416(8) . ?
C66 C67 1.410(8) . ?
C66 C80 1.460(8) . ?
C67 C68 1.434(8) . ?
C67 C81 1.456(8) . ?
C68 C84 1.410(8) . ?
C68 C69 1.446(7) . ?
C69 C70 1.433(8) . ?
C70 C71 1.400(7) . ?
C70 C85 1.453(7) . ?
C71 C88 1.440(8) . ?
C71 C72 1.441(7) . ?
C72 C73 1.436(8) . ?
C73 C74 1.393(8) . ?
C73 C89 1.452(7) . ?
C74 C92 1.438(8) . ?
C74 C75 1.454(8) . ?
C75 C76 1.453(8) . ?
C76 C77 1.399(8) . ?
C76 C93 1.424(9) . ?
C77 C78 1.428(9) . ?
C77 C96 1.448(9) . ?
C78 C79 1.453(8) . ?
C79 C80 1.387(9) . ?
C79 C97 1.430(9) . ?
C80 C100 1.445(7) . ?
C81 C82 1.385(7) . ?
C81 C100 1.455(8) . ?
C82 C102 1.433(8) . ?
C82 C83 1.467(8) . ?
C83 C104 1.386(8) . ?
C83 C84 1.428(8) . ?
C84 C85 1.452(8) . ?
C85 C86 1.389(8) . ?
C86 C87 1.447(7) . ?
C86 C105 1.466(8) . ?
C87 C88 1.398(7) . ?
C87 C107 1.422(8) . ?
C88 C89 1.439(8) . ?
C89 C90 1.389(8) . ?
C90 C108 1.440(8) . ?
C90 C91 1.453(9) . ?
C91 C92 1.388(8) . ?
C91 C110 1.444(9) . ?
C92 C93 1.466(9) . ?
C93 C94 1.405(9) . ?
C94 C111 1.425(10) . ?
C94 C95 1.466(10) . ?
C95 C96 1.387(9) . ?
C95 C113 1.441(9) . ?
C96 C97 1.455(9) . ?
C97 C98 1.403(8) . ?
C98 C114 1.439(9) . ?
C98 C99 1.447(9) . ?
C99 C100 1.384(8) . ?
C99 C101 1.449(7) . ?
C101 C102 1.407(8) . ?
C101 C115 1.455(9) . ?
C102 C103 1.456(7) . ?
C103 C117 1.378(8) . ?
C103 C104 1.458(8) . ?
C104 C105 1.456(7) . ?
C105 C106 1.456(8) . ?
C106 C118 1.399(8) . ?
C106 C107 1.448(8) . ?
C107 C108 1.388(8) . ?
C108 C109 1.457(9) . ?
C109 C119 1.412(8) . ?
C109 C110 1.442(9) . ?
C110 C111 1.399(10) . ?
C111 C112 1.451(10) . ?
C112 C120 1.392(9) . ?
C112 C113 1.453(10) . ?
C113 C114 1.387(9) . ?
C114 C115 1.460(9) . ?
C115 C116 1.376(8) . ?
C116 C117 1.446(8) . ?
C116 C120 1.461(9) . ?
C117 C118 1.469(8) . ?
C118 C119 1.420(9) . ?
C119 C120 1.446(9) . ?
C121 C122 1.376(8) . ?
C121 C126 1.379(9) . ?
C121 H121 0.9500 . ?
C122 C123 1.388(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.387(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.385(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.368(9) . ?
C131 C132 1.384(10) . ?
C131 H131 0.9500 . ?
C132 C133 1.389(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.372(10) . ?
C133 H133 0.9500 . ?
C134 C135 1.380(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.381(9) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.379(19) . ?
C141 C146 1.386(19) . ?
C141 H141 0.9500 . ?
C142 C143 1.389(19) . ?
C142 H142 0.9500 . ?
C143 C144 1.391(19) . ?
C143 H143 0.9500 . ?
C144 C145 1.378(17) . ?
C144 H144 0.9500 . ?
C145 C146 1.394(19) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C14A C14F 1.385(17) . ?
C14A C14B 1.400(18) . ?
C14A H14D 0.9500 . ?
C14B C14C 1.382(18) . ?
C14B H14E 0.9500 . ?
C14C C14D 1.385(19) . ?
C14C H14F 0.9500 . ?
C14D C14E 1.363(19) . ?
C14D H14G 0.9500 . ?
C14E C14F 1.394(19) . ?
C14E H14H 0.9500 . ?
C14F H14I 0.9500 . ?
C151 C152 1.33(3) . ?
C151 C153 1.45(3) 2_666 ?
C151 H151 0.9500 . ?
C152 C153 1.34(3) . ?
C152 H152 0.9500 . ?
C153 H153 0.9500 . ?
C15A C15B 1.29(6) . ?
C15A C15C 1.48(6) 2_666 ?
C15A H15A 0.9500 . ?
C15B C15C 1.37(6) . ?
C15B H15B 0.9500 . ?
C15C H15C 0.9500 . ?
C161 C162 1.360(14) . ?
C161 C163 1.376(11) 2_665 ?
C161 H161 0.9500 . ?
C162 C163 1.339(13) . ?
C162 H162 0.9500 . ?
C163 H163 0.9500 . ?

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
N2 Mg1 N1 96.87(16) . . ?
N2 Mg1 C61 126.34(18) . . ?
N1 Mg1 C61 136.67(18) . . ?
N2 Mg1 C65 137.47(17) . . ?
N1 Mg1 C65 112.35(17) . . ?
C61 Mg1 C65 32.90(18) . . ?
N4 Mg2 N3 95.94(16) . . ?
N4 Mg2 C105 127.95(18) . . ?
N3 Mg2 C105 136.08(18) . . ?
N4 Mg2 C106 137.90(17) . . ?
N3 Mg2 C106 112.76(16) . . ?
C105 Mg2 C106 33.23(18) . . ?
N4 Mg2 C48 27.41(13) . . ?
N3 Mg2 C48 123.34(15) . . ?
C105 Mg2 C48 100.56(16) . . ?
C106 Mg2 C48 116.51(15) . . ?
C2 N1 C6 122.6(4) . . ?
C2 N1 Mg1 122.4(3) . . ?
C6 N1 Mg1 115.0(3) . . ?
C4 N2 C18 122.0(4) . . ?
C4 N2 Mg1 123.3(3) . . ?
C18 N2 Mg1 114.6(3) . . ?
C32 N3 C36 120.9(4) . . ?
C32 N3 Mg2 123.4(3) . . ?
C36 N3 Mg2 115.6(3) . . ?
C34 N4 C48 123.1(4) . . ?
C34 N4 Mg2 123.7(3) . . ?
C48 N4 Mg2 113.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.8(4) . . ?
N1 C2 C1 120.0(4) . . ?
C3 C2 C1 116.1(4) . . ?
C2 C3 C4 130.4(4) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 123.2(4) . . ?
N2 C4 C5 120.8(4) . . ?
C3 C4 C5 116.1(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.0(4) . . ?
C11 C6 N1 120.6(4) . . ?
C7 C6 N1 118.0(4) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C12 120.5(5) . . ?
C6 C7 C12 120.9(4) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C6 117.5(5) . . ?
C10 C11 C15 120.8(5) . . ?
C6 C11 C15 121.7(4) . . ?
C13 C12 C7 111.8(5) . . ?
C13 C12 C14 110.3(5) . . ?
C7 C12 C14 114.5(5) . . ?
C13 C12 H12 106.5 . . ?
C7 C12 H12 106.5 . . ?
C14 C12 H12 106.5 . . ?
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 . . ?
C17 C15 C11 111.3(5) . . ?
C17 C15 C16 110.4(5) . . ?
C11 C15 C16 111.5(5) . . ?
C17 C15 H15 107.8 . . ?
C11 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.3(4) . . ?
C23 C18 N2 119.5(5) . . ?
C19 C18 N2 118.6(4) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C24 121.3(5) . . ?
C18 C19 C24 120.4(4) . . ?
C19 C20 C21 121.5(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 118.0(5) . . ?
C22 C23 C27 119.8(5) . . ?
C18 C23 C27 122.1(4) . . ?
C26 C24 C19 113.9(5) . . ?
C26 C24 C25 109.5(5) . . ?
C19 C24 C25 112.8(5) . . ?
C26 C24 H24 106.7 . . ?
C19 C24 H24 106.7 . . ?
C25 C24 H24 106.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 110.4(5) . . ?
C29 C27 C28 110.5(6) . . ?
C23 C27 C28 113.1(5) . . ?
C29 C27 H27 107.5 . . ?
C23 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
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 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 123.2(4) . . ?
N3 C32 C31 120.5(4) . . ?
C33 C32 C31 116.3(4) . . ?
C34 C33 C32 130.0(4) . . ?
C34 C33 H33 115.0 . . ?
C32 C33 H33 115.0 . . ?
N4 C34 C33 123.8(4) . . ?
N4 C34 C35 118.8(4) . . ?
C33 C34 C35 117.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.6(4) . . ?
C41 C36 N3 121.0(4) . . ?
C37 C36 N3 117.9(4) . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 C42 121.4(5) . . ?
C36 C37 C42 120.3(4) . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.4(5) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 118.5(5) . . ?
C40 C41 C45 119.0(5) . . ?
C36 C41 C45 122.5(4) . . ?
C37 C42 C44 114.1(4) . . ?
C37 C42 C43 112.7(4) . . ?
C44 C42 C43 109.6(4) . . ?
C37 C42 H42 106.7 . . ?
C44 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 110.8(5) . . ?
C47 C45 C41 111.1(5) . . ?
C46 C45 C41 112.3(5) . . ?
C47 C45 H45 107.5 . . ?
C46 C45 H45 107.5 . . ?
C41 C45 H45 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 121.4(4) . . ?
C53 C48 N4 119.0(4) . . ?
C49 C48 N4 119.1(4) . . ?
C53 C48 Mg2 104.7(3) . . ?
C49 C48 Mg2 114.6(3) . . ?
N4 C48 Mg2 39.33(18) . . ?
C50 C49 C48 117.5(4) . . ?
C50 C49 C54 121.6(4) . . ?
C48 C49 C54 120.9(4) . . ?
C49 C50 C51 121.7(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C48 118.1(4) . . ?
C52 C53 C57 121.0(4) . . ?
C48 C53 C57 120.9(4) . . ?
C55 C54 C56 111.0(5) . . ?
C55 C54 C49 112.7(4) . . ?
C56 C54 C49 111.4(4) . . ?
C55 C54 H54 107.1 . . ?
C56 C54 H54 107.1 . . ?
C49 C54 H54 107.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 110.4(5) . . ?
C59 C57 C53 111.3(4) . . ?
C58 C57 C53 112.0(4) . . ?
C59 C57 H57 107.7 . . ?
C58 C57 H57 107.7 . . ?
C53 C57 H57 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C61 C66 117.6(5) . . ?
C65 C61 C62 104.9(4) . . ?
C66 C61 C62 116.5(5) . . ?
C65 C61 Mg1 91.2(3) . . ?
C66 C61 Mg1 119.6(3) . . ?
C62 C61 Mg1 103.3(3) . . ?
C69 C62 C63 120.1(5) . . ?
C69 C62 C61 121.1(5) . . ?
C63 C62 C61 109.3(5) . . ?
C72 C63 C62 121.0(5) . . ?
C72 C63 C64 120.6(5) . . ?
C62 C63 C64 108.0(4) . . ?
C75 C64 C63 120.4(5) . . ?
C75 C64 C65 121.4(5) . . ?
C63 C64 C65 107.5(5) . . ?
C78 C65 C64 118.9(5) . . ?
C78 C65 C61 121.7(5) . . ?
C64 C65 C61 109.8(5) . . ?
C78 C65 Mg1 127.3(4) . . ?
C64 C65 Mg1 107.4(3) . . ?
C61 C65 Mg1 55.9(3) . . ?
C67 C66 C61 121.4(5) . . ?
C67 C66 C80 108.5(5) . . ?
C61 C66 C80 119.6(5) . . ?
C66 C67 C68 121.0(5) . . ?
C66 C67 C81 108.3(5) . . ?
C68 C67 C81 119.2(5) . . ?
C84 C68 C67 119.9(5) . . ?
C84 C68 C69 108.1(5) . . ?
C67 C68 C69 119.0(5) . . ?
C62 C69 C70 118.6(5) . . ?
C62 C69 C68 120.6(5) . . ?
C70 C69 C68 109.3(5) . . ?
C71 C70 C69 121.1(5) . . ?
C71 C70 C85 120.9(5) . . ?
C69 C70 C85 106.2(4) . . ?
C70 C71 C88 119.1(5) . . ?
C70 C71 C72 119.7(5) . . ?
C88 C71 C72 108.0(5) . . ?
C63 C72 C73 119.6(5) . . ?
C63 C72 C71 119.4(5) . . ?
C73 C72 C71 108.3(5) . . ?
C74 C73 C72 119.7(5) . . ?
C74 C73 C89 120.4(5) . . ?
C72 C73 C89 107.7(5) . . ?
C73 C74 C92 119.6(5) . . ?
C73 C74 C75 120.6(5) . . ?
C92 C74 C75 107.9(5) . . ?
C64 C75 C76 119.8(5) . . ?
C64 C75 C74 119.0(5) . . ?
C76 C75 C74 108.2(5) . . ?
C77 C76 C93 120.7(6) . . ?
C77 C76 C75 119.1(5) . . ?
C93 C76 C75 107.7(5) . . ?
C76 C77 C78 121.3(5) . . ?
C76 C77 C96 119.4(6) . . ?
C78 C77 C96 107.1(5) . . ?
C65 C78 C77 119.5(5) . . ?
C65 C78 C79 119.1(5) . . ?
C77 C78 C79 109.3(5) . . ?
C80 C79 C97 119.8(5) . . ?
C80 C79 C78 121.0(5) . . ?
C97 C79 C78 107.3(5) . . ?
C79 C80 C100 120.1(5) . . ?
C79 C80 C66 120.5(5) . . ?
C100 C80 C66 108.1(5) . . ?
C82 C81 C100 119.9(5) . . ?
C82 C81 C67 120.4(5) . . ?
C100 C81 C67 108.1(5) . . ?
C81 C82 C102 119.8(5) . . ?
C81 C82 C83 120.8(5) . . ?
C102 C82 C83 107.7(4) . . ?
C104 C83 C84 121.1(5) . . ?
C104 C83 C82 108.8(5) . . ?
C84 C83 C82 118.0(5) . . ?
C68 C84 C83 121.6(5) . . ?
C68 C84 C85 108.0(5) . . ?
C83 C84 C85 118.1(5) . . ?
C86 C85 C84 121.0(5) . . ?
C86 C85 C70 119.1(5) . . ?
C84 C85 C70 108.5(5) . . ?
C85 C86 C87 120.6(5) . . ?
C85 C86 C105 121.2(5) . . ?
C87 C86 C105 108.6(5) . . ?
C88 C87 C107 121.0(5) . . ?
C88 C87 C86 119.6(5) . . ?
C107 C87 C86 108.3(5) . . ?
C87 C88 C89 118.8(5) . . ?
C87 C88 C71 120.6(5) . . ?
C89 C88 C71 108.1(5) . . ?
C90 C89 C88 120.3(5) . . ?
C90 C89 C73 119.5(5) . . ?
C88 C89 C73 107.9(5) . . ?
C89 C90 C108 120.2(5) . . ?
C89 C90 C91 120.2(5) . . ?
C108 C90 C91 108.3(5) . . ?
C92 C91 C110 120.5(6) . . ?
C92 C91 C90 119.6(5) . . ?
C110 C91 C90 107.6(5) . . ?
C91 C92 C74 120.7(5) . . ?
C91 C92 C93 120.0(6) . . ?
C74 C92 C93 107.4(5) . . ?
C94 C93 C76 120.6(6) . . ?
C94 C93 C92 118.6(6) . . ?
C76 C93 C92 108.8(5) . . ?
C93 C94 C111 121.0(6) . . ?
C93 C94 C95 118.7(6) . . ?
C111 C94 C95 108.2(6) . . ?
C96 C95 C113 120.7(6) . . ?
C96 C95 C94 120.1(6) . . ?
C113 C95 C94 108.1(6) . . ?
C95 C96 C77 120.4(6) . . ?
C95 C96 C97 119.5(6) . . ?
C77 C96 C97 108.2(6) . . ?
C98 C97 C79 120.7(6) . . ?
C98 C97 C96 119.4(6) . . ?
C79 C97 C96 108.0(5) . . ?
C97 C98 C114 120.3(6) . . ?
C97 C98 C99 119.0(6) . . ?
C114 C98 C99 108.1(5) . . ?
C100 C99 C98 120.2(5) . . ?
C100 C99 C101 119.6(5) . . ?
C98 C99 C101 108.1(5) . . ?
C99 C100 C80 120.2(5) . . ?
C99 C100 C81 120.6(5) . . ?
C80 C100 C81 107.0(5) . . ?
C102 C101 C99 119.3(5) . . ?
C102 C101 C115 119.7(5) . . ?
C99 C101 C115 108.3(5) . . ?
C101 C102 C82 120.7(5) . . ?
C101 C102 C103 119.7(5) . . ?
C82 C102 C103 107.3(5) . . ?
C117 C103 C102 119.7(5) . . ?
C117 C103 C104 121.2(5) . . ?
C102 C103 C104 107.5(5) . . ?
C83 C104 C105 122.1(5) . . ?
C83 C104 C103 108.7(4) . . ?
C105 C104 C103 119.0(5) . . ?
C104 C105 C106 117.9(5) . . ?
C104 C105 C86 116.0(5) . . ?
C106 C105 C86 105.6(4) . . ?
C104 C105 Mg2 116.6(3) . . ?
C106 C105 Mg2 90.0(3) . . ?
C86 C105 Mg2 107.4(3) . . ?
C118 C106 C107 119.2(5) . . ?
C118 C106 C105 121.9(5) . . ?
C107 C106 C105 108.9(5) . . ?
C118 C106 Mg2 124.4(4) . . ?
C107 C106 Mg2 109.9(4) . . ?
C105 C106 Mg2 56.8(3) . . ?
C108 C107 C87 120.2(5) . . ?
C108 C107 C106 120.6(5) . . ?
C87 C107 C106 108.2(5) . . ?
C107 C108 C90 119.5(5) . . ?
C107 C108 C109 120.0(5) . . ?
C90 C108 C109 107.9(5) . . ?
C119 C109 C110 120.6(6) . . ?
C119 C109 C108 119.0(5) . . ?
C110 C109 C108 107.7(5) . . ?
C111 C110 C109 119.8(6) . . ?
C111 C110 C91 119.8(6) . . ?
C109 C110 C91 108.5(6) . . ?
C110 C111 C94 120.2(6) . . ?
C110 C111 C112 119.9(6) . . ?
C94 C111 C112 107.9(6) . . ?
C120 C112 C111 120.1(6) . . ?
C120 C112 C113 119.6(6) . . ?
C111 C112 C113 108.6(6) . . ?
C114 C113 C95 120.0(6) . . ?
C114 C113 C112 120.4(6) . . ?
C95 C113 C112 107.2(6) . . ?
C113 C114 C98 120.0(6) . . ?
C113 C114 C115 119.7(6) . . ?
C98 C114 C115 108.5(5) . . ?
C116 C115 C101 119.8(5) . . ?
C116 C115 C114 120.1(6) . . ?
C101 C115 C114 107.0(5) . . ?
C115 C116 C117 120.6(5) . . ?
C115 C116 C120 120.2(6) . . ?
C117 C116 C120 107.0(5) . . ?
C103 C117 C116 120.6(5) . . ?
C103 C117 C118 120.7(5) . . ?
C116 C117 C118 107.7(5) . . ?
C106 C118 C119 120.8(5) . . ?
C106 C118 C117 118.9(5) . . ?
C119 C118 C117 108.6(5) . . ?
C109 C119 C118 120.5(5) . . ?
C109 C119 C120 119.0(6) . . ?
C118 C119 C120 108.1(5) . . ?
C112 C120 C119 120.6(6) . . ?
C112 C120 C116 119.9(6) . . ?
C119 C120 C116 108.6(5) . . ?
C122 C121 C126 120.7(6) . . ?
C122 C121 H121 119.7 . . ?
C126 C121 H121 119.7 . . ?
C121 C122 C123 120.1(5) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C124 C123 C122 119.2(6) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C123 C124 C125 120.9(6) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C126 C125 C124 119.5(5) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 H125 120.3 . . ?
C121 C126 C125 119.7(6) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C136 C131 C132 119.3(6) . . ?
C136 C131 H131 120.4 . . ?
C132 C131 H131 120.4 . . ?
C131 C132 C133 120.6(6) . . ?
C131 C132 H132 119.7 . . ?
C133 C132 H132 119.7 . . ?
C134 C133 C132 119.5(6) . . ?
C134 C133 H133 120.3 . . ?
C132 C133 H133 120.3 . . ?
C133 C134 C135 119.9(6) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 C136 120.3(6) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 120.4(6) . . ?
C131 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C142 C141 C146 125(3) . . ?
C142 C141 H141 117.4 . . ?
C146 C141 H141 117.4 . . ?
C141 C142 C143 110(3) . . ?
C141 C142 H142 125.0 . . ?
C143 C142 H142 125.0 . . ?
C142 C143 C144 130(3) . . ?
C142 C143 H143 114.8 . . ?
C144 C143 H143 114.8 . . ?
C145 C144 C143 114(3) . . ?
C145 C144 H144 123.2 . . ?
C143 C144 H144 123.2 . . ?
C144 C145 C146 121(3) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 H145 119.5 . . ?
C141 C146 C145 119(3) . . ?
C141 C146 H146 120.5 . . ?
C145 C146 H146 120.5 . . ?
C14F C14A C14B 115(3) . . ?
C14F C14A H14D 122.5 . . ?
C14B C14A H14D 122.5 . . ?
C14C C14B C14A 127(3) . . ?
C14C C14B H14E 116.4 . . ?
C14A C14B H14E 116.4 . . ?
C14B C14C C14D 113(3) . . ?
C14B C14C H14F 123.6 . . ?
C14D C14C H14F 123.6 . . ?
C14E C14D C14C 125(3) . . ?
C14E C14D H14G 117.7 . . ?
C14C C14D H14G 117.7 . . ?
C14D C14E C14F 119(3) . . ?
C14D C14E H14H 120.6 . . ?
C14F C14E H14H 120.6 . . ?
C14A C14F C14E 121(3) . . ?
C14A C14F H14I 119.5 . . ?
C14E C14F H14I 119.5 . . ?
C152 C151 C153 117.0(18) . 2_666 ?
C152 C151 H151 121.5 . . ?
C153 C151 H151 121.5 2_666 . ?
C151 C152 C153 121.7(16) . . ?
C151 C152 H152 119.2 . . ?
C153 C152 H152 119.2 . . ?
C152 C153 C151 121.3(19) . 2_666 ?
C152 C153 H153 119.3 . . ?
C151 C153 H153 119.3 2_666 . ?
C15B C15A C15C 128(5) . 2_666 ?
C15B C15A H15A 115.9 . . ?
C15C C15A H15A 115.9 2_666 . ?
C15A C15B C15C 123(5) . . ?
C15A C15B H15B 118.7 . . ?
C15C C15B H15B 118.7 . . ?
C15B C15C H15C 125.3 . . ?
C15A C15C H15C 125.3 2_666 . ?
C162 C161 C163 118.5(11) . 2_665 ?
C162 C161 H161 120.8 . . ?
C163 C161 H161 120.8 2_665 . ?
C163 C162 C161 122.8(11) . . ?
C163 C162 H162 118.6 . . ?
C161 C162 H162 118.6 . . ?
C162 C163 C161 118.7(12) . 2_665 ?
C162 C163 H163 120.7 . . ?
C161 C163 H163 120.7 2_665 . ?

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
C6 N1 C2 C3 177.0(4) . . . . ?
Mg1 N1 C2 C3 -1.3(6) . . . . ?
C6 N1 C2 C1 -2.0(6) . . . . ?
Mg1 N1 C2 C1 179.7(3) . . . . ?
N1 C2 C3 C4 -1.5(8) . . . . ?
C1 C2 C3 C4 177.6(5) . . . . ?
C18 N2 C4 C3 179.1(4) . . . . ?
Mg1 N2 C4 C3 -3.4(7) . . . . ?
C18 N2 C4 C5 -2.3(7) . . . . ?
Mg1 N2 C4 C5 175.3(4) . . . . ?
C2 C3 C4 N2 4.1(8) . . . . ?
C2 C3 C4 C5 -174.6(5) . . . . ?
C2 N1 C6 C11 81.2(5) . . . . ?
Mg1 N1 C6 C11 -100.4(4) . . . . ?
C2 N1 C6 C7 -106.9(5) . . . . ?
Mg1 N1 C6 C7 71.6(5) . . . . ?
C11 C6 C7 C8 1.1(7) . . . . ?
N1 C6 C7 C8 -170.8(4) . . . . ?
C11 C6 C7 C12 -179.5(5) . . . . ?
N1 C6 C7 C12 8.5(7) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C12 C7 C8 C9 -178.9(5) . . . . ?
C7 C8 C9 C10 -2.0(8) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C9 C10 C11 C6 -0.4(7) . . . . ?
C9 C10 C11 C15 178.2(5) . . . . ?
C7 C6 C11 C10 -1.2(7) . . . . ?
N1 C6 C11 C10 170.6(4) . . . . ?
C7 C6 C11 C15 -179.7(4) . . . . ?
N1 C6 C11 C15 -8.0(7) . . . . ?
C8 C7 C12 C13 -100.4(7) . . . . ?
C6 C7 C12 C13 80.3(7) . . . . ?
C8 C7 C12 C14 26.1(8) . . . . ?
C6 C7 C12 C14 -153.3(5) . . . . ?
C10 C11 C15 C17 -71.2(6) . . . . ?
C6 C11 C15 C17 107.3(6) . . . . ?
C10 C11 C15 C16 52.6(7) . . . . ?
C6 C11 C15 C16 -128.9(5) . . . . ?
C4 N2 C18 C23 -78.4(6) . . . . ?
Mg1 N2 C18 C23 103.8(4) . . . . ?
C4 N2 C18 C19 110.9(5) . . . . ?
Mg1 N2 C18 C19 -66.9(5) . . . . ?
C23 C18 C19 C20 2.2(7) . . . . ?
N2 C18 C19 C20 172.8(4) . . . . ?
C23 C18 C19 C24 -177.1(4) . . . . ?
N2 C18 C19 C24 -6.6(7) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C24 C19 C20 C21 177.8(5) . . . . ?
C19 C20 C21 C22 -0.1(9) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
C21 C22 C23 C18 -0.3(8) . . . . ?
C21 C22 C23 C27 -176.2(5) . . . . ?
C19 C18 C23 C22 -1.3(7) . . . . ?
N2 C18 C23 C22 -171.8(4) . . . . ?
C19 C18 C23 C27 174.5(4) . . . . ?
N2 C18 C23 C27 4.0(7) . . . . ?
C20 C19 C24 C26 -11.5(7) . . . . ?
C18 C19 C24 C26 167.8(5) . . . . ?
C20 C19 C24 C25 114.1(6) . . . . ?
C18 C19 C24 C25 -66.6(6) . . . . ?
C22 C23 C27 C29 73.5(7) . . . . ?
C18 C23 C27 C29 -102.2(6) . . . . ?
C22 C23 C27 C28 -50.9(7) . . . . ?
C18 C23 C27 C28 133.4(6) . . . . ?
C36 N3 C32 C33 -179.2(4) . . . . ?
Mg2 N3 C32 C33 -2.9(6) . . . . ?
C36 N3 C32 C31 -0.4(7) . . . . ?
Mg2 N3 C32 C31 175.9(3) . . . . ?
N3 C32 C33 C34 3.8(8) . . . . ?
C31 C32 C33 C34 -175.0(5) . . . . ?
C48 N4 C34 C33 180.0(4) . . . . ?
Mg2 N4 C34 C33 0.7(6) . . . . ?
C48 N4 C34 C35 1.4(6) . . . . ?
Mg2 N4 C34 C35 -177.8(3) . . . . ?
C32 C33 C34 N4 -2.6(7) . . . . ?
C32 C33 C34 C35 176.0(5) . . . . ?
C32 N3 C36 C41 -78.6(6) . . . . ?
Mg2 N3 C36 C41 104.8(4) . . . . ?
C32 N3 C36 C37 108.9(5) . . . . ?
Mg2 N3 C36 C37 -67.7(5) . . . . ?
C41 C36 C37 C38 2.2(7) . . . . ?
N3 C36 C37 C38 174.8(4) . . . . ?
C41 C36 C37 C42 -177.6(4) . . . . ?
N3 C36 C37 C42 -5.0(6) . . . . ?
C36 C37 C38 C39 -1.0(7) . . . . ?
C42 C37 C38 C39 178.8(5) . . . . ?
C37 C38 C39 C40 -0.5(8) . . . . ?
C38 C39 C40 C41 0.8(8) . . . . ?
C39 C40 C41 C36 0.4(8) . . . . ?
C39 C40 C41 C45 -177.2(5) . . . . ?
C37 C36 C41 C40 -1.9(7) . . . . ?
N3 C36 C41 C40 -174.2(4) . . . . ?
C37 C36 C41 C45 175.6(4) . . . . ?
N3 C36 C41 C45 3.2(7) . . . . ?
C38 C37 C42 C44 -16.0(6) . . . . ?
C36 C37 C42 C44 163.7(4) . . . . ?
C38 C37 C42 C43 109.8(5) . . . . ?
C36 C37 C42 C43 -70.4(6) . . . . ?
C40 C41 C45 C47 68.5(6) . . . . ?
C36 C41 C45 C47 -108.9(6) . . . . ?
C40 C41 C45 C46 -56.1(7) . . . . ?
C36 C41 C45 C46 126.4(5) . . . . ?
C34 N4 C48 C53 -101.8(5) . . . . ?
Mg2 N4 C48 C53 77.5(4) . . . . ?
C34 N4 C48 C49 86.6(5) . . . . ?
Mg2 N4 C48 C49 -94.1(4) . . . . ?
C34 N4 C48 Mg2 -179.3(5) . . . . ?
C53 C48 C49 C50 -4.8(6) . . . . ?
N4 C48 C49 C50 166.6(4) . . . . ?
Mg2 C48 C49 C50 122.6(4) . . . . ?
C53 C48 C49 C54 175.9(4) . . . . ?
N4 C48 C49 C54 -12.7(6) . . . . ?
Mg2 C48 C49 C54 -56.7(5) . . . . ?
C48 C49 C50 C51 0.9(7) . . . . ?
C54 C49 C50 C51 -179.8(5) . . . . ?
C49 C50 C51 C52 2.2(8) . . . . ?
C50 C51 C52 C53 -1.4(8) . . . . ?
C51 C52 C53 C48 -2.4(7) . . . . ?
C51 C52 C53 C57 177.0(5) . . . . ?
C49 C48 C53 C52 5.5(6) . . . . ?
N4 C48 C53 C52 -165.9(4) . . . . ?
Mg2 C48 C53 C52 -126.1(4) . . . . ?
C49 C48 C53 C57 -173.8(4) . . . . ?
N4 C48 C53 C57 14.8(6) . . . . ?
Mg2 C48 C53 C57 54.5(5) . . . . ?
C50 C49 C54 C55 48.4(6) . . . . ?
C48 C49 C54 C55 -132.3(5) . . . . ?
C50 C49 C54 C56 -77.1(6) . . . . ?
C48 C49 C54 C56 102.2(6) . . . . ?
C52 C53 C57 C59 72.1(6) . . . . ?
C48 C53 C57 C59 -108.6(5) . . . . ?
C52 C53 C57 C58 -52.0(6) . . . . ?
C48 C53 C57 C58 127.3(5) . . . . ?
C65 C61 C62 C69 140.4(5) . . . . ?
C66 C61 C62 C69 8.4(7) . . . . ?
Mg1 C61 C62 C69 -124.7(4) . . . . ?
C65 C61 C62 C63 -6.0(5) . . . . ?
C66 C61 C62 C63 -138.0(5) . . . . ?
Mg1 C61 C62 C63 88.9(4) . . . . ?
C69 C62 C63 C72 2.1(7) . . . . ?
C61 C62 C63 C72 148.9(4) . . . . ?
C69 C62 C63 C64 -142.9(5) . . . . ?
C61 C62 C63 C64 3.8(5) . . . . ?
C72 C63 C64 C75 -0.4(7) . . . . ?
C62 C63 C64 C75 144.9(5) . . . . ?
C72 C63 C64 C65 -145.3(4) . . . . ?
C62 C63 C64 C65 -0.1(5) . . . . ?
C75 C64 C65 C78 -1.6(7) . . . . ?
C63 C64 C65 C78 143.0(5) . . . . ?
C75 C64 C65 C61 -148.4(5) . . . . ?
C63 C64 C65 C61 -3.8(5) . . . . ?
C75 C64 C65 Mg1 152.4(4) . . . . ?
C63 C64 C65 Mg1 -63.0(4) . . . . ?
C66 C61 C65 C78 -8.4(7) . . . . ?
C62 C61 C65 C78 -139.7(5) . . . . ?
Mg1 C61 C65 C78 116.2(4) . . . . ?
C66 C61 C65 C64 137.3(5) . . . . ?
C62 C61 C65 C64 6.0(5) . . . . ?
Mg1 C61 C65 C64 -98.1(4) . . . . ?
C66 C61 C65 Mg1 -124.6(5) . . . . ?
C62 C61 C65 Mg1 104.1(4) . . . . ?
C65 C61 C66 C67 -133.2(5) . . . . ?
C62 C61 C66 C67 -7.4(7) . . . . ?
Mg1 C61 C66 C67 117.9(5) . . . . ?
C65 C61 C66 C80 7.5(7) . . . . ?
C62 C61 C66 C80 133.3(5) . . . . ?
Mg1 C61 C66 C80 -101.5(5) . . . . ?
C61 C66 C67 C68 2.5(7) . . . . ?
C80 C66 C67 C68 -142.0(5) . . . . ?
C61 C66 C67 C81 145.5(5) . . . . ?
C80 C66 C67 C81 1.0(5) . . . . ?
C66 C67 C68 C84 138.5(5) . . . . ?
C81 C67 C68 C84 -0.6(7) . . . . ?
C66 C67 C68 C69 1.7(7) . . . . ?
C81 C67 C68 C69 -137.4(5) . . . . ?
C63 C62 C69 C70 -1.1(7) . . . . ?
C61 C62 C69 C70 -144.0(5) . . . . ?
C63 C62 C69 C68 138.3(5) . . . . ?
C61 C62 C69 C68 -4.6(7) . . . . ?
C84 C68 C69 C62 -142.0(5) . . . . ?
C67 C68 C69 C62 -0.6(7) . . . . ?
C84 C68 C69 C70 0.8(5) . . . . ?
C67 C68 C69 C70 142.1(5) . . . . ?
C62 C69 C70 C71 -0.5(7) . . . . ?
C68 C69 C70 C71 -144.0(5) . . . . ?
C62 C69 C70 C85 142.7(4) . . . . ?
C68 C69 C70 C85 -0.9(5) . . . . ?
C69 C70 C71 C88 137.4(5) . . . . ?
C85 C70 C71 C88 -0.4(7) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C85 C70 C71 C72 -136.7(5) . . . . ?
C62 C63 C72 C73 -138.9(5) . . . . ?
C64 C63 C72 C73 1.9(6) . . . . ?
C62 C63 C72 C71 -1.5(7) . . . . ?
C64 C63 C72 C71 139.3(5) . . . . ?
C70 C71 C72 C63 -0.1(7) . . . . ?
C88 C71 C72 C63 -140.7(4) . . . . ?
C70 C71 C72 C73 141.6(5) . . . . ?
C88 C71 C72 C73 1.0(5) . . . . ?
C63 C72 C73 C74 -1.7(7) . . . . ?
C71 C72 C73 C74 -143.3(5) . . . . ?
C63 C72 C73 C89 140.9(4) . . . . ?
C71 C72 C73 C89 -0.7(5) . . . . ?
C72 C73 C74 C92 138.3(5) . . . . ?
C89 C73 C74 C92 0.5(7) . . . . ?
C72 C73 C74 C75 0.1(7) . . . . ?
C89 C73 C74 C75 -137.8(5) . . . . ?
C63 C64 C75 C76 -138.0(5) . . . . ?
C65 C64 C75 C76 2.1(7) . . . . ?
C63 C64 C75 C74 -1.2(7) . . . . ?
C65 C64 C75 C74 138.8(5) . . . . ?
C73 C74 C75 C64 1.4(7) . . . . ?
C92 C74 C75 C64 -141.1(5) . . . . ?
C73 C74 C75 C76 142.7(5) . . . . ?
C92 C74 C75 C76 0.1(5) . . . . ?
C64 C75 C76 C77 -1.6(7) . . . . ?
C74 C75 C76 C77 -142.5(5) . . . . ?
C64 C75 C76 C93 140.7(5) . . . . ?
C74 C75 C76 C93 -0.2(5) . . . . ?
C93 C76 C77 C78 -136.8(5) . . . . ?
C75 C76 C77 C78 0.6(8) . . . . ?
C93 C76 C77 C96 0.8(7) . . . . ?
C75 C76 C77 C96 138.2(5) . . . . ?
C64 C65 C78 C77 0.5(7) . . . . ?
C61 C65 C78 C77 143.2(5) . . . . ?
Mg1 C65 C78 C77 -147.8(4) . . . . ?
C64 C65 C78 C79 -138.0(5) . . . . ?
C61 C65 C78 C79 4.7(7) . . . . ?
Mg1 C65 C78 C79 73.7(6) . . . . ?
C76 C77 C78 C65 0.0(8) . . . . ?
C96 C77 C78 C65 -142.1(5) . . . . ?
C76 C77 C78 C79 142.1(5) . . . . ?
C96 C77 C78 C79 0.0(6) . . . . ?
C65 C78 C79 C80 0.1(8) . . . . ?
C77 C78 C79 C80 -142.2(5) . . . . ?
C65 C78 C79 C97 142.8(5) . . . . ?
C77 C78 C79 C97 0.5(6) . . . . ?
C97 C79 C80 C100 0.2(7) . . . . ?
C78 C79 C80 C100 138.4(5) . . . . ?
C97 C79 C80 C66 -139.1(5) . . . . ?
C78 C79 C80 C66 -0.8(8) . . . . ?
C67 C66 C80 C79 142.2(5) . . . . ?
C61 C66 C80 C79 -3.0(7) . . . . ?
C67 C66 C80 C100 -1.4(6) . . . . ?
C61 C66 C80 C100 -146.6(4) . . . . ?
C66 C67 C81 C82 -143.4(5) . . . . ?
C68 C67 C81 C82 0.4(7) . . . . ?
C66 C67 C81 C100 -0.3(5) . . . . ?
C68 C67 C81 C100 143.5(5) . . . . ?
C100 C81 C82 C102 0.0(7) . . . . ?
C67 C81 C82 C102 138.9(5) . . . . ?
C100 C81 C82 C83 -138.6(5) . . . . ?
C67 C81 C82 C83 0.3(7) . . . . ?
C81 C82 C83 C104 142.4(5) . . . . ?
C102 C82 C83 C104 -0.5(5) . . . . ?
C81 C82 C83 C84 -0.6(7) . . . . ?
C102 C82 C83 C84 -143.6(4) . . . . ?
C67 C68 C84 C83 0.2(7) . . . . ?
C69 C68 C84 C83 141.2(5) . . . . ?
C67 C68 C84 C85 -141.2(5) . . . . ?
C69 C68 C84 C85 -0.3(5) . . . . ?
C104 C83 C84 C68 -138.0(5) . . . . ?
C82 C83 C84 C68 0.4(7) . . . . ?
C104 C83 C84 C85 -0.2(7) . . . . ?
C82 C83 C84 C85 138.1(5) . . . . ?
C68 C84 C85 C86 142.8(5) . . . . ?
C83 C84 C85 C86 -0.2(7) . . . . ?
C68 C84 C85 C70 -0.3(5) . . . . ?
C83 C84 C85 C70 -143.3(5) . . . . ?
C71 C70 C85 C86 0.0(7) . . . . ?
C69 C70 C85 C86 -143.2(4) . . . . ?
C71 C70 C85 C84 144.0(5) . . . . ?
C69 C70 C85 C84 0.7(5) . . . . ?
C84 C85 C86 C87 -138.2(5) . . . . ?
C70 C85 C86 C87 1.1(7) . . . . ?
C84 C85 C86 C105 4.2(7) . . . . ?
C70 C85 C86 C105 143.5(5) . . . . ?
C85 C86 C87 C88 -1.9(7) . . . . ?
C105 C86 C87 C88 -148.5(5) . . . . ?
C85 C86 C87 C107 142.4(5) . . . . ?
C105 C86 C87 C107 -4.2(5) . . . . ?
C107 C87 C88 C89 -0.7(7) . . . . ?
C86 C87 C88 C89 139.0(5) . . . . ?
C107 C87 C88 C71 -138.2(5) . . . . ?
C86 C87 C88 C71 1.6(7) . . . . ?
C70 C71 C88 C87 -0.4(7) . . . . ?
C72 C71 C88 C87 140.5(5) . . . . ?
C70 C71 C88 C89 -141.8(5) . . . . ?
C72 C71 C88 C89 -0.9(5) . . . . ?
C87 C88 C89 C90 0.2(7) . . . . ?
C71 C88 C89 C90 142.5(5) . . . . ?
C87 C88 C89 C73 -141.8(4) . . . . ?
C71 C88 C89 C73 0.5(5) . . . . ?
C74 C73 C89 C90 0.1(7) . . . . ?
C72 C73 C89 C90 -142.2(5) . . . . ?
C74 C73 C89 C88 142.4(5) . . . . ?
C72 C73 C89 C88 0.1(5) . . . . ?
C88 C89 C90 C108 1.0(7) . . . . ?
C73 C89 C90 C108 138.7(5) . . . . ?
C88 C89 C90 C91 -138.4(5) . . . . ?
C73 C89 C90 C91 -0.8(7) . . . . ?
C89 C90 C91 C92 0.9(8) . . . . ?
C108 C90 C91 C92 -142.9(5) . . . . ?
C89 C90 C91 C110 143.3(5) . . . . ?
C108 C90 C91 C110 -0.5(6) . . . . ?
C110 C91 C92 C74 -137.9(5) . . . . ?
C90 C91 C92 C74 -0.3(8) . . . . ?
C110 C91 C92 C93 0.2(8) . . . . ?
C90 C91 C92 C93 137.7(5) . . . . ?
C73 C74 C92 C91 -0.4(7) . . . . ?
C75 C74 C92 C91 142.6(5) . . . . ?
C73 C74 C92 C93 -143.0(5) . . . . ?
C75 C74 C92 C93 -0.1(5) . . . . ?
C77 C76 C93 C94 -0.4(8) . . . . ?
C75 C76 C93 C94 -142.0(5) . . . . ?
C77 C76 C93 C92 141.7(5) . . . . ?
C75 C76 C93 C92 0.1(6) . . . . ?
C91 C92 C93 C94 0.0(8) . . . . ?
C74 C92 C93 C94 143.0(5) . . . . ?
C91 C92 C93 C76 -143.0(5) . . . . ?
C74 C92 C93 C76 0.0(6) . . . . ?
C76 C93 C94 C111 138.3(6) . . . . ?
C92 C93 C94 C111 -0.2(8) . . . . ?
C76 C93 C94 C95 0.1(8) . . . . ?
C92 C93 C94 C95 -138.4(5) . . . . ?
C93 C94 C95 C96 -0.2(8) . . . . ?
C111 C94 C95 C96 -143.3(5) . . . . ?
C93 C94 C95 C113 144.0(5) . . . . ?
C111 C94 C95 C113 1.0(6) . . . . ?
C113 C95 C96 C77 -139.1(6) . . . . ?
C94 C95 C96 C77 0.6(8) . . . . ?
C113 C95 C96 C97 -0.7(8) . . . . ?
C94 C95 C96 C97 139.0(5) . . . . ?
C76 C77 C96 C95 -0.9(8) . . . . ?
C78 C77 C96 C95 142.0(5) . . . . ?
C76 C77 C96 C97 -143.5(5) . . . . ?
C78 C77 C96 C97 -0.5(6) . . . . ?
C80 C79 C97 C98 -0.2(8) . . . . ?
C78 C79 C97 C98 -143.4(5) . . . . ?
C80 C79 C97 C96 142.5(5) . . . . ?
C78 C79 C97 C96 -0.8(6) . . . . ?
C95 C96 C97 C98 1.1(8) . . . . ?
C77 C96 C97 C98 144.0(5) . . . . ?
C95 C96 C97 C79 -142.1(5) . . . . ?
C77 C96 C97 C79 0.8(6) . . . . ?
C79 C97 C98 C114 137.3(6) . . . . ?
C96 C97 C98 C114 -1.2(7) . . . . ?
C79 C97 C98 C99 0.0(8) . . . . ?
C96 C97 C98 C99 -138.5(5) . . . . ?
C97 C98 C99 C100 0.2(7) . . . . ?
C114 C98 C99 C100 -141.8(5) . . . . ?
C97 C98 C99 C101 142.5(5) . . . . ?
C114 C98 C99 C101 0.6(6) . . . . ?
C98 C99 C100 C80 -0.1(7) . . . . ?
C101 C99 C100 C80 -138.2(5) . . . . ?
C98 C99 C100 C81 137.3(5) . . . . ?
C101 C99 C100 C81 -0.7(7) . . . . ?
C79 C80 C100 C99 -0.1(7) . . . . ?
C66 C80 C100 C99 143.7(5) . . . . ?
C79 C80 C100 C81 -142.6(5) . . . . ?
C66 C80 C100 C81 1.2(5) . . . . ?
C82 C81 C100 C99 0.4(7) . . . . ?
C67 C81 C100 C99 -142.9(5) . . . . ?
C82 C81 C100 C80 142.8(5) . . . . ?
C67 C81 C100 C80 -0.6(5) . . . . ?
C100 C99 C101 C102 0.6(7) . . . . ?
C98 C99 C101 C102 -142.0(5) . . . . ?
C100 C99 C101 C115 142.2(5) . . . . ?
C98 C99 C101 C115 -0.4(5) . . . . ?
C99 C101 C102 C82 -0.2(7) . . . . ?
C115 C101 C102 C82 -137.4(5) . . . . ?
C99 C101 C102 C103 137.2(5) . . . . ?
C115 C101 C102 C103 0.0(7) . . . . ?
C81 C82 C102 C101 -0.2(7) . . . . ?
C83 C82 C102 C101 143.3(5) . . . . ?
C81 C82 C102 C103 -142.1(5) . . . . ?
C83 C82 C102 C103 1.3(5) . . . . ?
C101 C102 C103 C117 -0.4(7) . . . . ?
C82 C102 C103 C117 142.1(5) . . . . ?
C101 C102 C103 C104 -144.0(5) . . . . ?
C82 C102 C103 C104 -1.6(5) . . . . ?
C84 C83 C104 C105 -3.5(7) . . . . ?
C82 C83 C104 C105 -145.2(5) . . . . ?
C84 C83 C104 C103 141.2(5) . . . . ?
C82 C83 C104 C103 -0.4(5) . . . . ?
C117 C103 C104 C83 -141.7(5) . . . . ?
C102 C103 C104 C83 1.2(5) . . . . ?
C117 C103 C104 C105 4.3(7) . . . . ?
C102 C103 C104 C105 147.2(4) . . . . ?
C83 C104 C105 C106 133.7(5) . . . . ?
C103 C104 C105 C106 -7.6(7) . . . . ?
C83 C104 C105 C86 7.1(7) . . . . ?
C103 C104 C105 C86 -134.2(5) . . . . ?
C83 C104 C105 Mg2 -121.0(4) . . . . ?
C103 C104 C105 Mg2 97.7(5) . . . . ?
C85 C86 C105 C104 -7.4(7) . . . . ?
C87 C86 C105 C104 138.9(4) . . . . ?
C85 C86 C105 C106 -140.0(5) . . . . ?
C87 C86 C105 C106 6.4(5) . . . . ?
C85 C86 C105 Mg2 125.1(4) . . . . ?
C87 C86 C105 Mg2 -88.6(4) . . . . ?
C104 C105 C106 C118 7.6(7) . . . . ?
C86 C105 C106 C118 139.0(5) . . . . ?
Mg2 C105 C106 C118 -112.9(5) . . . . ?
C104 C105 C106 C107 -137.7(5) . . . . ?
C86 C105 C106 C107 -6.2(5) . . . . ?
Mg2 C105 C106 C107 101.9(4) . . . . ?
C104 C105 C106 Mg2 120.5(5) . . . . ?
C86 C105 C106 Mg2 -108.1(4) . . . . ?
C88 C87 C107 C108 0.0(7) . . . . ?
C86 C87 C107 C108 -143.8(5) . . . . ?
C88 C87 C107 C106 144.0(5) . . . . ?
C86 C87 C107 C106 0.3(5) . . . . ?
C118 C106 C107 C108 1.3(7) . . . . ?
C105 C106 C107 C108 147.6(5) . . . . ?
Mg2 C106 C107 C108 -151.8(4) . . . . ?
C118 C106 C107 C87 -142.5(5) . . . . ?
C105 C106 C107 C87 3.8(6) . . . . ?
Mg2 C106 C107 C87 64.4(4) . . . . ?
C87 C107 C108 C90 1.3(7) . . . . ?
C106 C107 C108 C90 -138.4(5) . . . . ?
C87 C107 C108 C109 138.5(5) . . . . ?
C106 C107 C108 C109 -1.2(7) . . . . ?
C89 C90 C108 C107 -1.8(8) . . . . ?
C91 C90 C108 C107 142.0(5) . . . . ?
C89 C90 C108 C109 -143.6(5) . . . . ?
C91 C90 C108 C109 0.2(6) . . . . ?
C107 C108 C109 C119 0.5(8) . . . . ?
C90 C108 C109 C119 142.1(5) . . . . ?
C107 C108 C109 C110 -141.4(5) . . . . ?
C90 C108 C109 C110 0.2(6) . . . . ?
C119 C109 C110 C111 1.0(8) . . . . ?
C108 C109 C110 C111 142.2(5) . . . . ?
C119 C109 C110 C91 -141.7(5) . . . . ?
C108 C109 C110 C91 -0.5(6) . . . . ?
C92 C91 C110 C111 -0.1(8) . . . . ?
C90 C91 C110 C111 -142.1(5) . . . . ?
C92 C91 C110 C109 142.6(5) . . . . ?
C90 C91 C110 C109 0.6(6) . . . . ?
C109 C110 C111 C94 -138.6(6) . . . . ?
C91 C110 C111 C94 -0.2(8) . . . . ?
C109 C110 C111 C112 -0.4(8) . . . . ?
C91 C110 C111 C112 138.0(6) . . . . ?
C93 C94 C111 C110 0.3(9) . . . . ?
C95 C94 C111 C110 142.4(5) . . . . ?
C93 C94 C111 C112 -142.3(5) . . . . ?
C95 C94 C111 C112 -0.2(6) . . . . ?
C110 C111 C112 C120 -0.3(8) . . . . ?
C94 C111 C112 C120 142.4(5) . . . . ?
C110 C111 C112 C113 -143.3(5) . . . . ?
C94 C111 C112 C113 -0.5(6) . . . . ?
C96 C95 C113 C114 0.4(8) . . . . ?
C94 C95 C113 C114 -143.6(5) . . . . ?
C96 C95 C113 C112 142.7(5) . . . . ?
C94 C95 C113 C112 -1.3(6) . . . . ?
C120 C112 C113 C114 0.1(8) . . . . ?
C111 C112 C113 C114 143.2(5) . . . . ?
C120 C112 C113 C95 -142.0(5) . . . . ?
C111 C112 C113 C95 1.1(6) . . . . ?
C95 C113 C114 C98 -0.5(8) . . . . ?
C112 C113 C114 C98 -137.9(6) . . . . ?
C95 C113 C114 C115 138.3(6) . . . . ?
C112 C113 C114 C115 1.0(8) . . . . ?
C97 C98 C114 C113 1.0(8) . . . . ?
C99 C98 C114 C113 142.3(5) . . . . ?
C97 C98 C114 C115 -141.9(5) . . . . ?
C99 C98 C114 C115 -0.5(6) . . . . ?
C102 C101 C115 C116 0.2(7) . . . . ?
C99 C101 C115 C116 -141.2(5) . . . . ?
C102 C101 C115 C114 141.5(5) . . . . ?
C99 C101 C115 C114 0.1(5) . . . . ?
C113 C114 C115 C116 -1.6(8) . . . . ?
C98 C114 C115 C116 141.4(5) . . . . ?
C113 C114 C115 C101 -142.7(5) . . . . ?
C98 C114 C115 C101 0.3(6) . . . . ?
C101 C115 C116 C117 -0.1(7) . . . . ?
C114 C115 C116 C117 -136.2(5) . . . . ?
C101 C115 C116 C120 137.4(5) . . . . ?
C114 C115 C116 C120 1.2(7) . . . . ?
C102 C103 C117 C116 0.6(7) . . . . ?
C104 C103 C117 C116 139.2(5) . . . . ?
C102 C103 C117 C118 -139.1(5) . . . . ?
C104 C103 C117 C118 -0.5(7) . . . . ?
C115 C116 C117 C103 -0.3(7) . . . . ?
C120 C116 C117 C103 -142.7(5) . . . . ?
C115 C116 C117 C118 143.9(5) . . . . ?
C120 C116 C117 C118 1.5(5) . . . . ?
C107 C106 C118 C119 -0.8(7) . . . . ?
C105 C106 C118 C119 -142.7(5) . . . . ?
Mg2 C106 C118 C119 148.1(4) . . . . ?
C107 C106 C118 C117 138.0(5) . . . . ?
C105 C106 C118 C117 -3.9(7) . . . . ?
Mg2 C106 C118 C117 -73.1(5) . . . . ?
C103 C117 C118 C106 0.2(7) . . . . ?
C116 C117 C118 C106 -143.9(5) . . . . ?
C103 C117 C118 C119 143.6(5) . . . . ?
C116 C117 C118 C119 -0.6(5) . . . . ?
C110 C109 C119 C118 137.0(6) . . . . ?
C108 C109 C119 C118 0.0(8) . . . . ?
C110 C109 C119 C120 -0.7(8) . . . . ?
C108 C109 C119 C120 -137.7(5) . . . . ?
C106 C118 C119 C109 0.2(8) . . . . ?
C117 C118 C119 C109 -142.3(5) . . . . ?
C106 C118 C119 C120 141.9(5) . . . . ?
C117 C118 C119 C120 -0.6(6) . . . . ?
C111 C112 C120 C119 0.6(8) . . . . ?
C113 C112 C120 C119 139.5(5) . . . . ?
C111 C112 C120 C116 -139.4(5) . . . . ?
C113 C112 C120 C116 -0.5(7) . . . . ?
C109 C119 C120 C112 -0.1(8) . . . . ?
C118 C119 C120 C112 -142.4(5) . . . . ?
C109 C119 C120 C116 143.9(5) . . . . ?
C118 C119 C120 C116 1.6(6) . . . . ?
C115 C116 C120 C112 -0.2(7) . . . . ?
C117 C116 C120 C112 142.4(5) . . . . ?
C115 C116 C120 C119 -144.5(5) . . . . ?
C117 C116 C120 C119 -1.9(6) . . . . ?
C126 C121 C122 C123 -0.6(9) . . . . ?
C121 C122 C123 C124 0.0(9) . . . . ?
C122 C123 C124 C125 0.9(9) . . . . ?
C123 C124 C125 C126 -1.2(10) . . . . ?
C122 C121 C126 C125 0.3(10) . . . . ?
C124 C125 C126 C121 0.6(10) . . . . ?
C136 C131 C132 C133 0.2(9) . . . . ?
C131 C132 C133 C134 -0.7(10) . . . . ?
C132 C133 C134 C135 0.7(10) . . . . ?
C133 C134 C135 C136 -0.1(10) . . . . ?
C132 C131 C136 C135 0.4(9) . . . . ?
C134 C135 C136 C131 -0.4(10) . . . . ?
C146 C141 C142 C143 1(6) . . . . ?
C141 C142 C143 C144 6(6) . . . . ?
C142 C143 C144 C145 -11(6) . . . . ?
C143 C144 C145 C146 9(5) . . . . ?
C142 C141 C146 C145 -2(6) . . . . ?
C144 C145 C146 C141 -3(5) . . . . ?
C14F C14A C14B C14C 1(4) . . . . ?
C14A C14B C14C C14D -4(5) . . . . ?
C14B C14C C14D C14E 1(6) . . . . ?
C14C C14D C14E C14F 4(6) . . . . ?
C14B C14A C14F C14E 5(4) . . . . ?
C14D C14E C14F C14A -7(5) . . . . ?
C153 C151 C152 C153 1(3) 2_666 . . . ?
C151 C152 C153 C151 -2(3) . . . 2_666 ?
C15C C15A C15B C15C 0(9) 2_666 . . . ?
C15A C15B C15C C15A 0(7) . . . 2_666 ?
C163 C161 C162 C163 -0.6(18) 2_665 . . . ?
C161 C162 C163 C161 0.6(19) . . . 2_665 ?


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


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

data_2b'
_database_code_depnum_ccdc_archive 'CCDC 1914896'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C210 H198 Mg6 N12'
_chemical_formula_moiety         'C210 H198 Mg6 N12'
_chemical_formula_weight         3035.78
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   26.4392(3)
_cell_length_b                   23.3427(3)
_cell_length_c                   27.4336(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.4861(12)
_cell_angle_gamma                90.0000
_cell_volume                     16899.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35101
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      67.80
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6456.00
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.916

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            176295
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             30656
_reflns_number_gt                23264
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2503
_refine_ls_wR_factor_gt          0.2379
_refine_ls_number_restraints     94
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         30656
_refine_ls_number_parameters     2194
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0975P)²+39.1933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.15748(5) 0.44852(6) 0.42319(5) 0.0441(3) Uani 1 1 d . . . . .
Mg2 Mg 0.26664(5) 0.27936(6) 0.30247(4) 0.0387(3) Uani 1 1 d . . . . .
Mg3 Mg 0.44351(5) 0.21601(6) 0.42391(5) 0.0441(3) Uani 1 1 d . . . . .
Mg4 Mg 0.43613(5) 0.30748(6) 0.61712(5) 0.0389(3) Uani 1 1 d . . . . .
Mg5 Mg 0.25039(5) 0.24748(6) 0.70157(4) 0.0402(3) Uani 1 1 d . . . . .
Mg6 Mg 0.14604(5) 0.09085(6) 0.56309(5) 0.0433(3) Uani 1 1 d . . . . .
N1 N 0.16092(14) 0.53417(15) 0.43255(13) 0.0468(8) Uani 1 1 d . . . . .
N2 N 0.08930(13) 0.45033(16) 0.38638(14) 0.0505(9) Uani 1 1 d . . . . .
N3 N 0.27681(13) 0.33328(14) 0.24653(11) 0.0418(8) Uani 1 1 d . . . . .
N4 N 0.24005(13) 0.21487(14) 0.25803(12) 0.0409(7) Uani 1 1 d . . . . .
N5 N 0.49987(13) 0.27395(15) 0.41592(14) 0.0474(8) Uani 1 1 d . . . . .
N6 N 0.48327(13) 0.14921(15) 0.39897(14) 0.0487(9) Uani 1 1 d . . . . .
N7 N 0.47222(12) 0.37310(14) 0.65172(12) 0.0400(7) Uani 1 1 d . . . . .
N8 N 0.49111(13) 0.24896(15) 0.63456(13) 0.0431(8) Uani 1 1 d . . . . .
N9 N 0.21931(13) 0.31023(16) 0.74146(12) 0.0452(8) Uani 1 1 d . . . . .
N10 N 0.25474(14) 0.19139(16) 0.75769(12) 0.0475(8) Uani 1 1 d . . . . .
N11 N 0.07933(13) 0.09179(15) 0.59398(14) 0.0491(9) Uani 1 1 d . . . . .
N12 N 0.14735(13) 0.00588(14) 0.55304(13) 0.0442(8) Uani 1 1 d . . . . .
C1 C 0.1373(2) 0.6340(2) 0.4147(2) 0.0685(15) Uani 1 1 d . . . . .
H1A H 0.172488 0.643597 0.408891 0.082 Uiso 1 1 calc R U . . .
H1B H 0.130074 0.644736 0.448087 0.082 Uiso 1 1 calc R U . . .
H1C H 0.114473 0.654840 0.391461 0.082 Uiso 1 1 calc R U . . .
C2 C 0.12922(18) 0.56987(19) 0.40789(16) 0.0509(11) Uani 1 1 d . . . . .
C3 C 0.08821(18) 0.5528(2) 0.37737(17) 0.0560(12) Uani 1 1 d . . . . .
H3 H 0.071845 0.582705 0.358962 0.067 Uiso 1 1 calc R U . . .
C4 C 0.06736(17) 0.4985(2) 0.36963(17) 0.0533(11) Uani 1 1 d . . . . .
C5 C 0.01622(19) 0.4946(3) 0.3417(2) 0.0685(14) Uani 1 1 d . . . . .
H5A H -0.008314 0.476956 0.362491 0.082 Uiso 1 1 calc R U . . .
H5B H 0.019244 0.471265 0.312369 0.082 Uiso 1 1 calc R U . . .
H5C H 0.004647 0.533172 0.332275 0.082 Uiso 1 1 calc R U . . .
C6 C 0.19587(18) 0.55570(18) 0.47013(16) 0.0477(10) Uani 1 1 d . . . . .
C7 C 0.24743(18) 0.56043(18) 0.46157(16) 0.0487(10) Uani 1 1 d . . . . .
C8 C 0.2810(2) 0.5758(2) 0.49974(18) 0.0609(12) Uani 1 1 d . . . . .
H8 H 0.315944 0.579574 0.494221 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2645(2) 0.5860(3) 0.5463(2) 0.0750(16) Uani 1 1 d . . . . .
H9 H 0.288144 0.595975 0.572459 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2140(2) 0.5816(3) 0.5540(2) 0.0733(16) Uani 1 1 d . . . . .
H10 H 0.202909 0.589187 0.585669 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1784(2) 0.5663(2) 0.51686(17) 0.0584(12) Uani 1 1 d . . . . .
C12 C 0.26444(18) 0.54895(19) 0.41120(16) 0.0501(10) Uani 1 1 d . . . . .
H12A H 0.247425 0.576763 0.388422 0.060 Uiso 1 1 calc R U . . .
H12B H 0.252672 0.510233 0.401097 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3206(2) 0.5523(3) 0.4055(2) 0.0666(14) Uani 1 1 d . . . . .
H13A H 0.337991 0.523454 0.426365 0.080 Uiso 1 1 calc R U . . .
H13B H 0.332947 0.590531 0.415025 0.080 Uiso 1 1 calc R U . . .
H13C H 0.327545 0.545108 0.371324 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1236(2) 0.5600(3) 0.5279(2) 0.0694(15) Uani 1 1 d . . . . .
H14A H 0.112445 0.595268 0.544187 0.083 Uiso 1 1 calc R U . . .
H14B H 0.102836 0.555696 0.496882 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1150(3) 0.5096(4) 0.5600(3) 0.105(3) Uani 1 1 d . . . . .
H15A H 0.134168 0.514583 0.591367 0.127 Uiso 1 1 calc R U . . .
H15B H 0.126266 0.474604 0.544127 0.127 Uiso 1 1 calc R U . . .
H15C H 0.078772 0.506504 0.565405 0.127 Uiso 1 1 calc R U . . .
C16 C 0.06313(17) 0.3966(2) 0.38076(19) 0.0562(12) Uani 1 1 d . . . . .
C17 C 0.0688(2) 0.3637(3) 0.3399(2) 0.0740(15) Uani 1 1 d . . . . .
C18 C 0.0468(3) 0.3080(3) 0.3385(3) 0.092(2) Uani 1 1 d . . . . .
H18 H 0.050063 0.284080 0.310802 0.111 Uiso 1 1 calc R U . . .
C19 C 0.0210(3) 0.2890(3) 0.3768(3) 0.095(2) Uani 1 1 d . . . . .
H19 H 0.006909 0.251555 0.375629 0.114 Uiso 1 1 calc R U . . .
C20 C 0.0149(2) 0.3218(3) 0.4163(3) 0.0846(19) Uani 1 1 d . . . . .
H20 H -0.003607 0.307404 0.442241 0.102 Uiso 1 1 calc R U . . .
C21 C 0.03552(18) 0.3767(2) 0.4195(2) 0.0651(14) Uani 1 1 d . . . . .
C22 C 0.0968(4) 0.3852(3) 0.2970(3) 0.116(3) Uani 1 1 d . . . . .
H22A H 0.071364 0.393272 0.269904 0.140 Uiso 1 1 calc R U . . .
H22B H 0.112895 0.422107 0.306616 0.140 Uiso 1 1 calc R U . . .
C23 C 0.1343(3) 0.3495(4) 0.2788(4) 0.131(3) Uani 1 1 d . . . . .
H23A H 0.119670 0.311955 0.270570 0.158 Uiso 1 1 calc R U . . .
H23B H 0.162183 0.344933 0.303770 0.158 Uiso 1 1 calc R U . . .
H23C H 0.147216 0.366936 0.249553 0.158 Uiso 1 1 calc R U . . .
C24 C 0.0300(2) 0.4142(3) 0.4641(2) 0.0790(17) Uani 1 1 d . . . . .
H24A H 0.007104 0.446447 0.454577 0.095 Uiso 1 1 calc R U . . .
H24B H 0.063556 0.430756 0.473841 0.095 Uiso 1 1 calc R U . . .
C25 C 0.0096(3) 0.3849(4) 0.5086(3) 0.102(2) Uani 1 1 d . . . . .
H25A H 0.032896 0.354336 0.519856 0.122 Uiso 1 1 calc R U . . .
H25B H -0.023814 0.368579 0.499799 0.122 Uiso 1 1 calc R U . . .
H25C H 0.006757 0.413083 0.534820 0.122 Uiso 1 1 calc R U . . .
C31 C 0.2435(2) 0.3772(2) 0.16926(18) 0.0673(14) Uani 1 1 d . . . . .
H31A H 0.274632 0.380450 0.151752 0.081 Uiso 1 1 calc R U . . .
H31B H 0.238204 0.412678 0.187340 0.081 Uiso 1 1 calc R U . . .
H31C H 0.214665 0.370665 0.145807 0.081 Uiso 1 1 calc R U . . .
C32 C 0.24835(17) 0.32751(19) 0.20457(15) 0.0464(10) Uani 1 1 d . . . . .
C33 C 0.22284(17) 0.2775(2) 0.19006(15) 0.0484(10) Uani 1 1 d . . . . .
H33 H 0.201782 0.280541 0.160863 0.058 Uiso 1 1 calc R U . . .
C34 C 0.22367(16) 0.22299(19) 0.21232(14) 0.0442(9) Uani 1 1 d . . . . .
C35 C 0.20698(19) 0.1734(2) 0.17948(16) 0.0552(11) Uani 1 1 d . . . . .
H35A H 0.193325 0.142695 0.199229 0.066 Uiso 1 1 calc R U . . .
H35B H 0.236087 0.158898 0.162739 0.066 Uiso 1 1 calc R U . . .
H35C H 0.180737 0.186456 0.155250 0.066 Uiso 1 1 calc R U . . .
C36 C 0.31436(18) 0.37859(19) 0.24668(15) 0.0494(10) Uani 1 1 d . . . . .
C37 C 0.3568(2) 0.3697(2) 0.21960(18) 0.0608(13) Uani 1 1 d . . . . .
C38 C 0.3931(2) 0.4136(3) 0.2182(2) 0.0737(15) Uani 1 1 d . . . . .
H38 H 0.421924 0.408614 0.199532 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3873(3) 0.4634(3) 0.2437(2) 0.0776(17) Uani 1 1 d . . . . .
H39 H 0.411538 0.493262 0.241812 0.093 Uiso 1 1 calc R U . . .
C40 C 0.3469(2) 0.4704(2) 0.27177(18) 0.0666(14) Uani 1 1 d . . . . .
H40 H 0.344188 0.504741 0.290064 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3091(2) 0.42841(19) 0.27440(16) 0.0553(12) Uani 1 1 d . . . . .
C42 C 0.3643(2) 0.3139(3) 0.1927(2) 0.0787(17) Uani 1 1 d . . . . .
H42A H 0.366243 0.282707 0.217210 0.094 Uiso 1 1 calc R U . . .
H42B H 0.333423 0.306958 0.171170 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4079(4) 0.3082(4) 0.1629(4) 0.152(4) Uani 1 1 d . . . . .
H43A H 0.438503 0.321223 0.181729 0.182 Uiso 1 1 calc R U . . .
H43B H 0.402641 0.331699 0.133439 0.182 Uiso 1 1 calc R U . . .
H43C H 0.411968 0.268028 0.153666 0.182 Uiso 1 1 calc R U . . .
C44 C 0.2654(2) 0.4382(2) 0.30519(18) 0.0624(13) Uani 1 1 d . . . . .
H44A H 0.278779 0.445391 0.339134 0.075 Uiso 1 1 calc R U . . .
H44B H 0.245130 0.402539 0.305421 0.075 Uiso 1 1 calc R U . . .
C45 C 0.2304(3) 0.4874(3) 0.2894(2) 0.0836(18) Uani 1 1 d . . . . .
H45A H 0.215737 0.480219 0.256293 0.100 Uiso 1 1 calc R U . . .
H45B H 0.249666 0.523259 0.289848 0.100 Uiso 1 1 calc R U . . .
H45C H 0.203104 0.490426 0.311943 0.100 Uiso 1 1 calc R U . . .
C46 C 0.24005(18) 0.15717(18) 0.27866(14) 0.0465(10) Uani 1 1 d . . . . .
C47 C 0.28647(19) 0.13053(19) 0.28851(15) 0.0501(11) Uani 1 1 d . . . . .
C48 C 0.2864(2) 0.0779(2) 0.31316(18) 0.0652(14) Uani 1 1 d . . . . .
H48 H 0.317503 0.058683 0.320930 0.078 Uiso 1 1 calc R U . . .
C49 C 0.2418(3) 0.0539(2) 0.32614(18) 0.0680(15) Uani 1 1 d . . . . .
H49 H 0.242504 0.017733 0.342062 0.082 Uiso 1 1 calc R U . . .
C50 C 0.1964(2) 0.0810(2) 0.31659(16) 0.0613(14) Uani 1 1 d . . . . .
H50 H 0.166068 0.063490 0.325921 0.074 Uiso 1 1 calc R U . . .
C51 C 0.19418(19) 0.13463(19) 0.29312(15) 0.0500(11) Uani 1 1 d . . . . .
C52 C 0.33544(19) 0.1567(2) 0.27468(19) 0.0609(12) Uani 1 1 d . . . . .
H52A H 0.363691 0.139114 0.294795 0.073 Uiso 1 1 calc R U . . .
H52B H 0.335050 0.198123 0.282249 0.073 Uiso 1 1 calc R U . . .
C53 C 0.3452(2) 0.1488(3) 0.2206(2) 0.0815(17) Uani 1 1 d . . . . .
H53A H 0.316725 0.164687 0.200440 0.098 Uiso 1 1 calc R U . . .
H53B H 0.348697 0.107934 0.213498 0.098 Uiso 1 1 calc R U . . .
H53C H 0.376451 0.168856 0.213392 0.098 Uiso 1 1 calc R U . . .
C54 C 0.14577(19) 0.1673(2) 0.28599(18) 0.0624(13) Uani 1 1 d . . . . .
H54A H 0.136453 0.168907 0.250515 0.075 Uiso 1 1 calc R U . . .
H54B H 0.152249 0.207115 0.297134 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1001(2) 0.1448(3) 0.3115(2) 0.0755(16) Uani 1 1 d . . . . .
H55A H 0.108423 0.142985 0.346790 0.091 Uiso 1 1 calc R U . . .
H55B H 0.091404 0.106444 0.299229 0.091 Uiso 1 1 calc R U . . .
H55C H 0.071279 0.170607 0.304943 0.091 Uiso 1 1 calc R U . . .
C61 C 0.58830(18) 0.3037(2) 0.4058(2) 0.0684(14) Uani 1 1 d . . . . .
H61A H 0.589699 0.329246 0.434169 0.082 Uiso 1 1 calc R U . . .
H61B H 0.580416 0.326040 0.376042 0.082 Uiso 1 1 calc R U . . .
H61C H 0.621157 0.284735 0.403565 0.082 Uiso 1 1 calc R U . . .
C62 C 0.54758(17) 0.2590(2) 0.41127(17) 0.0499(10) Uani 1 1 d . . . . .
C63 C 0.56309(17) 0.2012(2) 0.40958(18) 0.0554(12) Uani 1 1 d . . . . .
H63 H 0.598601 0.195327 0.414308 0.066 Uiso 1 1 calc R U . . .
C64 C 0.53450(17) 0.1513(2) 0.40205(18) 0.0535(11) Uani 1 1 d . . . . .
C65 C 0.5636(2) 0.0966(2) 0.3956(2) 0.0695(15) Uani 1 1 d . . . . .
H65A H 0.561452 0.085731 0.361007 0.083 Uiso 1 1 calc R U . . .
H65B H 0.549158 0.066086 0.414910 0.083 Uiso 1 1 calc R U . . .
H65C H 0.599209 0.102464 0.406591 0.083 Uiso 1 1 calc R U . . .
C66 C 0.48676(16) 0.33490(19) 0.41664(18) 0.0503(11) Uani 1 1 d . . . . .
C67 C 0.49337(16) 0.36608(19) 0.45962(18) 0.0496(11) Uani 1 1 d . . . . .
C68 C 0.47474(18) 0.4224(2) 0.4594(2) 0.0582(12) Uani 1 1 d . . . . .
H68 H 0.478991 0.444730 0.488300 0.070 Uiso 1 1 calc R U . . .
C69 C 0.45086(19) 0.4458(2) 0.4191(2) 0.0664(14) Uani 1 1 d . . . . .
H69 H 0.438207 0.483804 0.420232 0.080 Uiso 1 1 calc R U . . .
C70 C 0.4449(2) 0.4153(2) 0.3770(2) 0.0729(15) Uani 1 1 d . . . . .
H70 H 0.428454 0.432248 0.348790 0.087 Uiso 1 1 calc R U . . .
C71 C 0.4630(2) 0.3580(2) 0.37480(19) 0.0701(14) Uani 1 1 d D . . . .
C72 C 0.51707(19) 0.3416(2) 0.50646(19) 0.0607(12) Uani 1 1 d . . . . .
H72A H 0.490753 0.339328 0.530561 0.073 Uiso 1 1 calc R U . . .
H72B H 0.528422 0.302058 0.500071 0.073 Uiso 1 1 calc R U . . .
C73 C 0.5613(3) 0.3748(3) 0.5288(2) 0.089(2) Uani 1 1 d . . . . .
H73A H 0.550192 0.413495 0.537104 0.107 Uiso 1 1 calc R U . . .
H73B H 0.587779 0.377365 0.505388 0.107 Uiso 1 1 calc R U . . .
H73C H 0.574777 0.355347 0.558435 0.107 Uiso 1 1 calc R U . . .
C74 C 0.4464(4) 0.3233(5) 0.3298(3) 0.076(3) Uani 0.675(14) 1 d D . P A 1
H74A H 0.435766 0.284560 0.339609 0.091 Uiso 0.675(14) 1 calc R U P A 1
H74B H 0.417154 0.342199 0.312164 0.091 Uiso 0.675(14) 1 calc R U P A 1
C75 C 0.4899(5) 0.3188(6) 0.2967(4) 0.115(5) Uani 0.675(14) 1 d D . P A 1
H75A H 0.503096 0.357207 0.290462 0.173 Uiso 0.675(14) 1 calc R U P A 1
H75B H 0.478052 0.301042 0.265785 0.173 Uiso 0.675(14) 1 calc R U P A 1
H75C H 0.516910 0.295327 0.312581 0.173 Uiso 0.675(14) 1 calc R U P A 1
C74A C 0.4706(7) 0.3300(9) 0.3255(5) 0.055(5) Uani 0.325(14) 1 d D . P A 2
H74C H 0.477017 0.359527 0.300647 0.066 Uiso 0.325(14) 1 calc R U P A 2
H74D H 0.499843 0.303444 0.328030 0.066 Uiso 0.325(14) 1 calc R U P A 2
C75A C 0.4222(6) 0.2977(8) 0.3116(7) 0.065(5) Uani 0.325(14) 1 d D . P A 2
H75D H 0.424414 0.258952 0.325208 0.097 Uiso 0.325(14) 1 calc R U P A 2
H75E H 0.417384 0.295537 0.275927 0.097 Uiso 0.325(14) 1 calc R U P A 2
H75F H 0.393396 0.317845 0.324623 0.097 Uiso 0.325(14) 1 calc R U P A 2
C76 C 0.46054(17) 0.1001(2) 0.37508(19) 0.0538(11) Uani 1 1 d . . . . .
C77 C 0.44003(19) 0.0554(2) 0.4014(2) 0.0613(13) Uani 1 1 d . . . . .
C78 C 0.4186(2) 0.0092(2) 0.3756(3) 0.0756(16) Uani 1 1 d . . . . .
H78 H 0.403444 -0.020905 0.392852 0.091 Uiso 1 1 calc R U . . .
C79 C 0.4191(3) 0.0061(3) 0.3255(3) 0.089(2) Uani 1 1 d . . . . .
H79 H 0.405641 -0.026585 0.308681 0.107 Uiso 1 1 calc R U . . .
C80 C 0.4389(3) 0.0503(3) 0.2999(3) 0.0840(18) Uani 1 1 d . . . . .
H80 H 0.438710 0.047737 0.265344 0.101 Uiso 1 1 calc R U . . .
C81 C 0.4594(2) 0.0988(2) 0.3231(2) 0.0662(14) Uani 1 1 d . . . . .
C82 C 0.4421(2) 0.0567(2) 0.4566(2) 0.0666(14) Uani 1 1 d . . . . .
H82A H 0.476391 0.044323 0.468814 0.080 Uiso 1 1 calc R U . . .
H82B H 0.437836 0.096907 0.467029 0.080 Uiso 1 1 calc R U . . .
C83 C 0.4043(3) 0.0209(2) 0.4811(3) 0.0856(19) Uani 1 1 d . . . . .
H83A H 0.410406 -0.019678 0.474362 0.103 Uiso 1 1 calc R U . . .
H83B H 0.370011 0.031289 0.468484 0.103 Uiso 1 1 calc R U . . .
H83C H 0.407566 0.027569 0.516378 0.103 Uiso 1 1 calc R U . . .
C84 C 0.4794(3) 0.1484(3) 0.2951(2) 0.0845(18) Uani 1 1 d . . . . .
H84A H 0.452131 0.177384 0.291171 0.101 Uiso 1 1 calc R U . . .
H84B H 0.507438 0.165993 0.315530 0.101 Uiso 1 1 calc R U . . .
C85 C 0.4978(4) 0.1375(5) 0.2473(3) 0.157(4) Uani 1 1 d . . . . .
H85A H 0.471005 0.119419 0.226439 0.188 Uiso 1 1 calc R U . . .
H85B H 0.527272 0.111986 0.250550 0.188 Uiso 1 1 calc R U . . .
H85C H 0.507700 0.173797 0.232599 0.188 Uiso 1 1 calc R U . . .
C91 C 0.55246(17) 0.4253(2) 0.67271(18) 0.0551(11) Uani 1 1 d . . . . .
H91A H 0.549860 0.432195 0.707701 0.066 Uiso 1 1 calc R U . . .
H91B H 0.538307 0.458041 0.654149 0.066 Uiso 1 1 calc R U . . .
H91C H 0.588139 0.420356 0.665836 0.066 Uiso 1 1 calc R U . . .
C92 C 0.52303(15) 0.37133(19) 0.65784(15) 0.0439(9) Uani 1 1 d . . . . .
C93 C 0.55261(16) 0.3221(2) 0.65315(16) 0.0493(10) Uani 1 1 d . . . . .
H93 H 0.588094 0.328737 0.653793 0.059 Uiso 1 1 calc R U . . .
C94 C 0.53807(16) 0.2645(2) 0.64764(16) 0.0471(10) Uani 1 1 d . . . . .
C95 C 0.5788(2) 0.2206(3) 0.6587(2) 0.0726(15) Uani 1 1 d . . . . .
H95A H 0.600153 0.217407 0.630806 0.087 Uiso 1 1 calc R U . . .
H95B H 0.563176 0.183384 0.664689 0.087 Uiso 1 1 calc R U . . .
H95C H 0.599683 0.232313 0.687716 0.087 Uiso 1 1 calc R U . . .
C96 C 0.44894(15) 0.42166(18) 0.67363(16) 0.0435(9) Uani 1 1 d . . . . .
C97 C 0.44600(17) 0.4209(2) 0.72499(17) 0.0515(11) Uani 1 1 d . . . . .
C98 C 0.4264(2) 0.4697(2) 0.7474(2) 0.0631(13) Uani 1 1 d . . . . .
H98 H 0.424743 0.470831 0.781908 0.076 Uiso 1 1 calc R U . . .
C99 C 0.4097(2) 0.5157(2) 0.7195(2) 0.0656(14) Uani 1 1 d . . . . .
H99 H 0.397120 0.548637 0.735085 0.079 Uiso 1 1 calc R U . . .
C100 C 0.41085(19) 0.5147(2) 0.6695(2) 0.0602(12) Uani 1 1 d . . . . .
H100 H 0.397961 0.546549 0.651044 0.072 Uiso 1 1 calc R U . . .
C101 C 0.43051(16) 0.46811(18) 0.64526(17) 0.0478(10) Uani 1 1 d . . . . .
C102 C 0.4634(2) 0.3685(2) 0.75355(16) 0.0574(12) Uani 1 1 d . . . . .
H10A H 0.498123 0.358949 0.744598 0.069 Uiso 1 1 calc R U . . .
H10B H 0.441189 0.336090 0.743132 0.069 Uiso 1 1 calc R U . . .
C103 C 0.4639(2) 0.3733(3) 0.80899(19) 0.0781(17) Uani 1 1 d . . . . .
H10C H 0.429368 0.380112 0.818762 0.094 Uiso 1 1 calc R U . . .
H10D H 0.485772 0.405178 0.820064 0.094 Uiso 1 1 calc R U . . .
H10E H 0.476850 0.337550 0.823795 0.094 Uiso 1 1 calc R U . . .
C104 C 0.43376(18) 0.46706(19) 0.59080(17) 0.0520(11) Uani 1 1 d . . . . .
H10F H 0.423426 0.428543 0.578818 0.062 Uiso 1 1 calc R U . . .
H10G H 0.469628 0.472588 0.583449 0.062 Uiso 1 1 calc R U . . .
C105 C 0.4022(2) 0.5109(2) 0.5626(2) 0.0672(14) Uani 1 1 d . . . . .
H10H H 0.413540 0.549426 0.572389 0.081 Uiso 1 1 calc R U . . .
H10I H 0.366546 0.506097 0.569449 0.081 Uiso 1 1 calc R U . . .
H10J H 0.406118 0.505740 0.527566 0.081 Uiso 1 1 calc R U . . .
C106 C 0.4805(6) 0.1870(7) 0.6370(6) 0.046(4) Uani 0.555(13) 1 d D . P B 1
C107 C 0.4640(4) 0.1642(4) 0.6812(4) 0.057(3) Uani 0.555(13) 1 d D . P B 1
C108 C 0.4534(5) 0.1050(4) 0.6809(6) 0.081(4) Uani 0.555(13) 1 d D . P B 1
H108 H 0.442346 0.086992 0.709380 0.097 Uiso 0.555(13) 1 calc R U P B 1
C109 C 0.4592(7) 0.0731(7) 0.6390(6) 0.091(5) Uani 0.555(13) 1 d D . P B 1
H109 H 0.452547 0.033049 0.638834 0.109 Uiso 0.555(13) 1 calc R U P B 1
C110 C 0.4748(10) 0.1002(8) 0.5966(9) 0.068(5) Uani 0.555(13) 1 d D . P B 1
H110 H 0.476818 0.077123 0.568294 0.082 Uiso 0.555(13) 1 calc R U P B 1
C111 C 0.4877(9) 0.1580(8) 0.5925(5) 0.042(4) Uani 0.555(13) 1 d D . P B 1
C112 C 0.4553(4) 0.1994(6) 0.7259(4) 0.058(3) Uani 0.555(13) 1 d D . P B 1
H11A H 0.479827 0.231528 0.728269 0.069 Uiso 0.555(13) 1 calc R U P B 1
H11B H 0.460932 0.175410 0.755526 0.069 Uiso 0.555(13) 1 calc R U P B 1
C113 C 0.4018(3) 0.2229(4) 0.7234(3) 0.061(3) Uani 0.555(13) 1 d D . P B 1
H11C H 0.398333 0.252467 0.698043 0.092 Uiso 0.555(13) 1 calc R U P B 1
H11D H 0.394546 0.239525 0.754991 0.092 Uiso 0.555(13) 1 calc R U P B 1
H11E H 0.377761 0.191772 0.715390 0.092 Uiso 0.555(13) 1 calc R U P B 1
C06A C 0.4781(8) 0.1886(13) 0.6270(8) 0.060(7) Uani 0.445(13) 1 d D . P B 2
C07A C 0.4449(5) 0.1654(5) 0.6604(5) 0.056(3) Uani 0.445(13) 1 d D . P B 2
C08A C 0.4307(6) 0.1082(5) 0.6560(6) 0.070(4) Uani 0.445(13) 1 d D . P B 2
H08A H 0.410067 0.091885 0.679578 0.084 Uiso 0.445(13) 1 calc R U P B 2
C09A C 0.4458(9) 0.0744(9) 0.6179(7) 0.080(6) Uani 0.445(13) 1 d D . P B 2
H09A H 0.432099 0.036928 0.613985 0.096 Uiso 0.445(13) 1 calc R U P B 2
C10A C 0.4804(15) 0.0935(12) 0.5854(13) 0.090(9) Uani 0.445(13) 1 d D . P B 2
H10K H 0.493033 0.070113 0.560629 0.109 Uiso 0.445(13) 1 calc R U P B 2
C11A C 0.4945(14) 0.1498(12) 0.5927(9) 0.073(10) Uani 0.445(13) 1 d D . P B 2
C12A C 0.4264(5) 0.1999(6) 0.7020(5) 0.063(4) Uani 0.445(13) 1 d D . P B 2
H12I H 0.395950 0.181218 0.714132 0.076 Uiso 0.445(13) 1 calc R U P B 2
H12J H 0.416432 0.238491 0.690028 0.076 Uiso 0.445(13) 1 calc R U P B 2
C13A C 0.4665(9) 0.2058(12) 0.7441(7) 0.095(7) Uani 0.445(13) 1 d D . P B 2
H13N H 0.478565 0.167697 0.754278 0.143 Uiso 0.445(13) 1 calc R U P B 2
H13O H 0.451650 0.224956 0.771643 0.143 Uiso 0.445(13) 1 calc R U P B 2
H13P H 0.494909 0.228531 0.733410 0.143 Uiso 0.445(13) 1 calc R U P B 2
C114 C 0.5154(2) 0.1797(2) 0.54992(19) 0.0720(16) Uani 1 1 d D . . . .
H11F H 0.526046 0.219574 0.557275 0.086 Uiso 1 1 calc R U . B 1
H11G H 0.490904 0.181153 0.521154 0.086 Uiso 1 1 calc R U . B 1
C115 C 0.5617(3) 0.1467(4) 0.5353(3) 0.107(2) Uani 1 1 d . . . . .
H11H H 0.551852 0.107414 0.526483 0.128 Uiso 1 1 calc R U . . .
H11I H 0.587144 0.145942 0.562838 0.128 Uiso 1 1 calc R U . . .
H11J H 0.575924 0.165511 0.507324 0.128 Uiso 1 1 calc R U . . .
C121 C 0.1746(2) 0.3479(3) 0.81119(19) 0.0759(17) Uani 1 1 d . . . . .
H12C H 0.138391 0.340891 0.814167 0.091 Uiso 1 1 calc R U . . .
H12D H 0.179131 0.384396 0.794267 0.091 Uiso 1 1 calc R U . . .
H12E H 0.191844 0.349688 0.843810 0.091 Uiso 1 1 calc R U . . .
C122 C 0.19692(19) 0.2999(2) 0.78240(16) 0.0565(12) Uani 1 1 d . . . . .
C123 C 0.1939(2) 0.2449(2) 0.80273(18) 0.0645(14) Uani 1 1 d . . . . .
H123 H 0.169136 0.240371 0.826116 0.077 Uiso 1 1 calc R U . . .
C124 C 0.22166(19) 0.1964(2) 0.79371(16) 0.0578(12) Uani 1 1 d . . . . .
C125 C 0.2142(2) 0.1446(3) 0.8263(2) 0.0803(18) Uani 1 1 d . . . . .
H12F H 0.186093 0.152075 0.847182 0.096 Uiso 1 1 calc R U . . .
H12G H 0.245240 0.137661 0.846748 0.096 Uiso 1 1 calc R U . . .
H12H H 0.206309 0.110908 0.805966 0.096 Uiso 1 1 calc R U . . .
C126 C 0.22451(18) 0.36777(19) 0.72318(15) 0.0473(10) Uani 1 1 d . . . . .
C127 C 0.18326(18) 0.39489(19) 0.69827(15) 0.0497(11) Uani 1 1 d . . . . .
C128 C 0.1926(2) 0.4478(2) 0.67679(16) 0.0568(12) Uani 1 1 d . . . . .
H128 H 0.165238 0.467894 0.660627 0.068 Uiso 1 1 calc R U . . .
C129 C 0.2399(2) 0.4714(2) 0.67830(18) 0.0628(13) Uani 1 1 d . . . . .
H129 H 0.244899 0.507164 0.662807 0.075 Uiso 1 1 calc R U . . .
C130 C 0.2802(2) 0.4441(2) 0.70193(18) 0.0616(13) Uani 1 1 d . . . . .
H130 H 0.312978 0.460717 0.702439 0.074 Uiso 1 1 calc R U . . .
C131 C 0.27292(19) 0.3912(2) 0.72552(16) 0.0525(11) Uani 1 1 d . . . . .
C132 C 0.13208(18) 0.3659(2) 0.69305(18) 0.0583(12) Uani 1 1 d . . . . .
H13D H 0.118510 0.363068 0.725808 0.070 Uiso 1 1 calc R U . . .
H13E H 0.136952 0.326343 0.681127 0.070 Uiso 1 1 calc R U . . .
C133 C 0.0929(2) 0.3951(3) 0.6591(2) 0.0690(14) Uani 1 1 d . . . . .
H13F H 0.105687 0.398221 0.626483 0.083 Uiso 1 1 calc R U . . .
H13G H 0.085918 0.433454 0.671612 0.083 Uiso 1 1 calc R U . . .
H13H H 0.061551 0.372503 0.657383 0.083 Uiso 1 1 calc R U . . .
C134 C 0.3174(2) 0.3621(2) 0.75125(19) 0.0629(13) Uani 1 1 d . . . . .
H13I H 0.349025 0.378488 0.739457 0.075 Uiso 1 1 calc R U . . .
H13J H 0.316626 0.320900 0.742840 0.075 Uiso 1 1 calc R U . . .
C135 C 0.3183(2) 0.3685(3) 0.8069(2) 0.0787(17) Uani 1 1 d . . . . .
H13K H 0.286016 0.355372 0.818552 0.094 Uiso 1 1 calc R U . . .
H13L H 0.323559 0.408887 0.815733 0.094 Uiso 1 1 calc R U . . .
H13M H 0.346022 0.345472 0.821998 0.094 Uiso 1 1 calc R U . . .
C136 C 0.29133(18) 0.1464(2) 0.76304(17) 0.0552(12) Uani 1 1 d . . . . .
C137 C 0.2889(2) 0.0994(2) 0.73182(19) 0.0593(13) Uani 1 1 d . . . . .
C138 C 0.3272(2) 0.0580(2) 0.7381(2) 0.0752(17) Uani 1 1 d . . . . .
H138 H 0.326481 0.025414 0.717348 0.090 Uiso 1 1 calc R U . . .
C139 C 0.3657(2) 0.0637(3) 0.7738(3) 0.084(2) Uani 1 1 d . . . . .
H139 H 0.391068 0.034955 0.777561 0.101 Uiso 1 1 calc R U . . .
C140 C 0.3679(2) 0.1106(3) 0.8040(3) 0.0839(19) Uani 1 1 d . . . . .
H140 H 0.394782 0.114084 0.828385 0.101 Uiso 1 1 calc R U . . .
C141 C 0.3314(2) 0.1528(3) 0.7993(2) 0.0720(15) Uani 1 1 d . . . . .
C142 C 0.2469(2) 0.0915(2) 0.69304(19) 0.0640(13) Uani 1 1 d . . . . .
H14C H 0.262032 0.084753 0.661410 0.077 Uiso 1 1 calc R U . . .
H14D H 0.227073 0.127440 0.690034 0.077 Uiso 1 1 calc R U . . .
C143 C 0.2110(2) 0.0425(3) 0.7024(2) 0.0776(16) Uani 1 1 d . . . . .
H14E H 0.192180 0.051280 0.731187 0.093 Uiso 1 1 calc R U . . .
H14F H 0.230481 0.007208 0.708149 0.093 Uiso 1 1 calc R U . . .
H14G H 0.187181 0.037524 0.673948 0.093 Uiso 1 1 calc R U . . .
C144 C 0.3341(3) 0.2058(3) 0.8313(3) 0.096(2) Uani 1 1 d . . . . .
H14H H 0.331676 0.239774 0.809653 0.115 Uiso 1 1 calc R U . . .
H14I H 0.303928 0.206037 0.850929 0.115 Uiso 1 1 calc R U . . .
C145 C 0.3797(3) 0.2126(4) 0.8651(3) 0.117(3) Uani 1 1 d . . . . .
H14J H 0.410246 0.210322 0.846605 0.140 Uiso 1 1 calc R U . . .
H14K H 0.380505 0.181983 0.889616 0.140 Uiso 1 1 calc R U . . .
H14L H 0.378589 0.249845 0.881419 0.140 Uiso 1 1 calc R U . . .
C151 C 0.00880(18) 0.0496(2) 0.6360(2) 0.0638(13) Uani 1 1 d . . . . .
H15D H -0.017020 0.069284 0.615073 0.077 Uiso 1 1 calc R U . . .
H15E H 0.015635 0.071591 0.666102 0.077 Uiso 1 1 calc R U . . .
H15F H -0.003445 0.011306 0.644130 0.077 Uiso 1 1 calc R U . . .
C152 C 0.05739(17) 0.0441(2) 0.60915(18) 0.0518(11) Uani 1 1 d . . . . .
C153 C 0.07606(17) -0.01106(19) 0.60243(17) 0.0503(11) Uani 1 1 d . . . . .
H153 H 0.059393 -0.040534 0.619148 0.060 Uiso 1 1 calc R U . . .
C154 C 0.11584(16) -0.02943(18) 0.57462(15) 0.0446(9) Uani 1 1 d . . . . .
C155 C 0.1220(2) -0.09313(19) 0.56791(18) 0.0560(12) Uani 1 1 d . . . . .
H15G H 0.157182 -0.104018 0.576844 0.067 Uiso 1 1 calc R U . . .
H15H H 0.113650 -0.103199 0.533687 0.067 Uiso 1 1 calc R U . . .
H15I H 0.099299 -0.113567 0.588833 0.067 Uiso 1 1 calc R U . . .
C156 C 0.05442(17) 0.1466(2) 0.59902(19) 0.0538(11) Uani 1 1 d . . . . .
C157 C 0.02356(19) 0.1666(2) 0.5593(2) 0.0650(14) Uani 1 1 d . . . . .
C158 C 0.0036(2) 0.2219(3) 0.5630(3) 0.0776(17) Uani 1 1 d . . . . .
H158 H -0.017640 0.236753 0.536771 0.093 Uiso 1 1 calc R U . . .
C159 C 0.0141(2) 0.2551(3) 0.6034(3) 0.0780(17) Uani 1 1 d . . . . .
H159 H -0.000025 0.292416 0.604870 0.094 Uiso 1 1 calc R U . . .
C160 C 0.0447(2) 0.2352(2) 0.6417(2) 0.0724(15) Uani 1 1 d . . . . .
H160 H 0.051851 0.259229 0.669273 0.087 Uiso 1 1 calc R U . . .
C161 C 0.06581(19) 0.1799(2) 0.64107(18) 0.0622(13) Uani 1 1 d D . . . .
C162 C 0.0129(3) 0.1311(3) 0.5146(3) 0.091(2) Uani 1 1 d . . . . .
H16A H 0.041511 0.104029 0.512061 0.109 Uiso 1 1 calc R U . . .
H16B H -0.017666 0.107877 0.519529 0.109 Uiso 1 1 calc R U . . .
C163 C 0.0050(2) 0.1610(3) 0.4666(2) 0.0880(19) Uani 1 1 d . . . . .
H16C H 0.033895 0.186145 0.461648 0.106 Uiso 1 1 calc R U . . .
H16D H -0.026100 0.183884 0.466407 0.106 Uiso 1 1 calc R U . . .
H16E H 0.001924 0.132575 0.440297 0.106 Uiso 1 1 calc R U . . .
C164 C 0.1007(2) 0.1581(3) 0.6808(2) 0.0847(18) Uani 1 1 d D . . . .
H16F H 0.135093 0.173163 0.676080 0.102 Uiso 0.65(3) 1 calc R U P C 1
H16G H 0.102366 0.115808 0.678142 0.102 Uiso 0.65(3) 1 calc R U P C 1
H16H H 0.085228 0.123692 0.694885 0.102 Uiso 0.35(3) 1 calc R U P C 2
H16I H 0.132385 0.145620 0.666416 0.102 Uiso 0.35(3) 1 calc R U P C 2
C165 C 0.0869(10) 0.1730(8) 0.7308(3) 0.156(11) Uani 0.65(3) 1 d D . P C 1
H16J H 0.085053 0.214774 0.733953 0.234 Uiso 0.65(3) 1 calc R U P C 1
H16K H 0.112608 0.157968 0.754648 0.234 Uiso 0.65(3) 1 calc R U P C 1
H16L H 0.053878 0.156222 0.736754 0.234 Uiso 0.65(3) 1 calc R U P C 1
C16A C 0.1141(8) 0.1979(9) 0.7205(6) 0.089(8) Uani 0.35(3) 1 d D . P C 2
H16M H 0.125185 0.234284 0.706921 0.134 Uiso 0.35(3) 1 calc R U P C 2
H16N H 0.141638 0.181599 0.741691 0.134 Uiso 0.35(3) 1 calc R U P C 2
H16O H 0.084485 0.204472 0.739559 0.134 Uiso 0.35(3) 1 calc R U P C 2
C166 C 0.18171(18) -0.01684(17) 0.51900(16) 0.0463(10) Uani 1 1 d . . . . .
C167 C 0.1634(2) -0.0250(2) 0.46983(18) 0.0594(12) Uani 1 1 d . . . . .
C168 C 0.1987(3) -0.0412(2) 0.4365(2) 0.0765(17) Uani 1 1 d . . . . .
H168 H 0.187636 -0.047151 0.403342 0.092 Uiso 1 1 calc R U . . .
C169 C 0.2490(3) -0.0486(3) 0.4505(2) 0.0791(17) Uani 1 1 d . . . . .
H169 H 0.272211 -0.059235 0.427018 0.095 Uiso 1 1 calc R U . . .
C170 C 0.2657(2) -0.0407(2) 0.4983(2) 0.0674(14) Uani 1 1 d . . . . .
H170 H 0.300548 -0.045881 0.507687 0.081 Uiso 1 1 calc R U . . .
C171 C 0.23223(18) -0.02536(17) 0.53334(17) 0.0486(10) Uani 1 1 d . . . . .
C172 C 0.1095(2) -0.0149(2) 0.45285(19) 0.0686(15) Uani 1 1 d . . . . .
H17A H 0.088454 -0.015370 0.481474 0.082 Uiso 1 1 calc R U . . .
H17B H 0.098010 -0.046671 0.431011 0.082 Uiso 1 1 calc R U . . .
C173 C 0.1012(3) 0.0407(3) 0.4262(3) 0.0881(19) Uani 1 1 d . . . . .
H17C H 0.117899 0.039377 0.395319 0.106 Uiso 1 1 calc R U . . .
H17D H 0.115473 0.072147 0.446363 0.106 Uiso 1 1 calc R U . . .
H17E H 0.064778 0.046993 0.419587 0.106 Uiso 1 1 calc R U . . .
C174 C 0.24994(18) -0.0178(2) 0.58666(18) 0.0538(11) Uani 1 1 d . . . . .
H17F H 0.239470 0.020775 0.597201 0.065 Uiso 1 1 calc R U . . .
H17G H 0.231948 -0.046127 0.606134 0.065 Uiso 1 1 calc R U . . .
C175 C 0.3063(2) -0.0241(3) 0.5990(2) 0.0818(17) Uani 1 1 d . . . . .
H17H H 0.324649 0.005577 0.582074 0.098 Uiso 1 1 calc R U . . .
H17I H 0.317480 -0.062001 0.588656 0.098 Uiso 1 1 calc R U . . .
H17J H 0.313180 -0.020064 0.634366 0.098 Uiso 1 1 calc R U . . .
C181 C 0.21360(14) 0.36187(15) 0.40933(12) 0.0326(8) Uani 1 1 d . . . . .
C182 C 0.24103(14) 0.40020(14) 0.44318(13) 0.0317(7) Uani 1 1 d . . . . .
C183 C 0.21210(14) 0.40574(15) 0.48624(13) 0.0330(8) Uani 1 1 d . . . . .
C184 C 0.16704(13) 0.37056(15) 0.47919(13) 0.0322(8) Uani 1 1 d . . . . .
C185 C 0.16864(13) 0.34241(16) 0.43233(13) 0.0342(8) Uani 1 1 d . . . . .
C186 C 0.24121(14) 0.32192(15) 0.38207(12) 0.0325(8) Uani 1 1 d . . . . .
C187 C 0.29560(14) 0.32040(15) 0.38786(12) 0.0315(7) Uani 1 1 d . . . . .
C188 C 0.32236(14) 0.35878(15) 0.42006(13) 0.0319(7) Uani 1 1 d . . . . .
C189 C 0.29482(14) 0.39931(14) 0.44842(13) 0.0312(7) Uani 1 1 d . . . . .
C190 C 0.31984(14) 0.40380(14) 0.49596(14) 0.0326(8) Uani 1 1 d . . . . .
C191 C 0.29129(14) 0.40949(14) 0.53788(13) 0.0326(8) Uani 1 1 d . . . . .
C192 C 0.23711(14) 0.41095(14) 0.53325(13) 0.0330(8) Uani 1 1 d . . . . .
C193 C 0.21759(14) 0.38045(15) 0.57345(13) 0.0328(8) Uani 1 1 d . . . . .
C194 C 0.17337(13) 0.34607(16) 0.56637(13) 0.0329(8) Uani 1 1 d . . . . .
C195 C 0.14769(13) 0.34090(15) 0.51939(13) 0.0332(8) Uani 1 1 d . . . . .
C196 C 0.12973(13) 0.28276(16) 0.51269(14) 0.0337(8) Uani 1 1 d . . . . .
C197 C 0.13138(13) 0.25582(17) 0.46672(14) 0.0349(8) Uani 1 1 d . . . . .
C198 C 0.15023(13) 0.28611(16) 0.42593(13) 0.0340(8) Uani 1 1 d . . . . .
C199 C 0.17796(14) 0.24560(16) 0.39823(13) 0.0344(8) Uani 1 1 d . . . . .
C200 C 0.22315(14) 0.26369(16) 0.37743(12) 0.0327(8) Uani 1 1 d . . . . .
C201 C 0.31189(14) 0.26108(16) 0.38360(12) 0.0325(8) Uani 1 1 d . . . . .
C202 C 0.35475(14) 0.24095(16) 0.41418(13) 0.0333(8) Uani 1 1 d . . . . .
C203 C 0.37941(13) 0.28039(16) 0.44834(13) 0.0323(7) Uani 1 1 d . . . . .
C204 C 0.36448(13) 0.33865(15) 0.45081(13) 0.0316(7) Uani 1 1 d . . . . .
C205 C 0.36342(13) 0.36657(15) 0.49722(13) 0.0318(7) Uani 1 1 d . . . . .
C206 C 0.37713(13) 0.33545(15) 0.54081(13) 0.0316(7) Uani 1 1 d . . . . .
C207 C 0.34805(13) 0.34136(15) 0.58331(13) 0.0333(8) Uani 1 1 d . . . . .
C208 C 0.30592(14) 0.37921(15) 0.58210(13) 0.0324(8) Uani 1 1 d . . . . .
C209 C 0.26001(14) 0.36083(15) 0.60383(12) 0.0317(8) Uani 1 1 d . . . . .
C210 C 0.25823(14) 0.30599(16) 0.62590(12) 0.0324(8) Uani 1 1 d . . . . .
C211 C 0.21323(13) 0.27108(15) 0.61911(12) 0.0308(7) Uani 1 1 d . . . . .
C212 C 0.17106(13) 0.29069(16) 0.58983(13) 0.0323(8) Uani 1 1 d . . . . .
C213 C 0.14394(13) 0.25222(16) 0.55662(13) 0.0336(8) Uani 1 1 d . . . . .
C214 C 0.16061(13) 0.19467(16) 0.55366(13) 0.0337(8) Uani 1 1 d . . . . .
C215 C 0.16177(14) 0.16673(16) 0.50683(14) 0.0353(8) Uani 1 1 d . . . . .
C216 C 0.14729(13) 0.19686(16) 0.46320(14) 0.0348(8) Uani 1 1 d . . . . .
C217 C 0.17638(14) 0.19037(16) 0.42133(13) 0.0344(8) Uani 1 1 d . . . . .
C218 C 0.21954(15) 0.15400(15) 0.42293(13) 0.0348(8) Uani 1 1 d . . . . .
C219 C 0.26492(14) 0.17117(15) 0.40152(13) 0.0343(8) Uani 1 1 d . . . . .
C220 C 0.26712(15) 0.22592(16) 0.37906(13) 0.0352(8) Uani 1 1 d . . . . .
C221 C 0.30773(14) 0.15091(15) 0.43115(14) 0.0344(8) Uani 1 1 d . . . . .
C222 C 0.35158(13) 0.18587(15) 0.43839(13) 0.0328(8) Uani 1 1 d . . . . .
C223 C 0.37682(13) 0.19106(15) 0.48623(14) 0.0333(8) Uani 1 1 d . . . . .
C224 C 0.39510(13) 0.24880(16) 0.49199(13) 0.0322(8) Uani 1 1 d . . . . .
C225 C 0.39346(13) 0.27672(16) 0.53870(13) 0.0318(7) Uani 1 1 d . . . . .
C226 C 0.37338(13) 0.24599(15) 0.57850(13) 0.0314(7) Uani 1 1 d . . . . .
C227 C 0.34727(13) 0.28684(15) 0.60840(13) 0.0317(7) Uani 1 1 d . . . . .
C228 C 0.30153(13) 0.26887(15) 0.62984(12) 0.0305(7) Uani 1 1 d . . . . .
C229 C 0.28377(13) 0.21070(15) 0.62265(12) 0.0307(7) Uani 1 1 d . . . . .
C230 C 0.22914(13) 0.21188(15) 0.61796(12) 0.0317(7) Uani 1 1 d . . . . .
C231 C 0.20220(13) 0.17313(15) 0.58457(13) 0.0330(8) Uani 1 1 d . . . . .
C232 C 0.23087(14) 0.13382(15) 0.55622(14) 0.0337(8) Uani 1 1 d . . . . .
C233 C 0.20575(14) 0.12930(15) 0.50834(14) 0.0345(8) Uani 1 1 d . . . . .
C234 C 0.23396(14) 0.12258(14) 0.46644(13) 0.0338(8) Uani 1 1 d . . . . .
C235 C 0.28844(15) 0.12111(14) 0.47176(13) 0.0341(8) Uani 1 1 d . . . . .
C236 C 0.31333(14) 0.12583(15) 0.51931(14) 0.0346(8) Uani 1 1 d . . . . .
C237 C 0.35817(13) 0.16061(15) 0.52674(13) 0.0330(8) Uani 1 1 d . . . . .
C238 C 0.35653(13) 0.18832(15) 0.57325(13) 0.0327(8) Uani 1 1 d . . . . .
C239 C 0.31132(13) 0.17037(15) 0.59523(13) 0.0314(7) Uani 1 1 d . . . . .
C240 C 0.28462(14) 0.13149(14) 0.56208(13) 0.0319(7) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.012(4) . ?
Mg1 N1 2.017(4) . ?
Mg1 C184 2.385(4) . ?
Mg1 C183 2.402(4) . ?
Mg1 C185 2.505(4) . ?
Mg1 C182 2.511(4) . ?
Mg1 C181 2.551(4) . ?
Mg2 N3 2.015(3) . ?
Mg2 N4 2.035(3) . ?
Mg2 C220 2.443(4) . ?
Mg2 C200 2.444(4) . ?
Mg2 C201 2.499(4) . ?
Mg2 C186 2.527(4) . ?
Mg2 C187 2.603(4) . ?
Mg3 N6 2.023(4) . ?
Mg3 N5 2.034(4) . ?
Mg3 C203 2.391(4) . ?
Mg3 C202 2.417(4) . ?
Mg3 C224 2.450(4) . ?
Mg3 C222 2.584(4) . ?
Mg3 C223 2.596(4) . ?
Mg4 N7 2.012(3) . ?
Mg4 N8 2.031(4) . ?
Mg4 C226 2.392(4) . ?
Mg4 C227 2.396(4) . ?
Mg4 C225 2.474(4) . ?
Mg4 C207 2.578(4) . ?
Mg4 C206 2.616(4) . ?
Mg5 N10 2.019(4) . ?
Mg5 N9 2.032(4) . ?
Mg5 C230 2.472(4) . ?
Mg5 C211 2.473(4) . ?
Mg5 C210 2.504(4) . ?
Mg5 C228 2.505(4) . ?
Mg5 C229 2.537(4) . ?
Mg6 N11 2.003(4) . ?
Mg6 N12 2.003(4) . ?
Mg6 C215 2.402(4) . ?
Mg6 C233 2.417(4) . ?
Mg6 C214 2.470(4) . ?
Mg6 C232 2.474(4) . ?
Mg6 C231 2.477(4) . ?
N1 C2 1.336(5) . ?
N1 C6 1.433(6) . ?
N2 C4 1.334(5) . ?
N2 C16 1.436(6) . ?
N3 C32 1.343(5) . ?
N3 C36 1.450(5) . ?
N4 C34 1.315(5) . ?
N4 C46 1.461(5) . ?
N5 C62 1.322(5) . ?
N5 C66 1.465(6) . ?
N6 C64 1.353(6) . ?
N6 C76 1.434(6) . ?
N7 C92 1.344(5) . ?
N7 C96 1.439(5) . ?
N8 C94 1.322(5) . ?
N8 C06A 1.46(3) . ?
N8 C106 1.475(17) . ?
N9 C122 1.323(5) . ?
N9 C126 1.443(6) . ?
N10 C124 1.364(6) . ?
N10 C136 1.429(6) . ?
N11 C152 1.334(5) . ?
N11 C156 1.450(6) . ?
N12 C154 1.335(5) . ?
N12 C166 1.443(5) . ?
C1 C2 1.521(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.387(7) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(7) . ?
C6 C11 1.410(6) . ?
C7 C8 1.378(7) . ?
C7 C12 1.503(6) . ?
C8 C9 1.396(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C11 C14 1.505(7) . ?
C12 C13 1.505(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.496(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.375(8) . ?
C16 C21 1.405(7) . ?
C17 C18 1.424(9) . ?
C17 C22 1.513(10) . ?
C18 C19 1.362(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.344(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C24 1.518(9) . ?
C22 C23 1.410(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.512(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.395(6) . ?
C33 C34 1.410(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.516(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(7) . ?
C36 C41 1.401(6) . ?
C37 C38 1.406(7) . ?
C37 C42 1.517(7) . ?
C38 C39 1.371(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(7) . ?
C40 H40 0.9500 . ?
C41 C44 1.490(7) . ?
C42 C43 1.460(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.523(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.388(7) . ?
C46 C51 1.401(6) . ?
C47 C48 1.403(7) . ?
C47 C52 1.501(7) . ?
C48 C49 1.370(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.406(7) . ?
C50 H50 0.9500 . ?
C51 C54 1.493(7) . ?
C52 C53 1.531(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.524(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C61 C62 1.514(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.411(6) . ?
C63 C64 1.397(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.508(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.384(7) . ?
C66 C67 1.387(7) . ?
C67 C68 1.404(6) . ?
C67 C72 1.508(7) . ?
C68 C69 1.355(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.358(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.422(8) . ?
C70 H70 0.9500 . ?
C71 C74 1.519(8) . ?
C71 C74A 1.527(9) . ?
C72 C73 1.502(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.511(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74A C75A 1.515(10) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76 C77 1.396(7) . ?
C76 C81 1.424(7) . ?
C77 C78 1.392(7) . ?
C77 C82 1.513(8) . ?
C78 C79 1.376(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.369(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(8) . ?
C80 H80 0.9500 . ?
C81 C84 1.505(8) . ?
C82 C83 1.493(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.448(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C91 C92 1.523(6) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.400(6) . ?
C93 C94 1.404(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.505(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C101 1.404(6) . ?
C96 C97 1.416(6) . ?
C97 C98 1.408(7) . ?
C97 C102 1.508(7) . ?
C98 C99 1.376(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.375(8) . ?
C99 H99 0.9500 . ?
C100 C101 1.392(6) . ?
C100 H100 0.9500 . ?
C101 C104 1.502(6) . ?
C102 C103 1.524(7) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C104 C105 1.504(7) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C106 C107 1.419(15) . ?
C106 C111 1.421(13) . ?
C107 C108 1.408(12) . ?
C107 C112 1.506(9) . ?
C108 C109 1.386(15) . ?
C108 H108 0.9500 . ?
C109 C110 1.407(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.397(14) . ?
C110 H110 0.9500 . ?
C111 C114 1.503(9) . ?
C112 C113 1.516(9) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C06A C11A 1.394(18) . ?
C06A C07A 1.415(16) . ?
C07A C08A 1.390(14) . ?
C07A C12A 1.503(19) . ?
C08A C09A 1.387(16) . ?
C08A H08A 0.9500 . ?
C09A C10A 1.389(18) . ?
C09A H09A 0.9500 . ?
C10A C11A 1.377(18) . ?
C10A H10K 0.9500 . ?
C11A C114 1.499(10) . ?
C12A C13A 1.524(9) . ?
C12A H12I 0.9900 . ?
C12A H12J 0.9900 . ?
C13A H13N 0.9800 . ?
C13A H13O 0.9800 . ?
C13A H13P 0.9800 . ?
C114 C115 1.521(9) . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C121 C122 1.511(7) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C122 C123 1.406(7) . ?
C123 C124 1.380(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.522(7) . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C126 C131 1.390(7) . ?
C126 C127 1.402(6) . ?
C127 C128 1.396(7) . ?
C127 C132 1.512(7) . ?
C128 C129 1.364(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.370(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.411(7) . ?
C130 H130 0.9500 . ?
C131 C134 1.498(7) . ?
C132 C133 1.513(7) . ?
C132 H13D 0.9900 . ?
C132 H13E 0.9900 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C134 C135 1.533(7) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C136 C137 1.391(7) . ?
C136 C141 1.417(7) . ?
C137 C138 1.403(7) . ?
C137 C142 1.502(8) . ?
C138 C139 1.376(9) . ?
C138 H138 0.9500 . ?
C139 C140 1.372(10) . ?
C139 H139 0.9500 . ?
C140 C141 1.378(8) . ?
C140 H140 0.9500 . ?
C141 C144 1.514(10) . ?
C142 C143 1.517(7) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C144 C145 1.486(9) . ?
C144 H14H 0.9900 . ?
C144 H14I 0.9900 . ?
C145 H14J 0.9800 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C151 C152 1.525(6) . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 C153 1.395(7) . ?
C153 C154 1.404(6) . ?
C153 H153 0.9500 . ?
C154 C155 1.509(6) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C156 C157 1.401(7) . ?
C156 C161 1.408(7) . ?
C157 C158 1.401(8) . ?
C157 C162 1.493(9) . ?
C158 C159 1.367(9) . ?
C158 H158 0.9500 . ?
C159 C160 1.368(9) . ?
C159 H159 0.9500 . ?
C160 C161 1.407(7) . ?
C160 H160 0.9500 . ?
C161 C164 1.477(6) . ?
C162 C163 1.493(9) . ?
C162 H16A 0.9900 . ?
C162 H16B 0.9900 . ?
C163 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C164 C16A 1.458(9) . ?
C164 C165 1.482(9) . ?
C164 H16F 0.9900 . ?
C164 H16G 0.9900 . ?
C164 H16H 0.9900 . ?
C164 H16I 0.9900 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C16A H16M 0.9800 . ?
C16A H16N 0.9800 . ?
C16A H16O 0.9800 . ?
C166 C171 1.384(7) . ?
C166 C167 1.418(6) . ?
C167 C168 1.397(8) . ?
C167 C172 1.491(8) . ?
C168 C169 1.371(9) . ?
C168 H168 0.9500 . ?
C169 C170 1.371(8) . ?
C169 H169 0.9500 . ?
C170 C171 1.391(7) . ?
C170 H170 0.9500 . ?
C171 C174 1.519(7) . ?
C172 C173 1.499(8) . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C173 H17C 0.9800 . ?
C173 H17D 0.9800 . ?
C173 H17E 0.9800 . ?
C174 C175 1.515(7) . ?
C174 H17F 0.9900 . ?
C174 H17G 0.9900 . ?
C175 H17H 0.9800 . ?
C175 H17I 0.9800 . ?
C175 H17J 0.9800 . ?
C181 C186 1.424(5) . ?
C181 C182 1.451(5) . ?
C181 C185 1.452(5) . ?
C182 C189 1.421(5) . ?
C182 C183 1.452(5) . ?
C183 C192 1.418(5) . ?
C183 C184 1.450(5) . ?
C184 C195 1.423(5) . ?
C184 C185 1.447(5) . ?
C185 C198 1.409(5) . ?
C186 C187 1.437(5) . ?
C186 C200 1.444(5) . ?
C187 C188 1.417(5) . ?
C187 C201 1.457(5) . ?
C188 C204 1.435(5) . ?
C188 C189 1.449(5) . ?
C189 C190 1.430(5) . ?
C190 C191 1.420(5) . ?
C190 C205 1.442(5) . ?
C191 C192 1.431(5) . ?
C191 C208 1.437(5) . ?
C192 C193 1.435(5) . ?
C193 C194 1.422(5) . ?
C193 C209 1.431(5) . ?
C194 C195 1.425(5) . ?
C194 C212 1.447(5) . ?
C195 C196 1.446(5) . ?
C196 C197 1.412(5) . ?
C196 C213 1.430(5) . ?
C197 C198 1.438(5) . ?
C197 C216 1.444(5) . ?
C198 C199 1.441(5) . ?
C199 C200 1.419(5) . ?
C199 C217 1.438(5) . ?
C200 C220 1.457(5) . ?
C201 C220 1.440(5) . ?
C201 C202 1.447(5) . ?
C202 C203 1.441(5) . ?
C202 C222 1.452(5) . ?
C203 C204 1.419(5) . ?
C203 C224 1.445(5) . ?
C204 C205 1.432(5) . ?
C205 C206 1.427(5) . ?
C206 C225 1.440(5) . ?
C206 C207 1.442(5) . ?
C207 C208 1.421(5) . ?
C207 C227 1.448(5) . ?
C208 C209 1.449(5) . ?
C209 C210 1.418(5) . ?
C210 C228 1.434(5) . ?
C210 C211 1.445(5) . ?
C211 C212 1.410(5) . ?
C211 C230 1.446(5) . ?
C212 C213 1.439(5) . ?
C213 C214 1.418(5) . ?
C214 C231 1.438(5) . ?
C214 C215 1.443(5) . ?
C215 C216 1.421(5) . ?
C215 C233 1.453(5) . ?
C216 C217 1.429(5) . ?
C217 C218 1.421(5) . ?
C218 C219 1.425(5) . ?
C218 C234 1.433(5) . ?
C219 C220 1.421(5) . ?
C219 C221 1.433(5) . ?
C221 C222 1.422(5) . ?
C221 C235 1.433(5) . ?
C222 C223 1.441(5) . ?
C223 C237 1.432(5) . ?
C223 C224 1.437(5) . ?
C224 C225 1.441(5) . ?
C225 C226 1.435(5) . ?
C226 C238 1.423(5) . ?
C226 C227 1.458(5) . ?
C227 C228 1.439(5) . ?
C228 C229 1.446(5) . ?
C229 C239 1.432(5) . ?
C229 C230 1.443(5) . ?
C230 C231 1.444(5) . ?
C231 C232 1.447(5) . ?
C232 C240 1.422(5) . ?
C232 C233 1.439(5) . ?
C233 C234 1.417(5) . ?
C234 C235 1.440(5) . ?
C235 C236 1.429(5) . ?
C236 C237 1.441(5) . ?
C236 C240 1.442(5) . ?
C237 C238 1.434(5) . ?
C238 C239 1.434(5) . ?
C239 C240 1.439(5) . ?

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
N2 Mg1 N1 94.32(16) . . ?
N2 Mg1 C184 113.32(15) . . ?
N1 Mg1 C184 132.22(15) . . ?
N2 Mg1 C183 148.32(15) . . ?
N1 Mg1 C183 107.44(15) . . ?
C184 Mg1 C183 35.26(12) . . ?
N2 Mg1 C185 99.64(15) . . ?
N1 Mg1 C185 164.38(15) . . ?
C184 Mg1 C185 34.31(12) . . ?
C183 Mg1 C185 56.97(12) . . ?
N2 Mg1 C182 150.27(16) . . ?
N1 Mg1 C182 112.64(14) . . ?
C184 Mg1 C182 57.27(12) . . ?
C183 Mg1 C182 34.28(12) . . ?
C185 Mg1 C182 55.76(12) . . ?
N2 Mg1 C181 116.96(15) . . ?
N1 Mg1 C181 141.51(15) . . ?
C184 Mg1 C181 56.72(12) . . ?
C183 Mg1 C181 56.50(12) . . ?
C185 Mg1 C181 33.37(12) . . ?
C182 Mg1 C181 33.31(11) . . ?
N3 Mg2 N4 93.62(14) . . ?
N3 Mg2 C220 168.49(14) . . ?
N4 Mg2 C220 96.95(13) . . ?
N3 Mg2 C200 145.65(15) . . ?
N4 Mg2 C200 103.31(13) . . ?
C220 Mg2 C200 34.70(12) . . ?
N3 Mg2 C201 134.92(14) . . ?
N4 Mg2 C201 122.45(14) . . ?
C220 Mg2 C201 33.85(12) . . ?
C200 Mg2 C201 56.58(12) . . ?
N3 Mg2 C186 117.85(14) . . ?
N4 Mg2 C186 135.07(14) . . ?
C220 Mg2 C186 56.31(12) . . ?
C200 Mg2 C186 33.72(12) . . ?
C201 Mg2 C186 55.64(12) . . ?
N3 Mg2 C187 114.20(13) . . ?
N4 Mg2 C187 152.06(13) . . ?
C220 Mg2 C187 55.11(12) . . ?
C200 Mg2 C187 54.93(12) . . ?
C201 Mg2 C187 33.11(11) . . ?
C186 Mg2 C187 32.50(11) . . ?
N6 Mg3 N5 94.41(15) . . ?
N6 Mg3 C203 166.16(15) . . ?
N5 Mg3 C203 98.55(14) . . ?
N6 Mg3 C202 132.02(15) . . ?
N5 Mg3 C202 122.73(15) . . ?
C203 Mg3 C202 34.87(12) . . ?
N6 Mg3 C224 143.60(15) . . ?
N5 Mg3 C224 107.13(14) . . ?
C203 Mg3 C224 34.72(12) . . ?
C202 Mg3 C224 57.33(12) . . ?
N6 Mg3 C222 110.80(14) . . ?
N5 Mg3 C222 154.11(14) . . ?
C203 Mg3 C222 55.85(12) . . ?
C202 Mg3 C222 33.54(12) . . ?
C224 Mg3 C222 55.11(12) . . ?
N6 Mg3 C223 115.95(14) . . ?
N5 Mg3 C223 138.73(15) . . ?
C203 Mg3 C223 55.60(12) . . ?
C202 Mg3 C223 55.45(12) . . ?
C224 Mg3 C223 32.94(12) . . ?
C222 Mg3 C223 32.30(12) . . ?
N7 Mg4 N8 95.09(15) . . ?
N7 Mg4 C226 164.18(14) . . ?
N8 Mg4 C226 99.68(14) . . ?
N7 Mg4 C227 129.37(14) . . ?
N8 Mg4 C227 124.88(14) . . ?
C226 Mg4 C227 35.47(12) . . ?
N7 Mg4 C225 144.03(14) . . ?
N8 Mg4 C225 106.96(14) . . ?
C226 Mg4 C225 34.25(12) . . ?
C227 Mg4 C225 57.47(12) . . ?
N7 Mg4 C207 109.17(14) . . ?
N8 Mg4 C207 155.40(14) . . ?
C226 Mg4 C207 55.78(12) . . ?
C227 Mg4 C207 33.59(12) . . ?
C225 Mg4 C207 54.69(12) . . ?
N7 Mg4 C206 115.48(13) . . ?
N8 Mg4 C206 137.72(14) . . ?
C226 Mg4 C206 55.36(12) . . ?
C227 Mg4 C206 55.73(12) . . ?
C225 Mg4 C206 32.70(11) . . ?
C207 Mg4 C206 32.22(11) . . ?
N10 Mg5 N9 93.61(15) . . ?
N10 Mg5 C230 119.25(15) . . ?
N9 Mg5 C230 131.73(14) . . ?
N10 Mg5 C211 147.45(15) . . ?
N9 Mg5 C211 100.42(14) . . ?
C230 Mg5 C211 33.99(12) . . ?
N10 Mg5 C210 169.16(15) . . ?
N9 Mg5 C210 96.31(14) . . ?
C230 Mg5 C210 55.92(12) . . ?
C211 Mg5 C210 33.74(12) . . ?
N10 Mg5 C228 136.05(14) . . ?
N9 Mg5 C228 122.33(14) . . ?
C230 Mg5 C228 56.02(11) . . ?
C211 Mg5 C228 55.97(12) . . ?
C210 Mg5 C228 33.29(12) . . ?
N10 Mg5 C229 115.13(14) . . ?
N9 Mg5 C229 151.26(14) . . ?
C230 Mg5 C229 33.45(11) . . ?
C211 Mg5 C229 55.54(11) . . ?
C210 Mg5 C229 55.00(11) . . ?
C228 Mg5 C229 33.33(11) . . ?
N11 Mg6 N12 95.29(15) . . ?
N11 Mg6 C215 117.08(15) . . ?
N12 Mg6 C215 129.53(15) . . ?
N11 Mg6 C233 152.15(15) . . ?
N12 Mg6 C233 105.34(14) . . ?
C215 Mg6 C233 35.09(13) . . ?
N11 Mg6 C214 100.40(14) . . ?
N12 Mg6 C214 162.36(15) . . ?
C215 Mg6 C214 34.41(12) . . ?
C233 Mg6 C214 57.22(12) . . ?
N11 Mg6 C232 148.59(16) . . ?
N12 Mg6 C232 111.56(14) . . ?
C215 Mg6 C232 57.25(12) . . ?
C233 Mg6 C232 34.20(12) . . ?
C214 Mg6 C232 56.39(12) . . ?
N11 Mg6 C231 114.93(15) . . ?
N12 Mg6 C231 141.76(15) . . ?
C215 Mg6 C231 57.07(12) . . ?
C233 Mg6 C231 56.98(12) . . ?
C214 Mg6 C231 33.80(12) . . ?
C232 Mg6 C231 33.98(12) . . ?
C2 N1 C6 120.2(4) . . ?
C2 N1 Mg1 122.1(3) . . ?
C6 N1 Mg1 117.5(3) . . ?
C4 N2 C16 120.2(4) . . ?
C4 N2 Mg1 123.2(3) . . ?
C16 N2 Mg1 116.5(3) . . ?
C32 N3 C36 115.0(3) . . ?
C32 N3 Mg2 119.7(3) . . ?
C36 N3 Mg2 125.2(3) . . ?
C34 N4 C46 119.6(3) . . ?
C34 N4 Mg2 123.1(3) . . ?
C46 N4 Mg2 117.3(2) . . ?
C62 N5 C66 119.1(4) . . ?
C62 N5 Mg3 122.9(3) . . ?
C66 N5 Mg3 118.0(3) . . ?
C64 N6 C76 116.6(4) . . ?
C64 N6 Mg3 119.3(3) . . ?
C76 N6 Mg3 124.0(3) . . ?
C92 N7 C96 115.0(3) . . ?
C92 N7 Mg4 118.5(3) . . ?
C96 N7 Mg4 126.4(3) . . ?
C94 N8 C06A 120.8(9) . . ?
C94 N8 C106 115.8(8) . . ?
C94 N8 Mg4 121.7(3) . . ?
C06A N8 Mg4 117.1(9) . . ?
C106 N8 Mg4 122.3(7) . . ?
C122 N9 C126 121.4(4) . . ?
C122 N9 Mg5 122.9(3) . . ?
C126 N9 Mg5 115.7(2) . . ?
C124 N10 C136 116.6(4) . . ?
C124 N10 Mg5 119.2(3) . . ?
C136 N10 Mg5 124.2(3) . . ?
C152 N11 C156 119.9(4) . . ?
C152 N11 Mg6 122.3(3) . . ?
C156 N11 Mg6 117.8(3) . . ?
C154 N12 C166 119.6(4) . . ?
C154 N12 Mg6 122.2(3) . . ?
C166 N12 Mg6 118.0(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 124.7(4) . . ?
N1 C2 C1 118.2(4) . . ?
C3 C2 C1 117.1(4) . . ?
C2 C3 C4 129.8(4) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 123.7(4) . . ?
N2 C4 C5 118.7(5) . . ?
C3 C4 C5 117.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.9(4) . . ?
C7 C6 N1 119.9(4) . . ?
C11 C6 N1 118.9(4) . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 C12 122.0(5) . . ?
C6 C7 C12 119.2(4) . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.0(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C6 117.9(5) . . ?
C10 C11 C14 119.6(5) . . ?
C6 C11 C14 122.5(5) . . ?
C7 C12 C13 116.0(4) . . ?
C7 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C7 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
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 . . ?
C15 C14 C11 112.3(5) . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.3(5) . . ?
C17 C16 N2 120.1(5) . . ?
C21 C16 N2 118.4(5) . . ?
C16 C17 C18 118.0(6) . . ?
C16 C17 C22 122.0(6) . . ?
C18 C17 C22 120.0(7) . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 120.7(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 118.3(6) . . ?
C20 C21 C24 121.7(6) . . ?
C16 C21 C24 120.0(5) . . ?
C23 C22 C17 117.9(7) . . ?
C23 C22 H22A 107.8 . . ?
C17 C22 H22A 107.8 . . ?
C23 C22 H22B 107.8 . . ?
C17 C22 H22B 107.8 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 C25 116.3(6) . . ?
C21 C24 H24A 108.2 . . ?
C25 C24 H24A 108.2 . . ?
C21 C24 H24B 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 124.4(4) . . ?
N3 C32 C31 119.5(4) . . ?
C33 C32 C31 116.1(4) . . ?
C32 C33 C34 129.6(4) . . ?
C32 C33 H33 115.2 . . ?
C34 C33 H33 115.2 . . ?
N4 C34 C33 122.6(4) . . ?
N4 C34 C35 121.6(4) . . ?
C33 C34 C35 115.8(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 121.3(4) . . ?
C37 C36 N3 117.5(4) . . ?
C41 C36 N3 121.1(4) . . ?
C36 C37 C38 118.6(5) . . ?
C36 C37 C42 121.2(4) . . ?
C38 C37 C42 120.2(5) . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 121.9(5) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C40 117.3(5) . . ?
C36 C41 C44 122.7(4) . . ?
C40 C41 C44 120.0(5) . . ?
C43 C42 C37 118.7(6) . . ?
C43 C42 H42A 107.6 . . ?
C37 C42 H42A 107.6 . . ?
C43 C42 H42B 107.6 . . ?
C37 C42 H42B 107.6 . . ?
H42A C42 H42B 107.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 C45 115.7(4) . . ?
C41 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
C41 C44 H44B 108.3 . . ?
C45 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
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 . . ?
C47 C46 C51 123.2(4) . . ?
C47 C46 N4 117.9(4) . . ?
C51 C46 N4 118.4(4) . . ?
C46 C47 C48 117.3(5) . . ?
C46 C47 C52 122.4(4) . . ?
C48 C47 C52 120.3(5) . . ?
C49 C48 C47 120.7(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 116.8(5) . . ?
C46 C51 C54 121.4(4) . . ?
C50 C51 C54 121.8(5) . . ?
C47 C52 C53 113.3(4) . . ?
C47 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C47 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 C55 117.4(5) . . ?
C51 C54 H54A 108.0 . . ?
C55 C54 H54A 108.0 . . ?
C51 C54 H54B 108.0 . . ?
C55 C54 H54B 108.0 . . ?
H54A C54 H54B 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 C63 122.5(4) . . ?
N5 C62 C61 121.0(4) . . ?
C63 C62 C61 116.5(4) . . ?
C64 C63 C62 130.2(4) . . ?
C64 C63 H63 114.9 . . ?
C62 C63 H63 114.9 . . ?
N6 C64 C63 124.8(4) . . ?
N6 C64 C65 118.6(4) . . ?
C63 C64 C65 116.6(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 121.9(4) . . ?
C71 C66 N5 117.6(4) . . ?
C67 C66 N5 120.2(4) . . ?
C66 C67 C68 117.5(5) . . ?
C66 C67 C72 123.4(4) . . ?
C68 C67 C72 119.1(5) . . ?
C69 C68 C67 121.8(5) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 120.5(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C71 120.4(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 118.0(5) . . ?
C66 C71 C74 124.1(7) . . ?
C70 C71 C74 116.9(7) . . ?
C66 C71 C74A 119.4(10) . . ?
C70 C71 C74A 120.1(10) . . ?
C73 C72 C67 115.2(4) . . ?
C73 C72 H72A 108.5 . . ?
C67 C72 H72A 108.5 . . ?
C73 C72 H72B 108.5 . . ?
C67 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
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 . . ?
C75 C74 C71 109.3(7) . . ?
C75 C74 H74A 109.8 . . ?
C71 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C71 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C75A C74A C71 106.3(12) . . ?
C75A C74A H74C 110.5 . . ?
C71 C74A H74C 110.5 . . ?
C75A C74A H74D 110.5 . . ?
C71 C74A H74D 110.5 . . ?
H74C C74A H74D 108.7 . . ?
C74A C75A H75D 109.5 . . ?
C74A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C74A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C77 C76 C81 121.0(5) . . ?
C77 C76 N6 121.7(5) . . ?
C81 C76 N6 117.2(4) . . ?
C78 C77 C76 118.3(6) . . ?
C78 C77 C82 120.9(5) . . ?
C76 C77 C82 120.8(5) . . ?
C79 C78 C77 121.3(6) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80 C79 C78 120.0(6) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 121.9(6) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C76 117.4(6) . . ?
C80 C81 C84 122.1(6) . . ?
C76 C81 C84 120.5(5) . . ?
C83 C82 C77 117.0(5) . . ?
C83 C82 H82A 108.0 . . ?
C77 C82 H82A 108.0 . . ?
C83 C82 H82B 108.0 . . ?
C77 C82 H82B 108.0 . . ?
H82A C82 H82B 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C81 118.4(7) . . ?
C85 C84 H84A 107.7 . . ?
C81 C84 H84A 107.7 . . ?
C85 C84 H84B 107.7 . . ?
C81 C84 H84B 107.7 . . ?
H84A C84 H84B 107.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7 C92 C93 125.0(4) . . ?
N7 C92 C91 119.9(4) . . ?
C93 C92 C91 115.1(4) . . ?
C92 C93 C94 130.2(4) . . ?
C92 C93 H93 114.9 . . ?
C94 C93 H93 114.9 . . ?
N8 C94 C93 122.6(4) . . ?
N8 C94 C95 121.1(4) . . ?
C93 C94 C95 116.3(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C96 C97 121.6(4) . . ?
C101 C96 N7 121.3(4) . . ?
C97 C96 N7 117.1(4) . . ?
C98 C97 C96 117.9(5) . . ?
C98 C97 C102 122.5(4) . . ?
C96 C97 C102 119.6(4) . . ?
C99 C98 C97 120.2(5) . . ?
C99 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C100 C99 C98 121.1(5) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C99 C100 C101 121.4(5) . . ?
C99 C100 H100 119.3 . . ?
C101 C100 H100 119.3 . . ?
C100 C101 C96 117.8(4) . . ?
C100 C101 C104 122.2(4) . . ?
C96 C101 C104 120.0(4) . . ?
C97 C102 C103 116.3(4) . . ?
C97 C102 H10A 108.2 . . ?
C103 C102 H10A 108.2 . . ?
C97 C102 H10B 108.2 . . ?
C103 C102 H10B 108.2 . . ?
H10A C102 H10B 107.4 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10C C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C104 C105 115.9(4) . . ?
C101 C104 H10F 108.3 . . ?
C105 C104 H10F 108.3 . . ?
C101 C104 H10G 108.3 . . ?
C105 C104 H10G 108.3 . . ?
H10F C104 H10G 107.4 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
C107 C106 C111 128.3(12) . . ?
C107 C106 N8 118.5(11) . . ?
C111 C106 N8 113.1(12) . . ?
C108 C107 C106 115.7(10) . . ?
C108 C107 C112 120.1(10) . . ?
C106 C107 C112 124.1(10) . . ?
C109 C108 C107 120.1(12) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 119.6(16) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 H109 120.2 . . ?
C111 C110 C109 126.0(17) . . ?
C111 C110 H110 117.0 . . ?
C109 C110 H110 117.0 . . ?
C110 C111 C106 110.1(13) . . ?
C110 C111 C114 121.5(14) . . ?
C106 C111 C114 127.1(11) . . ?
C107 C112 C113 110.3(8) . . ?
C107 C112 H11A 109.6 . . ?
C113 C112 H11A 109.6 . . ?
C107 C112 H11B 109.6 . . ?
C113 C112 H11B 109.6 . . ?
H11A C112 H11B 108.1 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C11A C06A C07A 114.8(19) . . ?
C11A C06A N8 129.8(15) . . ?
C07A C06A N8 115.3(19) . . ?
C08A C07A C06A 119.1(17) . . ?
C08A C07A C12A 118.8(12) . . ?
C06A C07A C12A 122.0(16) . . ?
C09A C08A C07A 121.5(15) . . ?
C09A C08A H08A 119.2 . . ?
C07A C08A H08A 119.2 . . ?
C08A C09A C10A 122(2) . . ?
C08A C09A H09A 119.0 . . ?
C10A C09A H09A 119.0 . . ?
C11A C10A C09A 113(2) . . ?
C11A C10A H10K 123.3 . . ?
C09A C10A H10K 123.3 . . ?
C10A C11A C06A 128.6(19) . . ?
C10A C11A C114 116(2) . . ?
C06A C11A C114 111.8(16) . . ?
C07A C12A C13A 112.3(15) . . ?
C07A C12A H12I 109.1 . . ?
C13A C12A H12I 109.1 . . ?
C07A C12A H12J 109.1 . . ?
C13A C12A H12J 109.1 . . ?
H12I C12A H12J 107.9 . . ?
C12A C13A H13N 109.5 . . ?
C12A C13A H13O 109.5 . . ?
H13N C13A H13O 109.5 . . ?
C12A C13A H13P 109.5 . . ?
H13N C13A H13P 109.5 . . ?
H13O C13A H13P 109.5 . . ?
C11A C114 C115 108.1(14) . . ?
C111 C114 C115 118.1(11) . . ?
C111 C114 H11F 107.8 . . ?
C115 C114 H11F 107.8 . . ?
C111 C114 H11G 107.8 . . ?
C115 C114 H11G 107.8 . . ?
H11F C114 H11G 107.1 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N9 C122 C123 122.8(4) . . ?
N9 C122 C121 121.2(5) . . ?
C123 C122 C121 115.9(4) . . ?
C124 C123 C122 129.5(4) . . ?
C124 C123 H123 115.3 . . ?
C122 C123 H123 115.3 . . ?
N10 C124 C123 124.8(4) . . ?
N10 C124 C125 118.1(5) . . ?
C123 C124 C125 117.1(4) . . ?
C124 C125 H12F 109.5 . . ?
C124 C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12F C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C131 C126 C127 122.1(4) . . ?
C131 C126 N9 117.2(4) . . ?
C127 C126 N9 120.1(4) . . ?
C128 C127 C126 116.9(5) . . ?
C128 C127 C132 122.4(4) . . ?
C126 C127 C132 120.6(4) . . ?
C129 C128 C127 122.0(5) . . ?
C129 C128 H128 119.0 . . ?
C127 C128 H128 119.0 . . ?
C128 C129 C130 120.7(5) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C131 120.0(5) . . ?
C129 C130 H130 120.0 . . ?
C131 C130 H130 120.0 . . ?
C126 C131 C130 118.3(5) . . ?
C126 C131 C134 122.6(5) . . ?
C130 C131 C134 119.2(5) . . ?
C127 C132 C133 115.6(4) . . ?
C127 C132 H13D 108.4 . . ?
C133 C132 H13D 108.4 . . ?
C127 C132 H13E 108.4 . . ?
C133 C132 H13E 108.4 . . ?
H13D C132 H13E 107.4 . . ?
C132 C133 H13F 109.5 . . ?
C132 C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
H13F C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C134 C135 112.9(4) . . ?
C131 C134 H13I 109.0 . . ?
C135 C134 H13I 109.0 . . ?
C131 C134 H13J 109.0 . . ?
C135 C134 H13J 109.0 . . ?
H13I C134 H13J 107.8 . . ?
C134 C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C135 H13M 109.5 . . ?
H13K C135 H13M 109.5 . . ?
H13L C135 H13M 109.5 . . ?
C137 C136 C141 121.3(5) . . ?
C137 C136 N10 120.7(4) . . ?
C141 C136 N10 117.9(5) . . ?
C136 C137 C138 117.5(5) . . ?
C136 C137 C142 122.5(4) . . ?
C138 C137 C142 119.9(5) . . ?
C139 C138 C137 121.2(6) . . ?
C139 C138 H138 119.4 . . ?
C137 C138 H138 119.4 . . ?
C140 C139 C138 120.6(6) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 H139 119.7 . . ?
C139 C140 C141 120.7(6) . . ?
C139 C140 H140 119.6 . . ?
C141 C140 H140 119.6 . . ?
C140 C141 C136 118.6(6) . . ?
C140 C141 C144 121.5(6) . . ?
C136 C141 C144 119.9(5) . . ?
C137 C142 C143 114.6(4) . . ?
C137 C142 H14C 108.6 . . ?
C143 C142 H14C 108.6 . . ?
C137 C142 H14D 108.6 . . ?
C143 C142 H14D 108.6 . . ?
H14C C142 H14D 107.6 . . ?
C142 C143 H14E 109.5 . . ?
C142 C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C142 C143 H14G 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
C145 C144 C141 117.1(7) . . ?
C145 C144 H14H 108.0 . . ?
C141 C144 H14H 108.0 . . ?
C145 C144 H14I 108.0 . . ?
C141 C144 H14I 108.0 . . ?
H14H C144 H14I 107.3 . . ?
C144 C145 H14J 109.5 . . ?
C144 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C144 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C152 C151 H15D 109.5 . . ?
C152 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C152 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N11 C152 C153 124.4(4) . . ?
N11 C152 C151 118.4(4) . . ?
C153 C152 C151 117.2(4) . . ?
C152 C153 C154 129.5(4) . . ?
C152 C153 H153 115.2 . . ?
C154 C153 H153 115.2 . . ?
N12 C154 C153 124.1(4) . . ?
N12 C154 C155 118.6(4) . . ?
C153 C154 C155 117.3(4) . . ?
C154 C155 H15G 109.5 . . ?
C154 C155 H15H 109.5 . . ?
H15G C155 H15H 109.5 . . ?
C154 C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
C157 C156 C161 122.6(5) . . ?
C157 C156 N11 117.8(5) . . ?
C161 C156 N11 119.3(4) . . ?
C156 C157 C158 117.0(6) . . ?
C156 C157 C162 121.7(5) . . ?
C158 C157 C162 121.2(5) . . ?
C159 C158 C157 121.4(6) . . ?
C159 C158 H158 119.3 . . ?
C157 C158 H158 119.3 . . ?
C158 C159 C160 120.9(6) . . ?
C158 C159 H159 119.5 . . ?
C160 C159 H159 119.5 . . ?
C159 C160 C161 121.1(6) . . ?
C159 C160 H160 119.4 . . ?
C161 C160 H160 119.4 . . ?
C160 C161 C156 116.9(5) . . ?
C160 C161 C164 122.6(5) . . ?
C156 C161 C164 120.5(5) . . ?
C163 C162 C157 118.3(6) . . ?
C163 C162 H16A 107.7 . . ?
C157 C162 H16A 107.7 . . ?
C163 C162 H16B 107.7 . . ?
C157 C162 H16B 107.7 . . ?
H16A C162 H16B 107.1 . . ?
C162 C163 H16C 109.5 . . ?
C162 C163 H16D 109.5 . . ?
H16C C163 H16D 109.5 . . ?
C162 C163 H16E 109.5 . . ?
H16C C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C16A C164 C161 116.3(9) . . ?
C161 C164 C165 115.0(7) . . ?
C161 C164 H16F 108.5 . . ?
C165 C164 H16F 108.5 . . ?
C161 C164 H16G 108.5 . . ?
C165 C164 H16G 108.5 . . ?
H16F C164 H16G 107.5 . . ?
C16A C164 H16H 108.2 . . ?
C161 C164 H16H 108.2 . . ?
C16A C164 H16I 108.2 . . ?
C161 C164 H16I 108.2 . . ?
H16H C164 H16I 107.4 . . ?
C164 C165 H16J 109.5 . . ?
C164 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C164 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C164 C16A H16M 109.5 . . ?
C164 C16A H16N 109.5 . . ?
H16M C16A H16N 109.5 . . ?
C164 C16A H16O 109.5 . . ?
H16M C16A H16O 109.5 . . ?
H16N C16A H16O 109.5 . . ?
C171 C166 C167 121.3(4) . . ?
C171 C166 N12 120.2(4) . . ?
C167 C166 N12 118.2(4) . . ?
C168 C167 C166 117.1(5) . . ?
C168 C167 C172 120.2(5) . . ?
C166 C167 C172 122.7(5) . . ?
C169 C168 C167 121.8(5) . . ?
C169 C168 H168 119.1 . . ?
C167 C168 H168 119.1 . . ?
C168 C169 C170 120.0(5) . . ?
C168 C169 H169 120.0 . . ?
C170 C169 H169 120.0 . . ?
C169 C170 C171 120.9(6) . . ?
C169 C170 H170 119.5 . . ?
C171 C170 H170 119.5 . . ?
C166 C171 C170 118.9(5) . . ?
C166 C171 C174 119.5(4) . . ?
C170 C171 C174 121.6(5) . . ?
C167 C172 C173 113.5(5) . . ?
C167 C172 H17A 108.9 . . ?
C173 C172 H17A 108.9 . . ?
C167 C172 H17B 108.9 . . ?
C173 C172 H17B 108.9 . . ?
H17A C172 H17B 107.7 . . ?
C172 C173 H17C 109.5 . . ?
C172 C173 H17D 109.5 . . ?
H17C C173 H17D 109.5 . . ?
C172 C173 H17E 109.5 . . ?
H17C C173 H17E 109.5 . . ?
H17D C173 H17E 109.5 . . ?
C175 C174 C171 116.5(4) . . ?
C175 C174 H17F 108.2 . . ?
C171 C174 H17F 108.2 . . ?
C175 C174 H17G 108.2 . . ?
C171 C174 H17G 108.2 . . ?
H17F C174 H17G 107.3 . . ?
C174 C175 H17H 109.5 . . ?
C174 C175 H17I 109.5 . . ?
H17H C175 H17I 109.5 . . ?
C174 C175 H17J 109.5 . . ?
H17H C175 H17J 109.5 . . ?
H17I C175 H17J 109.5 . . ?
C186 C181 C182 119.2(3) . . ?
C186 C181 C185 118.9(3) . . ?
C182 C181 C185 107.8(3) . . ?
C186 C181 Mg1 156.8(2) . . ?
C182 C181 Mg1 71.8(2) . . ?
C185 C181 Mg1 71.6(2) . . ?
C189 C182 C181 120.9(3) . . ?
C189 C182 C183 119.5(3) . . ?
C181 C182 C183 108.0(3) . . ?
C189 C182 Mg1 152.9(2) . . ?
C181 C182 Mg1 74.8(2) . . ?
C183 C182 Mg1 68.8(2) . . ?
C192 C183 C184 120.2(3) . . ?
C192 C183 C182 120.5(3) . . ?
C184 C183 C182 108.1(3) . . ?
C192 C183 Mg1 147.8(3) . . ?
C184 C183 Mg1 71.7(2) . . ?
C182 C183 Mg1 77.0(2) . . ?
C195 C184 C185 119.9(3) . . ?
C195 C184 C183 120.2(3) . . ?
C185 C184 C183 107.9(3) . . ?
C195 C184 Mg1 147.3(3) . . ?
C185 C184 Mg1 77.4(2) . . ?
C183 C184 Mg1 73.0(2) . . ?
C198 C185 C184 120.4(3) . . ?
C198 C185 C181 121.6(3) . . ?
C184 C185 C181 108.2(3) . . ?
C198 C185 Mg1 150.7(3) . . ?
C184 C185 Mg1 68.3(2) . . ?
C181 C185 Mg1 75.0(2) . . ?
C181 C186 C187 120.0(3) . . ?
C181 C186 C200 119.0(3) . . ?
C187 C186 C200 108.0(3) . . ?
C181 C186 Mg2 152.0(2) . . ?
C187 C186 Mg2 76.6(2) . . ?
C200 C186 Mg2 70.0(2) . . ?
C188 C187 C186 120.8(3) . . ?
C188 C187 C201 120.8(3) . . ?
C186 C187 C201 108.3(3) . . ?
C188 C187 Mg2 154.5(2) . . ?
C186 C187 Mg2 70.9(2) . . ?
C201 C187 Mg2 69.5(2) . . ?
C187 C188 C204 120.0(3) . . ?
C187 C188 C189 120.0(3) . . ?
C204 C188 C189 107.2(3) . . ?
C182 C189 C190 119.7(3) . . ?
C182 C189 C188 119.2(3) . . ?
C190 C189 C188 108.5(3) . . ?
C191 C190 C189 120.4(3) . . ?
C191 C190 C205 120.0(3) . . ?
C189 C190 C205 107.6(3) . . ?
C190 C191 C192 120.6(3) . . ?
C190 C191 C208 120.6(3) . . ?
C192 C191 C208 107.7(3) . . ?
C183 C192 C191 119.2(3) . . ?
C183 C192 C193 119.1(3) . . ?
C191 C192 C193 109.0(3) . . ?
C194 C193 C209 120.5(3) . . ?
C194 C193 C192 120.4(3) . . ?
C209 C193 C192 107.5(3) . . ?
C193 C194 C195 120.9(3) . . ?
C193 C194 C212 120.0(3) . . ?
C195 C194 C212 107.2(3) . . ?
C184 C195 C194 119.1(3) . . ?
C184 C195 C196 119.3(3) . . ?
C194 C195 C196 109.2(3) . . ?
C197 C196 C213 120.6(3) . . ?
C197 C196 C195 120.2(3) . . ?
C213 C196 C195 107.1(3) . . ?
C196 C197 C198 120.5(3) . . ?
C196 C197 C216 120.6(3) . . ?
C198 C197 C216 107.5(3) . . ?
C185 C198 C197 119.7(3) . . ?
C185 C198 C199 119.7(3) . . ?
C197 C198 C199 107.4(3) . . ?
C200 C199 C217 119.4(3) . . ?
C200 C199 C198 119.0(3) . . ?
C217 C199 C198 109.1(3) . . ?
C199 C200 C186 121.8(3) . . ?
C199 C200 C220 119.8(3) . . ?
C186 C200 C220 107.9(3) . . ?
C199 C200 Mg2 146.5(3) . . ?
C186 C200 Mg2 76.3(2) . . ?
C220 C200 Mg2 72.6(2) . . ?
C220 C201 C202 118.4(3) . . ?
C220 C201 C187 107.6(3) . . ?
C202 C201 C187 119.2(3) . . ?
C220 C201 Mg2 71.0(2) . . ?
C202 C201 Mg2 152.6(3) . . ?
C187 C201 Mg2 77.4(2) . . ?
C203 C202 C201 118.5(3) . . ?
C203 C202 C222 107.7(3) . . ?
C201 C202 C222 119.2(3) . . ?
C203 C202 Mg3 71.6(2) . . ?
C201 C202 Mg3 149.7(3) . . ?
C222 C202 Mg3 79.6(2) . . ?
C204 C203 C202 121.8(3) . . ?
C204 C203 C224 121.1(3) . . ?
C202 C203 C224 108.0(3) . . ?
C204 C203 Mg3 145.1(3) . . ?
C202 C203 Mg3 73.5(2) . . ?
C224 C203 Mg3 74.9(2) . . ?
C203 C204 C205 120.0(3) . . ?
C203 C204 C188 119.6(3) . . ?
C205 C204 C188 108.5(3) . . ?
C206 C205 C204 119.7(3) . . ?
C206 C205 C190 119.3(3) . . ?
C204 C205 C190 108.2(3) . . ?
C205 C206 C225 120.8(3) . . ?
C205 C206 C207 120.5(3) . . ?
C225 C206 C207 107.4(3) . . ?
C205 C206 Mg4 155.0(2) . . ?
C225 C206 Mg4 68.22(19) . . ?
C207 C206 Mg4 72.4(2) . . ?
C208 C207 C206 119.8(3) . . ?
C208 C207 C227 121.6(3) . . ?
C206 C207 C227 108.9(3) . . ?
C208 C207 Mg4 152.8(3) . . ?
C206 C207 Mg4 75.3(2) . . ?
C227 C207 Mg4 66.3(2) . . ?
C207 C208 C191 119.7(3) . . ?
C207 C208 C209 118.8(3) . . ?
C191 C208 C209 107.7(3) . . ?
C210 C209 C193 119.5(3) . . ?
C210 C209 C208 119.6(3) . . ?
C193 C209 C208 108.2(3) . . ?
C209 C210 C228 122.0(3) . . ?
C209 C210 C211 120.2(3) . . ?
C228 C210 C211 108.4(3) . . ?
C209 C210 Mg5 148.5(2) . . ?
C228 C210 Mg5 73.4(2) . . ?
C211 C210 Mg5 71.96(19) . . ?
C212 C211 C210 120.5(3) . . ?
C212 C211 C230 121.3(3) . . ?
C210 C211 C230 107.7(3) . . ?
C212 C211 Mg5 148.2(2) . . ?
C210 C211 Mg5 74.3(2) . . ?
C230 C211 Mg5 73.0(2) . . ?
C211 C212 C213 120.3(3) . . ?
C211 C212 C194 119.3(3) . . ?
C213 C212 C194 108.0(3) . . ?
C214 C213 C196 119.4(3) . . ?
C214 C213 C212 118.9(3) . . ?
C196 C213 C212 108.5(3) . . ?
C213 C214 C231 121.8(3) . . ?
C213 C214 C215 120.2(3) . . ?
C231 C214 C215 108.1(3) . . ?
C213 C214 Mg6 150.8(3) . . ?
C231 C214 Mg6 73.4(2) . . ?
C215 C214 Mg6 70.2(2) . . ?
C216 C215 C214 120.5(3) . . ?
C216 C215 C233 119.7(3) . . ?
C214 C215 C233 107.9(3) . . ?
C216 C215 Mg6 149.1(3) . . ?
C214 C215 Mg6 75.4(2) . . ?
C233 C215 Mg6 73.0(2) . . ?
C215 C216 C217 119.6(3) . . ?
C215 C216 C197 118.7(3) . . ?
C217 C216 C197 109.1(3) . . ?
C218 C217 C216 120.6(3) . . ?
C218 C217 C199 120.3(3) . . ?
C216 C217 C199 106.9(3) . . ?
C217 C218 C219 120.9(3) . . ?
C217 C218 C234 120.3(3) . . ?
C219 C218 C234 107.4(3) . . ?
C220 C219 C218 119.3(3) . . ?
C220 C219 C221 119.4(3) . . ?
C218 C219 C221 109.2(3) . . ?
C219 C220 C201 122.0(3) . . ?
C219 C220 C200 120.2(3) . . ?
C201 C220 C200 107.9(3) . . ?
C219 C220 Mg2 146.5(3) . . ?
C201 C220 Mg2 75.2(2) . . ?
C200 C220 Mg2 72.7(2) . . ?
C222 C221 C219 119.9(3) . . ?
C222 C221 C235 119.7(3) . . ?
C219 C221 C235 107.2(3) . . ?
C221 C222 C223 120.3(3) . . ?
C221 C222 C202 120.9(3) . . ?
C223 C222 C202 107.8(3) . . ?
C221 C222 Mg3 154.3(3) . . ?
C223 C222 Mg3 74.3(2) . . ?
C202 C222 Mg3 66.9(2) . . ?
C237 C223 C224 120.6(3) . . ?
C237 C223 C222 120.2(3) . . ?
C224 C223 C222 108.2(3) . . ?
C237 C223 Mg3 154.5(2) . . ?
C224 C223 Mg3 67.95(19) . . ?
C222 C223 Mg3 73.4(2) . . ?
C223 C224 C225 119.6(3) . . ?
C223 C224 C203 108.0(3) . . ?
C225 C224 C203 118.9(3) . . ?
C223 C224 Mg3 79.1(2) . . ?
C225 C224 Mg3 149.9(3) . . ?
C203 C224 Mg3 70.4(2) . . ?
C226 C225 C206 108.6(3) . . ?
C226 C225 C224 118.9(3) . . ?
C206 C225 C224 119.5(3) . . ?
C226 C225 Mg4 69.7(2) . . ?
C206 C225 Mg4 79.1(2) . . ?
C224 C225 Mg4 150.2(3) . . ?
C238 C226 C225 121.6(3) . . ?
C238 C226 C227 121.3(3) . . ?
C225 C226 C227 108.1(3) . . ?
C238 C226 Mg4 144.8(3) . . ?
C225 C226 Mg4 76.0(2) . . ?
C227 C226 Mg4 72.4(2) . . ?
C228 C227 C207 119.2(3) . . ?
C228 C227 C226 118.5(3) . . ?
C207 C227 C226 106.6(3) . . ?
C228 C227 Mg4 149.4(3) . . ?
C207 C227 Mg4 80.1(2) . . ?
C226 C227 Mg4 72.1(2) . . ?
C210 C228 C227 118.7(3) . . ?
C210 C228 C229 107.8(3) . . ?
C227 C228 C229 119.4(3) . . ?
C210 C228 Mg5 73.3(2) . . ?
C227 C228 Mg5 152.4(2) . . ?
C229 C228 Mg5 74.6(2) . . ?
C239 C229 C230 120.3(3) . . ?
C239 C229 C228 121.2(3) . . ?
C230 C229 C228 108.0(3) . . ?
C239 C229 Mg5 152.3(2) . . ?
C230 C229 Mg5 70.81(19) . . ?
C228 C229 Mg5 72.11(19) . . ?
C229 C230 C231 119.8(3) . . ?
C229 C230 C211 107.9(3) . . ?
C231 C230 C211 118.7(3) . . ?
C229 C230 Mg5 75.7(2) . . ?
C231 C230 Mg5 151.0(2) . . ?
C211 C230 Mg5 73.0(2) . . ?
C214 C231 C230 119.0(3) . . ?
C214 C231 C232 108.2(3) . . ?
C230 C231 C232 118.9(3) . . ?
C214 C231 Mg6 72.8(2) . . ?
C230 C231 Mg6 154.4(3) . . ?
C232 C231 Mg6 72.9(2) . . ?
C240 C232 C233 120.2(3) . . ?
C240 C232 C231 121.1(3) . . ?
C233 C232 C231 108.0(3) . . ?
C240 C232 Mg6 151.7(3) . . ?
C233 C232 Mg6 70.7(2) . . ?
C231 C232 Mg6 73.1(2) . . ?
C234 C233 C232 120.8(3) . . ?
C234 C233 C215 120.2(3) . . ?
C232 C233 C215 107.8(3) . . ?
C234 C233 Mg6 149.2(3) . . ?
C232 C233 Mg6 75.1(2) . . ?
C215 C233 Mg6 71.9(2) . . ?
C233 C234 C218 119.5(3) . . ?
C233 C234 C235 119.6(3) . . ?
C218 C234 C235 108.1(3) . . ?
C236 C235 C221 120.4(3) . . ?
C236 C235 C234 119.5(3) . . ?
C221 C235 C234 108.1(3) . . ?
C235 C236 C237 120.1(3) . . ?
C235 C236 C240 120.9(3) . . ?
C237 C236 C240 107.6(3) . . ?
C223 C237 C238 119.8(3) . . ?
C223 C237 C236 119.3(3) . . ?
C238 C237 C236 108.1(3) . . ?
C226 C238 C237 119.4(3) . . ?
C226 C238 C239 119.9(3) . . ?
C237 C238 C239 108.3(3) . . ?
C229 C239 C238 119.5(3) . . ?
C229 C239 C240 120.1(3) . . ?
C238 C239 C240 107.9(3) . . ?
C232 C240 C239 119.7(3) . . ?
C232 C240 C236 118.9(3) . . ?
C239 C240 C236 108.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -167.8(4) . . . . ?
Mg1 N1 C2 C3 6.5(7) . . . . ?
C6 N1 C2 C1 10.1(7) . . . . ?
Mg1 N1 C2 C1 -175.6(4) . . . . ?
N1 C2 C3 C4 8.1(8) . . . . ?
C1 C2 C3 C4 -169.9(5) . . . . ?
C16 N2 C4 C3 174.1(5) . . . . ?
Mg1 N2 C4 C3 -2.6(7) . . . . ?
C16 N2 C4 C5 -4.1(7) . . . . ?
Mg1 N2 C4 C5 179.1(4) . . . . ?
C2 C3 C4 N2 -10.3(8) . . . . ?
C2 C3 C4 C5 168.0(5) . . . . ?
C2 N1 C6 C7 -105.6(5) . . . . ?
Mg1 N1 C6 C7 79.8(4) . . . . ?
C2 N1 C6 C11 80.8(5) . . . . ?
Mg1 N1 C6 C11 -93.8(4) . . . . ?
C11 C6 C7 C8 -0.2(6) . . . . ?
N1 C6 C7 C8 -173.7(4) . . . . ?
C11 C6 C7 C12 -179.8(4) . . . . ?
N1 C6 C7 C12 6.7(6) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C12 C7 C8 C9 -179.7(5) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C9 C10 C11 1.0(9) . . . . ?
C9 C10 C11 C6 -0.5(8) . . . . ?
C9 C10 C11 C14 177.8(6) . . . . ?
C7 C6 C11 C10 0.1(7) . . . . ?
N1 C6 C11 C10 173.6(4) . . . . ?
C7 C6 C11 C14 -178.2(4) . . . . ?
N1 C6 C11 C14 -4.7(7) . . . . ?
C8 C7 C12 C13 3.0(6) . . . . ?
C6 C7 C12 C13 -177.3(4) . . . . ?
C10 C11 C14 C15 -68.5(7) . . . . ?
C6 C11 C14 C15 109.7(6) . . . . ?
C4 N2 C16 C17 90.4(6) . . . . ?
Mg1 N2 C16 C17 -92.6(5) . . . . ?
C4 N2 C16 C21 -94.9(5) . . . . ?
Mg1 N2 C16 C21 82.1(5) . . . . ?
C21 C16 C17 C18 -1.5(8) . . . . ?
N2 C16 C17 C18 173.0(5) . . . . ?
C21 C16 C17 C22 177.8(6) . . . . ?
N2 C16 C17 C22 -7.7(8) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C22 C17 C18 C19 -179.1(7) . . . . ?
C17 C18 C19 C20 0.9(10) . . . . ?
C18 C19 C20 C21 -0.7(10) . . . . ?
C19 C20 C21 C16 -0.6(8) . . . . ?
C19 C20 C21 C24 -178.9(6) . . . . ?
C17 C16 C21 C20 1.7(7) . . . . ?
N2 C16 C21 C20 -172.9(4) . . . . ?
C17 C16 C21 C24 -179.9(5) . . . . ?
N2 C16 C21 C24 5.5(6) . . . . ?
C16 C17 C22 C23 130.3(8) . . . . ?
C18 C17 C22 C23 -50.5(12) . . . . ?
C20 C21 C24 C25 11.1(8) . . . . ?
C16 C21 C24 C25 -167.2(5) . . . . ?
C36 N3 C32 C33 157.6(4) . . . . ?
Mg2 N3 C32 C33 -20.7(6) . . . . ?
C36 N3 C32 C31 -21.1(6) . . . . ?
Mg2 N3 C32 C31 160.6(4) . . . . ?
N3 C32 C33 C34 -5.2(8) . . . . ?
C31 C32 C33 C34 173.5(5) . . . . ?
C46 N4 C34 C33 -179.7(4) . . . . ?
Mg2 N4 C34 C33 -0.4(6) . . . . ?
C46 N4 C34 C35 -3.0(6) . . . . ?
Mg2 N4 C34 C35 176.4(3) . . . . ?
C32 C33 C34 N4 17.4(8) . . . . ?
C32 C33 C34 C35 -159.5(5) . . . . ?
C32 N3 C36 C37 -72.6(5) . . . . ?
Mg2 N3 C36 C37 105.5(4) . . . . ?
C32 N3 C36 C41 109.7(5) . . . . ?
Mg2 N3 C36 C41 -72.1(5) . . . . ?
C41 C36 C37 C38 -3.8(8) . . . . ?
N3 C36 C37 C38 178.5(5) . . . . ?
C41 C36 C37 C42 175.4(5) . . . . ?
N3 C36 C37 C42 -2.3(7) . . . . ?
C36 C37 C38 C39 1.2(9) . . . . ?
C42 C37 C38 C39 -178.0(6) . . . . ?
C37 C38 C39 C40 1.8(9) . . . . ?
C38 C39 C40 C41 -2.3(9) . . . . ?
C37 C36 C41 C40 3.4(7) . . . . ?
N3 C36 C41 C40 -179.0(4) . . . . ?
C37 C36 C41 C44 -177.5(5) . . . . ?
N3 C36 C41 C44 0.1(7) . . . . ?
C39 C40 C41 C36 -0.3(8) . . . . ?
C39 C40 C41 C44 -179.4(5) . . . . ?
C36 C37 C42 C43 176.8(8) . . . . ?
C38 C37 C42 C43 -4.0(11) . . . . ?
C36 C41 C44 C45 -114.6(6) . . . . ?
C40 C41 C44 C45 64.4(7) . . . . ?
C34 N4 C46 C47 109.4(4) . . . . ?
Mg2 N4 C46 C47 -70.0(4) . . . . ?
C34 N4 C46 C51 -78.5(5) . . . . ?
Mg2 N4 C46 C51 102.1(4) . . . . ?
C51 C46 C47 C48 1.5(6) . . . . ?
N4 C46 C47 C48 173.2(4) . . . . ?
C51 C46 C47 C52 -177.2(4) . . . . ?
N4 C46 C47 C52 -5.5(6) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C52 C47 C48 C49 179.7(4) . . . . ?
C47 C48 C49 C50 -1.6(7) . . . . ?
C48 C49 C50 C51 -0.1(7) . . . . ?
C47 C46 C51 C50 -3.1(6) . . . . ?
N4 C46 C51 C50 -174.8(3) . . . . ?
C47 C46 C51 C54 174.1(4) . . . . ?
N4 C46 C51 C54 2.5(6) . . . . ?
C49 C50 C51 C46 2.3(6) . . . . ?
C49 C50 C51 C54 -174.9(4) . . . . ?
C46 C47 C52 C53 -79.1(6) . . . . ?
C48 C47 C52 C53 102.2(6) . . . . ?
C46 C51 C54 C55 -168.4(4) . . . . ?
C50 C51 C54 C55 8.7(7) . . . . ?
C66 N5 C62 C63 -179.1(4) . . . . ?
Mg3 N5 C62 C63 2.5(6) . . . . ?
C66 N5 C62 C61 -1.2(7) . . . . ?
Mg3 N5 C62 C61 -179.6(4) . . . . ?
N5 C62 C63 C64 14.9(8) . . . . ?
C61 C62 C63 C64 -163.1(5) . . . . ?
C76 N6 C64 C63 159.2(5) . . . . ?
Mg3 N6 C64 C63 -17.2(6) . . . . ?
C76 N6 C64 C65 -19.0(7) . . . . ?
Mg3 N6 C64 C65 164.7(4) . . . . ?
C62 C63 C64 N6 -6.3(9) . . . . ?
C62 C63 C64 C65 171.9(5) . . . . ?
C62 N5 C66 C71 103.8(5) . . . . ?
Mg3 N5 C66 C71 -77.7(5) . . . . ?
C62 N5 C66 C67 -82.7(5) . . . . ?
Mg3 N5 C66 C67 95.8(4) . . . . ?
C71 C66 C67 C68 0.4(6) . . . . ?
N5 C66 C67 C68 -172.8(4) . . . . ?
C71 C66 C67 C72 177.4(5) . . . . ?
N5 C66 C67 C72 4.2(6) . . . . ?
C66 C67 C68 C69 0.4(6) . . . . ?
C72 C67 C68 C69 -176.8(4) . . . . ?
C67 C68 C69 C70 -1.0(8) . . . . ?
C68 C69 C70 C71 0.8(8) . . . . ?
C67 C66 C71 C70 -0.5(8) . . . . ?
N5 C66 C71 C70 172.8(4) . . . . ?
C67 C66 C71 C74 -168.7(6) . . . . ?
N5 C66 C71 C74 4.7(8) . . . . ?
C67 C66 C71 C74A 161.5(8) . . . . ?
N5 C66 C71 C74A -25.1(9) . . . . ?
C69 C70 C71 C66 0.0(8) . . . . ?
C69 C70 C71 C74 169.0(6) . . . . ?
C69 C70 C71 C74A -162.0(8) . . . . ?
C66 C67 C72 C73 125.4(5) . . . . ?
C68 C67 C72 C73 -57.6(6) . . . . ?
C66 C71 C74 C75 -87.2(11) . . . . ?
C70 C71 C74 C75 104.6(10) . . . . ?
C66 C71 C74A C75A 104.6(15) . . . . ?
C70 C71 C74A C75A -93.8(16) . . . . ?
C64 N6 C76 C77 103.6(5) . . . . ?
Mg3 N6 C76 C77 -80.3(5) . . . . ?
C64 N6 C76 C81 -76.8(6) . . . . ?
Mg3 N6 C76 C81 99.3(4) . . . . ?
C81 C76 C77 C78 0.5(7) . . . . ?
N6 C76 C77 C78 -180.0(4) . . . . ?
C81 C76 C77 C82 179.1(4) . . . . ?
N6 C76 C77 C82 -1.4(7) . . . . ?
C76 C77 C78 C79 2.2(8) . . . . ?
C82 C77 C78 C79 -176.3(5) . . . . ?
C77 C78 C79 C80 -2.8(10) . . . . ?
C78 C79 C80 C81 0.5(10) . . . . ?
C79 C80 C81 C76 2.1(9) . . . . ?
C79 C80 C81 C84 -177.6(6) . . . . ?
C77 C76 C81 C80 -2.6(7) . . . . ?
N6 C76 C81 C80 177.9(5) . . . . ?
C77 C76 C81 C84 177.1(5) . . . . ?
N6 C76 C81 C84 -2.5(7) . . . . ?
C78 C77 C82 C83 -23.5(7) . . . . ?
C76 C77 C82 C83 157.9(5) . . . . ?
C80 C81 C84 C85 -26.5(11) . . . . ?
C76 C81 C84 C85 153.9(8) . . . . ?
C96 N7 C92 C93 160.1(4) . . . . ?
Mg4 N7 C92 C93 -16.6(6) . . . . ?
C96 N7 C92 C91 -17.6(6) . . . . ?
Mg4 N7 C92 C91 165.6(3) . . . . ?
N7 C92 C93 C94 -8.9(8) . . . . ?
C91 C92 C93 C94 169.0(5) . . . . ?
C06A N8 C94 C93 177.1(10) . . . . ?
C106 N8 C94 C93 -171.9(7) . . . . ?
Mg4 N8 C94 C93 3.8(6) . . . . ?
C06A N8 C94 C95 -4.4(11) . . . . ?
C106 N8 C94 C95 6.7(9) . . . . ?
Mg4 N8 C94 C95 -177.7(4) . . . . ?
C92 C93 C94 N8 16.4(8) . . . . ?
C92 C93 C94 C95 -162.1(5) . . . . ?
C92 N7 C96 C101 103.7(4) . . . . ?
Mg4 N7 C96 C101 -79.9(5) . . . . ?
C92 N7 C96 C97 -75.5(5) . . . . ?
Mg4 N7 C96 C97 100.9(4) . . . . ?
C101 C96 C97 C98 -3.4(6) . . . . ?
N7 C96 C97 C98 175.8(4) . . . . ?
C101 C96 C97 C102 176.3(4) . . . . ?
N7 C96 C97 C102 -4.4(6) . . . . ?
C96 C97 C98 C99 1.6(7) . . . . ?
C102 C97 C98 C99 -178.1(5) . . . . ?
C97 C98 C99 C100 1.1(8) . . . . ?
C98 C99 C100 C101 -2.2(8) . . . . ?
C99 C100 C101 C96 0.4(7) . . . . ?
C99 C100 C101 C104 -177.9(5) . . . . ?
C97 C96 C101 C100 2.4(6) . . . . ?
N7 C96 C101 C100 -176.8(4) . . . . ?
C97 C96 C101 C104 -179.3(4) . . . . ?
N7 C96 C101 C104 1.5(6) . . . . ?
C98 C97 C102 C103 -6.1(7) . . . . ?
C96 C97 C102 C103 174.2(5) . . . . ?
C100 C101 C104 C105 -16.1(6) . . . . ?
C96 C101 C104 C105 165.6(4) . . . . ?
C94 N8 C106 C107 89.7(12) . . . . ?
Mg4 N8 C106 C107 -85.9(13) . . . . ?
C94 N8 C106 C111 -91.4(13) . . . . ?
Mg4 N8 C106 C111 93.0(12) . . . . ?
C111 C106 C107 C108 0.0(17) . . . . ?
N8 C106 C107 C108 178.7(12) . . . . ?
C111 C106 C107 C112 -177.2(16) . . . . ?
N8 C106 C107 C112 1.5(18) . . . . ?
C106 C107 C108 C109 -0.3(14) . . . . ?
C112 C107 C108 C109 177.1(13) . . . . ?
C107 C108 C109 C110 -1(2) . . . . ?
C108 C109 C110 C111 3(3) . . . . ?
C109 C110 C111 C106 -3(3) . . . . ?
C109 C110 C111 C114 165(2) . . . . ?
C107 C106 C111 C110 1(3) . . . . ?
N8 C106 C111 C110 -177.4(16) . . . . ?
C107 C106 C111 C114 -165.9(19) . . . . ?
N8 C106 C111 C114 15(2) . . . . ?
C108 C107 C112 C113 -89.7(12) . . . . ?
C106 C107 C112 C113 87.4(14) . . . . ?
C94 N8 C06A C11A -64(2) . . . . ?
Mg4 N8 C06A C11A 110(2) . . . . ?
C94 N8 C06A C07A 114.3(13) . . . . ?
Mg4 N8 C06A C07A -72.1(16) . . . . ?
C11A C06A C07A C08A -1.6(19) . . . . ?
N8 C06A C07A C08A -179.8(13) . . . . ?
C11A C06A C07A C12A 176(2) . . . . ?
N8 C06A C07A C12A -3(2) . . . . ?
C06A C07A C08A C09A -3.8(16) . . . . ?
C12A C07A C08A C09A 178.9(15) . . . . ?
C07A C08A C09A C10A 7(3) . . . . ?
C08A C09A C10A C11A -5(5) . . . . ?
C09A C10A C11A C06A -1(5) . . . . ?
C09A C10A C11A C114 -158(3) . . . . ?
C07A C06A C11A C10A 4(4) . . . . ?
N8 C06A C11A C10A -178(3) . . . . ?
C07A C06A C11A C114 162(2) . . . . ?
N8 C06A C11A C114 -20(3) . . . . ?
C08A C07A C12A C13A 100.1(17) . . . . ?
C06A C07A C12A C13A -77(2) . . . . ?
C10A C11A C114 C115 -59(3) . . . . ?
C06A C11A C114 C115 140.4(19) . . . . ?
C110 C111 C114 C115 -47(2) . . . . ?
C106 C111 C114 C115 118.6(18) . . . . ?
C126 N9 C122 C123 -176.1(5) . . . . ?
Mg5 N9 C122 C123 1.9(7) . . . . ?
C126 N9 C122 C121 1.6(7) . . . . ?
Mg5 N9 C122 C121 179.5(4) . . . . ?
N9 C122 C123 C124 17.6(9) . . . . ?
C121 C122 C123 C124 -160.1(6) . . . . ?
C136 N10 C124 C123 160.7(5) . . . . ?
Mg5 N10 C124 C123 -18.2(7) . . . . ?
C136 N10 C124 C125 -19.9(7) . . . . ?
Mg5 N10 C124 C125 161.2(4) . . . . ?
C122 C123 C124 N10 -8.1(10) . . . . ?
C122 C123 C124 C125 172.5(6) . . . . ?
C122 N9 C126 C131 109.4(5) . . . . ?
Mg5 N9 C126 C131 -68.7(4) . . . . ?
C122 N9 C126 C127 -79.0(5) . . . . ?
Mg5 N9 C126 C127 102.9(4) . . . . ?
C131 C126 C127 C128 -1.7(6) . . . . ?
N9 C126 C127 C128 -172.9(4) . . . . ?
C131 C126 C127 C132 175.1(4) . . . . ?
N9 C126 C127 C132 3.9(6) . . . . ?
C126 C127 C128 C129 2.2(6) . . . . ?
C132 C127 C128 C129 -174.5(4) . . . . ?
C127 C128 C129 C130 -1.0(7) . . . . ?
C128 C129 C130 C131 -0.7(7) . . . . ?
C127 C126 C131 C130 0.0(6) . . . . ?
N9 C126 C131 C130 171.5(4) . . . . ?
C127 C126 C131 C134 -178.9(4) . . . . ?
N9 C126 C131 C134 -7.4(6) . . . . ?
C129 C130 C131 C126 1.2(6) . . . . ?
C129 C130 C131 C134 -179.9(4) . . . . ?
C128 C127 C132 C133 5.5(6) . . . . ?
C126 C127 C132 C133 -171.1(4) . . . . ?
C126 C131 C134 C135 -77.6(6) . . . . ?
C130 C131 C134 C135 103.5(5) . . . . ?
C124 N10 C136 C137 111.1(5) . . . . ?
Mg5 N10 C136 C137 -70.0(5) . . . . ?
C124 N10 C136 C141 -72.1(6) . . . . ?
Mg5 N10 C136 C141 106.7(5) . . . . ?
C141 C136 C137 C138 1.1(7) . . . . ?
N10 C136 C137 C138 177.7(4) . . . . ?
C141 C136 C137 C142 180.0(5) . . . . ?
N10 C136 C137 C142 -3.4(7) . . . . ?
C136 C137 C138 C139 -0.1(7) . . . . ?
C142 C137 C138 C139 -179.0(5) . . . . ?
C137 C138 C139 C140 -0.6(9) . . . . ?
C138 C139 C140 C141 0.3(9) . . . . ?
C139 C140 C141 C136 0.7(9) . . . . ?
C139 C140 C141 C144 -178.0(6) . . . . ?
C137 C136 C141 C140 -1.4(8) . . . . ?
N10 C136 C141 C140 -178.1(5) . . . . ?
C137 C136 C141 C144 177.4(5) . . . . ?
N10 C136 C141 C144 0.6(8) . . . . ?
C136 C137 C142 C143 -110.8(6) . . . . ?
C138 C137 C142 C143 68.1(7) . . . . ?
C140 C141 C144 C145 4.7(10) . . . . ?
C136 C141 C144 C145 -174.0(6) . . . . ?
C156 N11 C152 C153 174.6(5) . . . . ?
Mg6 N11 C152 C153 -4.6(7) . . . . ?
C156 N11 C152 C151 -5.9(7) . . . . ?
Mg6 N11 C152 C151 175.0(4) . . . . ?
N11 C152 C153 C154 -8.7(8) . . . . ?
C151 C152 C153 C154 171.7(5) . . . . ?
C166 N12 C154 C153 -170.1(4) . . . . ?
Mg6 N12 C154 C153 6.1(6) . . . . ?
C166 N12 C154 C155 8.2(6) . . . . ?
Mg6 N12 C154 C155 -175.6(3) . . . . ?
C152 C153 C154 N12 7.8(8) . . . . ?
C152 C153 C154 C155 -170.5(5) . . . . ?
C152 N11 C156 C157 -93.3(5) . . . . ?
Mg6 N11 C156 C157 85.8(5) . . . . ?
C152 N11 C156 C161 92.8(5) . . . . ?
Mg6 N11 C156 C161 -88.1(5) . . . . ?
C161 C156 C157 C158 -0.4(7) . . . . ?
N11 C156 C157 C158 -174.1(4) . . . . ?
C161 C156 C157 C162 178.5(5) . . . . ?
N11 C156 C157 C162 4.9(7) . . . . ?
C156 C157 C158 C159 0.4(8) . . . . ?
C162 C157 C158 C159 -178.6(6) . . . . ?
C157 C158 C159 C160 0.2(9) . . . . ?
C158 C159 C160 C161 -0.8(9) . . . . ?
C159 C160 C161 C156 0.8(8) . . . . ?
C159 C160 C161 C164 177.3(6) . . . . ?
C157 C156 C161 C160 -0.1(7) . . . . ?
N11 C156 C161 C160 173.5(4) . . . . ?
C157 C156 C161 C164 -176.7(5) . . . . ?
N11 C156 C161 C164 -3.1(7) . . . . ?
C156 C157 C162 C163 -148.1(6) . . . . ?
C158 C157 C162 C163 30.8(9) . . . . ?
C160 C161 C164 C16A -2.3(14) . . . . ?
C156 C161 C164 C16A 174.1(12) . . . . ?
C160 C161 C164 C165 41.0(14) . . . . ?
C156 C161 C164 C165 -142.6(13) . . . . ?
C154 N12 C166 C171 -101.8(5) . . . . ?
Mg6 N12 C166 C171 81.8(4) . . . . ?
C154 N12 C166 C167 84.0(5) . . . . ?
Mg6 N12 C166 C167 -92.5(4) . . . . ?
C171 C166 C167 C168 -0.8(7) . . . . ?
N12 C166 C167 C168 173.3(4) . . . . ?
C171 C166 C167 C172 -178.5(4) . . . . ?
N12 C166 C167 C172 -4.4(6) . . . . ?
C166 C167 C168 C169 -0.4(8) . . . . ?
C172 C167 C168 C169 177.4(5) . . . . ?
C167 C168 C169 C170 0.7(9) . . . . ?
C168 C169 C170 C171 0.2(9) . . . . ?
C167 C166 C171 C170 1.7(6) . . . . ?
N12 C166 C171 C170 -172.4(4) . . . . ?
C167 C166 C171 C174 -178.3(4) . . . . ?
N12 C166 C171 C174 7.6(6) . . . . ?
C169 C170 C171 C166 -1.4(7) . . . . ?
C169 C170 C171 C174 178.6(5) . . . . ?
C168 C167 C172 C173 -75.4(7) . . . . ?
C166 C167 C172 C173 102.3(6) . . . . ?
C166 C171 C174 C175 -176.2(4) . . . . ?
C170 C171 C174 C175 3.8(7) . . . . ?
C186 C181 C182 C189 1.7(5) . . . . ?
C185 C181 C182 C189 141.1(3) . . . . ?
Mg1 C181 C182 C189 -155.9(3) . . . . ?
C186 C181 C182 C183 -141.2(3) . . . . ?
C185 C181 C182 C183 -1.8(4) . . . . ?
Mg1 C181 C182 C183 61.2(2) . . . . ?
C186 C181 C182 Mg1 157.6(3) . . . . ?
C185 C181 C182 Mg1 -63.0(2) . . . . ?
C189 C182 C183 C192 0.8(5) . . . . ?
C181 C182 C183 C192 144.3(3) . . . . ?
Mg1 C182 C183 C192 -150.6(3) . . . . ?
C189 C182 C183 C184 -143.1(3) . . . . ?
C181 C182 C183 C184 0.4(4) . . . . ?
Mg1 C182 C183 C184 65.5(2) . . . . ?
C189 C182 C183 Mg1 151.4(3) . . . . ?
C181 C182 C183 Mg1 -65.1(2) . . . . ?
C192 C183 C184 C195 -0.2(5) . . . . ?
C182 C183 C184 C195 143.8(3) . . . . ?
Mg1 C183 C184 C195 -147.1(3) . . . . ?
C192 C183 C184 C185 -142.8(3) . . . . ?
C182 C183 C184 C185 1.2(4) . . . . ?
Mg1 C183 C184 C185 70.2(2) . . . . ?
C192 C183 C184 Mg1 147.0(3) . . . . ?
C182 C183 C184 Mg1 -69.0(2) . . . . ?
C195 C184 C185 C198 1.3(5) . . . . ?
C183 C184 C185 C198 144.0(3) . . . . ?
Mg1 C184 C185 C198 -148.7(3) . . . . ?
C195 C184 C185 C181 -145.1(3) . . . . ?
C183 C184 C185 C181 -2.3(4) . . . . ?
Mg1 C184 C185 C181 64.9(2) . . . . ?
C195 C184 C185 Mg1 150.0(3) . . . . ?
C183 C184 C185 Mg1 -67.2(2) . . . . ?
C186 C181 C185 C198 -3.7(5) . . . . ?
C182 C181 C185 C198 -143.3(3) . . . . ?
Mg1 C181 C185 C198 153.6(3) . . . . ?
C186 C181 C185 C184 142.1(3) . . . . ?
C182 C181 C185 C184 2.6(4) . . . . ?
Mg1 C181 C185 C184 -60.6(2) . . . . ?
C186 C181 C185 Mg1 -157.3(3) . . . . ?
C182 C181 C185 Mg1 63.2(2) . . . . ?
C182 C181 C186 C187 -0.7(5) . . . . ?
C185 C181 C186 C187 -135.7(3) . . . . ?
Mg1 C181 C186 C187 112.6(6) . . . . ?
C182 C181 C186 C200 136.1(3) . . . . ?
C185 C181 C186 C200 1.1(5) . . . . ?
Mg1 C181 C186 C200 -110.6(7) . . . . ?
C182 C181 C186 Mg2 -121.8(5) . . . . ?
C185 C181 C186 Mg2 103.2(6) . . . . ?
Mg1 C181 C186 Mg2 -8.5(12) . . . . ?
C181 C186 C187 C188 -0.8(5) . . . . ?
C200 C186 C187 C188 -141.8(3) . . . . ?
Mg2 C186 C187 C188 154.8(3) . . . . ?
C181 C186 C187 C201 144.7(3) . . . . ?
C200 C186 C187 C201 3.7(4) . . . . ?
Mg2 C186 C187 C201 -59.7(2) . . . . ?
C181 C186 C187 Mg2 -155.6(3) . . . . ?
C200 C186 C187 Mg2 63.4(2) . . . . ?
C186 C187 C188 C204 138.0(3) . . . . ?
C201 C187 C188 C204 -3.2(5) . . . . ?
Mg2 C187 C188 C204 -110.9(6) . . . . ?
C186 C187 C188 C189 1.4(5) . . . . ?
C201 C187 C188 C189 -139.8(3) . . . . ?
Mg2 C187 C188 C189 112.5(6) . . . . ?
C181 C182 C189 C190 -138.7(3) . . . . ?
C183 C182 C189 C190 0.1(5) . . . . ?
Mg1 C182 C189 C190 101.2(6) . . . . ?
C181 C182 C189 C188 -1.1(5) . . . . ?
C183 C182 C189 C188 137.7(3) . . . . ?
Mg1 C182 C189 C188 -121.2(5) . . . . ?
C187 C188 C189 C182 -0.5(5) . . . . ?
C204 C188 C189 C182 -141.9(3) . . . . ?
C187 C188 C189 C190 141.4(3) . . . . ?
C204 C188 C189 C190 -0.1(4) . . . . ?
C182 C189 C190 C191 -0.4(5) . . . . ?
C188 C189 C190 C191 -142.0(3) . . . . ?
C182 C189 C190 C205 142.3(3) . . . . ?
C188 C189 C190 C205 0.7(4) . . . . ?
C189 C190 C191 C192 -0.2(5) . . . . ?
C205 C190 C191 C192 -138.3(3) . . . . ?
C189 C190 C191 C208 139.3(3) . . . . ?
C205 C190 C191 C208 1.2(5) . . . . ?
C184 C183 C192 C191 138.2(3) . . . . ?
C182 C183 C192 C191 -1.3(5) . . . . ?
Mg1 C183 C192 C191 -117.7(5) . . . . ?
C184 C183 C192 C193 0.8(5) . . . . ?
C182 C183 C192 C193 -138.8(3) . . . . ?
Mg1 C183 C192 C193 104.9(5) . . . . ?
C190 C191 C192 C183 1.0(5) . . . . ?
C208 C191 C192 C183 -143.0(3) . . . . ?
C190 C191 C192 C193 142.4(3) . . . . ?
C208 C191 C192 C193 -1.6(4) . . . . ?
C183 C192 C193 C194 -0.8(5) . . . . ?
C191 C192 C193 C194 -142.2(3) . . . . ?
C183 C192 C193 C209 142.5(3) . . . . ?
C191 C192 C193 C209 1.1(4) . . . . ?
C209 C193 C194 C195 -138.3(4) . . . . ?
C192 C193 C194 C195 0.3(5) . . . . ?
C209 C193 C194 C212 -0.2(5) . . . . ?
C192 C193 C194 C212 138.5(3) . . . . ?
C185 C184 C195 C194 137.9(3) . . . . ?
C183 C184 C195 C194 -0.3(5) . . . . ?
Mg1 C184 C195 C194 -106.7(5) . . . . ?
C185 C184 C195 C196 -0.1(5) . . . . ?
C183 C184 C195 C196 -138.3(3) . . . . ?
Mg1 C184 C195 C196 115.3(5) . . . . ?
C193 C194 C195 C184 0.3(5) . . . . ?
C212 C194 C195 C184 -142.5(3) . . . . ?
C193 C194 C195 C196 142.1(3) . . . . ?
C212 C194 C195 C196 -0.7(4) . . . . ?
C184 C195 C196 C197 0.0(5) . . . . ?
C194 C195 C196 C197 -141.8(3) . . . . ?
C184 C195 C196 C213 142.7(3) . . . . ?
C194 C195 C196 C213 1.0(4) . . . . ?
C213 C196 C197 C198 -138.6(4) . . . . ?
C195 C196 C197 C198 -0.9(5) . . . . ?
C213 C196 C197 C216 0.2(5) . . . . ?
C195 C196 C197 C216 137.9(4) . . . . ?
C184 C185 C198 C197 -2.2(5) . . . . ?
C181 C185 C198 C197 139.6(4) . . . . ?
Mg1 C185 C198 C197 -101.9(6) . . . . ?
C184 C185 C198 C199 -138.3(3) . . . . ?
C181 C185 C198 C199 3.6(5) . . . . ?
Mg1 C185 C198 C199 122.0(5) . . . . ?
C196 C197 C198 C185 2.0(5) . . . . ?
C216 C197 C198 C185 -141.5(3) . . . . ?
C196 C197 C198 C199 142.9(3) . . . . ?
C216 C197 C198 C199 -0.7(4) . . . . ?
C185 C198 C199 C200 -0.7(5) . . . . ?
C197 C198 C199 C200 -141.6(3) . . . . ?
C185 C198 C199 C217 141.1(3) . . . . ?
C197 C198 C199 C217 0.2(4) . . . . ?
C217 C199 C200 C186 -139.7(3) . . . . ?
C198 C199 C200 C186 -1.8(5) . . . . ?
C217 C199 C200 C220 0.9(5) . . . . ?
C198 C199 C200 C220 138.7(3) . . . . ?
C217 C199 C200 Mg2 104.8(5) . . . . ?
C198 C199 C200 Mg2 -117.3(5) . . . . ?
C181 C186 C200 C199 1.6(5) . . . . ?
C187 C186 C200 C199 143.1(3) . . . . ?
Mg2 C186 C200 C199 -149.1(3) . . . . ?
C181 C186 C200 C220 -142.9(3) . . . . ?
C187 C186 C200 C220 -1.5(4) . . . . ?
Mg2 C186 C200 C220 66.3(2) . . . . ?
C181 C186 C200 Mg2 150.8(3) . . . . ?
C187 C186 C200 Mg2 -67.8(2) . . . . ?
C188 C187 C201 C220 141.0(3) . . . . ?
C186 C187 C201 C220 -4.5(4) . . . . ?
Mg2 C187 C201 C220 -65.0(2) . . . . ?
C188 C187 C201 C202 2.5(5) . . . . ?
C186 C187 C201 C202 -143.0(3) . . . . ?
Mg2 C187 C201 C202 156.4(3) . . . . ?
C188 C187 C201 Mg2 -154.0(3) . . . . ?
C186 C187 C201 Mg2 60.5(2) . . . . ?
C220 C201 C202 C203 -133.4(4) . . . . ?
C187 C201 C202 C203 0.8(5) . . . . ?
Mg2 C201 C202 C203 122.9(5) . . . . ?
C220 C201 C202 C222 1.1(5) . . . . ?
C187 C201 C202 C222 135.3(3) . . . . ?
Mg2 C201 C202 C222 -102.6(6) . . . . ?
C220 C201 C202 Mg3 124.1(5) . . . . ?
C187 C201 C202 Mg3 -101.7(5) . . . . ?
Mg2 C201 C202 Mg3 20.4(10) . . . . ?
C201 C202 C203 C204 -3.4(5) . . . . ?
C222 C202 C203 C204 -142.5(3) . . . . ?
Mg3 C202 C203 C204 145.3(3) . . . . ?
C201 C202 C203 C224 143.7(3) . . . . ?
C222 C202 C203 C224 4.6(4) . . . . ?
Mg3 C202 C203 C224 -67.5(2) . . . . ?
C201 C202 C203 Mg3 -148.7(3) . . . . ?
C222 C202 C203 Mg3 72.1(2) . . . . ?
C202 C203 C204 C205 141.1(3) . . . . ?
C224 C203 C204 C205 -1.8(5) . . . . ?
Mg3 C203 C204 C205 -111.1(5) . . . . ?
C202 C203 C204 C188 2.7(5) . . . . ?
C224 C203 C204 C188 -140.3(3) . . . . ?
Mg3 C203 C204 C188 110.5(5) . . . . ?
C187 C188 C204 C203 0.7(5) . . . . ?
C189 C188 C204 C203 142.1(3) . . . . ?
C187 C188 C204 C205 -142.0(3) . . . . ?
C189 C188 C204 C205 -0.6(4) . . . . ?
C203 C204 C205 C206 -0.4(5) . . . . ?
C188 C204 C205 C206 142.2(3) . . . . ?
C203 C204 C205 C190 -141.6(3) . . . . ?
C188 C204 C205 C190 1.0(4) . . . . ?
C191 C190 C205 C206 0.4(5) . . . . ?
C189 C190 C205 C206 -142.4(3) . . . . ?
C191 C190 C205 C204 141.8(3) . . . . ?
C189 C190 C205 C204 -1.0(4) . . . . ?
C204 C205 C206 C225 1.8(5) . . . . ?
C190 C205 C206 C225 138.8(3) . . . . ?
C204 C205 C206 C207 -137.4(3) . . . . ?
C190 C205 C206 C207 -0.4(5) . . . . ?
C204 C205 C206 Mg4 106.7(6) . . . . ?
C190 C205 C206 Mg4 -116.3(6) . . . . ?
C205 C206 C207 C208 -1.1(5) . . . . ?
C225 C206 C207 C208 -145.1(3) . . . . ?
Mg4 C206 C207 C208 155.4(3) . . . . ?
C205 C206 C207 C227 145.4(3) . . . . ?
C225 C206 C207 C227 1.4(4) . . . . ?
Mg4 C206 C207 C227 -58.1(2) . . . . ?
C205 C206 C207 Mg4 -156.5(3) . . . . ?
C225 C206 C207 Mg4 59.5(2) . . . . ?
C206 C207 C208 C191 2.6(5) . . . . ?
C227 C207 C208 C191 -139.6(3) . . . . ?
Mg4 C207 C208 C191 121.0(5) . . . . ?
C206 C207 C208 C209 138.1(3) . . . . ?
C227 C207 C208 C209 -4.1(5) . . . . ?
Mg4 C207 C208 C209 -103.5(6) . . . . ?
C190 C191 C208 C207 -2.7(5) . . . . ?
C192 C191 C208 C207 141.3(3) . . . . ?
C190 C191 C208 C209 -142.5(3) . . . . ?
C192 C191 C208 C209 1.5(4) . . . . ?
C194 C193 C209 C210 1.7(5) . . . . ?
C192 C193 C209 C210 -141.6(3) . . . . ?
C194 C193 C209 C208 143.1(3) . . . . ?
C192 C193 C209 C208 -0.2(4) . . . . ?
C207 C208 C209 C210 0.3(5) . . . . ?
C191 C208 C209 C210 140.6(3) . . . . ?
C207 C208 C209 C193 -141.1(3) . . . . ?
C191 C208 C209 C193 -0.8(4) . . . . ?
C193 C209 C210 C228 140.5(3) . . . . ?
C208 C209 C210 C228 3.4(5) . . . . ?
C193 C209 C210 C211 -2.2(5) . . . . ?
C208 C209 C210 C211 -139.3(3) . . . . ?
C193 C209 C210 Mg5 -107.4(5) . . . . ?
C208 C209 C210 Mg5 115.5(5) . . . . ?
C209 C210 C211 C212 1.1(5) . . . . ?
C228 C210 C211 C212 -146.0(3) . . . . ?
Mg5 C210 C211 C212 149.2(3) . . . . ?
C209 C210 C211 C230 146.1(3) . . . . ?
C228 C210 C211 C230 -1.1(4) . . . . ?
Mg5 C210 C211 C230 -65.9(2) . . . . ?
C209 C210 C211 Mg5 -148.0(3) . . . . ?
C228 C210 C211 Mg5 64.8(2) . . . . ?
C210 C211 C212 C213 137.9(3) . . . . ?
C230 C211 C212 C213 -2.3(5) . . . . ?
Mg5 C211 C212 C213 -111.5(5) . . . . ?
C210 C211 C212 C194 0.3(5) . . . . ?
C230 C211 C212 C194 -139.9(3) . . . . ?
Mg5 C211 C212 C194 111.0(5) . . . . ?
C193 C194 C212 C211 -0.8(5) . . . . ?
C195 C194 C212 C211 142.4(3) . . . . ?
C193 C194 C212 C213 -143.1(3) . . . . ?
C195 C194 C212 C213 0.1(4) . . . . ?
C197 C196 C213 C214 1.0(5) . . . . ?
C195 C196 C213 C214 -141.5(3) . . . . ?
C197 C196 C213 C212 141.7(3) . . . . ?
C195 C196 C213 C212 -0.9(4) . . . . ?
C211 C212 C213 C214 -0.5(5) . . . . ?
C194 C212 C213 C214 141.3(3) . . . . ?
C211 C212 C213 C196 -141.3(3) . . . . ?
C194 C212 C213 C196 0.5(4) . . . . ?
C196 C213 C214 C231 139.7(4) . . . . ?
C212 C213 C214 C231 3.1(5) . . . . ?
C196 C213 C214 C215 -1.8(5) . . . . ?
C212 C213 C214 C215 -138.4(3) . . . . ?
C196 C213 C214 Mg6 -105.6(6) . . . . ?
C212 C213 C214 Mg6 117.8(5) . . . . ?
C213 C214 C215 C216 1.3(5) . . . . ?
C231 C214 C215 C216 -144.9(3) . . . . ?
Mg6 C214 C215 C216 151.1(3) . . . . ?
C213 C214 C215 C233 143.9(3) . . . . ?
C231 C214 C215 C233 -2.3(4) . . . . ?
Mg6 C214 C215 C233 -66.3(2) . . . . ?
C213 C214 C215 Mg6 -149.7(3) . . . . ?
C231 C214 C215 Mg6 64.1(2) . . . . ?
C214 C215 C216 C217 137.8(4) . . . . ?
C233 C215 C216 C217 -0.5(5) . . . . ?
Mg6 C215 C216 C217 -107.9(5) . . . . ?
C214 C215 C216 C197 -0.1(5) . . . . ?
C233 C215 C216 C197 -138.3(3) . . . . ?
Mg6 C215 C216 C197 114.3(5) . . . . ?
C196 C197 C216 C215 -0.7(5) . . . . ?
C198 C197 C216 C215 142.8(3) . . . . ?
C196 C197 C216 C217 -142.6(3) . . . . ?
C198 C197 C216 C217 0.9(4) . . . . ?
C215 C216 C217 C218 0.1(5) . . . . ?
C197 C216 C217 C218 141.6(3) . . . . ?
C215 C216 C217 C199 -142.3(3) . . . . ?
C197 C216 C217 C199 -0.8(4) . . . . ?
C200 C199 C217 C218 -0.6(5) . . . . ?
C198 C199 C217 C218 -142.2(3) . . . . ?
C200 C199 C217 C216 142.0(3) . . . . ?
C198 C199 C217 C216 0.4(4) . . . . ?
C216 C217 C218 C219 -137.9(4) . . . . ?
C199 C217 C218 C219 -0.5(5) . . . . ?
C216 C217 C218 C234 1.0(5) . . . . ?
C199 C217 C218 C234 138.5(4) . . . . ?
C217 C218 C219 C220 1.1(5) . . . . ?
C234 C218 C219 C220 -142.4(3) . . . . ?
C217 C218 C219 C221 143.4(3) . . . . ?
C234 C218 C219 C221 -0.1(4) . . . . ?
C218 C219 C220 C201 140.9(4) . . . . ?
C221 C219 C220 C201 2.4(5) . . . . ?
C218 C219 C220 C200 -0.8(5) . . . . ?
C221 C219 C220 C200 -139.3(4) . . . . ?
C218 C219 C220 Mg2 -105.6(5) . . . . ?
C221 C219 C220 Mg2 115.8(5) . . . . ?
C202 C201 C220 C219 -3.4(5) . . . . ?
C187 C201 C220 C219 -142.2(3) . . . . ?
Mg2 C201 C220 C219 148.4(3) . . . . ?
C202 C201 C220 C200 142.4(3) . . . . ?
C187 C201 C220 C200 3.5(4) . . . . ?
Mg2 C201 C220 C200 -65.8(2) . . . . ?
C202 C201 C220 Mg2 -151.8(3) . . . . ?
C187 C201 C220 Mg2 69.3(2) . . . . ?
C199 C200 C220 C219 -0.2(5) . . . . ?
C186 C200 C220 C219 145.2(3) . . . . ?
Mg2 C200 C220 C219 -146.0(3) . . . . ?
C199 C200 C220 C201 -146.7(3) . . . . ?
C186 C200 C220 C201 -1.2(4) . . . . ?
Mg2 C200 C220 C201 67.5(2) . . . . ?
C199 C200 C220 Mg2 145.8(3) . . . . ?
C186 C200 C220 Mg2 -68.8(2) . . . . ?
C220 C219 C221 C222 0.9(5) . . . . ?
C218 C219 C221 C222 -141.4(3) . . . . ?
C220 C219 C221 C235 141.8(3) . . . . ?
C218 C219 C221 C235 -0.5(4) . . . . ?
C219 C221 C222 C223 136.6(4) . . . . ?
C235 C221 C222 C223 0.5(5) . . . . ?
C219 C221 C222 C202 -3.1(5) . . . . ?
C235 C221 C222 C202 -139.2(3) . . . . ?
C219 C221 C222 Mg3 -104.0(6) . . . . ?
C235 C221 C222 Mg3 119.9(6) . . . . ?
C203 C202 C222 C221 140.9(3) . . . . ?
C201 C202 C222 C221 2.0(5) . . . . ?
Mg3 C202 C222 C221 -152.5(3) . . . . ?
C203 C202 C222 C223 -3.2(4) . . . . ?
C201 C202 C222 C223 -142.0(3) . . . . ?
Mg3 C202 C222 C223 63.5(2) . . . . ?
C203 C202 C222 Mg3 -66.7(2) . . . . ?
C201 C202 C222 Mg3 154.5(3) . . . . ?
C221 C222 C223 C237 0.6(5) . . . . ?
C202 C222 C223 C237 144.9(3) . . . . ?
Mg3 C222 C223 C237 -156.4(3) . . . . ?
C221 C222 C223 C224 -143.8(3) . . . . ?
C202 C222 C223 C224 0.5(4) . . . . ?
Mg3 C222 C223 C224 59.3(2) . . . . ?
C221 C222 C223 Mg3 156.9(3) . . . . ?
C202 C222 C223 Mg3 -58.8(2) . . . . ?
C237 C223 C224 C225 -1.5(5) . . . . ?
C222 C223 C224 C225 142.6(3) . . . . ?
Mg3 C223 C224 C225 -154.6(3) . . . . ?
C237 C223 C224 C203 -141.8(3) . . . . ?
C222 C223 C224 C203 2.3(4) . . . . ?
Mg3 C223 C224 C203 65.1(2) . . . . ?
C237 C223 C224 Mg3 153.1(3) . . . . ?
C222 C223 C224 Mg3 -62.7(2) . . . . ?
C204 C203 C224 C223 143.1(3) . . . . ?
C202 C203 C224 C223 -4.3(4) . . . . ?
Mg3 C203 C224 C223 -70.9(2) . . . . ?
C204 C203 C224 C225 2.5(5) . . . . ?
C202 C203 C224 C225 -144.9(3) . . . . ?
Mg3 C203 C224 C225 148.4(3) . . . . ?
C204 C203 C224 Mg3 -145.9(3) . . . . ?
C202 C203 C224 Mg3 66.7(2) . . . . ?
C205 C206 C225 C226 -142.0(3) . . . . ?
C207 C206 C225 C226 1.9(4) . . . . ?
Mg4 C206 C225 C226 64.1(2) . . . . ?
C205 C206 C225 C224 -1.1(5) . . . . ?
C207 C206 C225 C224 142.8(3) . . . . ?
Mg4 C206 C225 C224 -155.0(3) . . . . ?
C205 C206 C225 Mg4 153.9(3) . . . . ?
C207 C206 C225 Mg4 -62.2(2) . . . . ?
C223 C224 C225 C226 -0.1(5) . . . . ?
C203 C224 C225 C226 136.0(3) . . . . ?
Mg3 C224 C225 C226 -123.2(5) . . . . ?
C223 C224 C225 C206 -137.1(3) . . . . ?
C203 C224 C225 C206 -1.0(5) . . . . ?
Mg3 C224 C225 C206 99.8(5) . . . . ?
C223 C224 C225 Mg4 99.5(5) . . . . ?
C203 C224 C225 Mg4 -124.4(5) . . . . ?
Mg3 C224 C225 Mg4 -23.5(9) . . . . ?
C206 C225 C226 C238 143.1(3) . . . . ?
C224 C225 C226 C238 1.9(5) . . . . ?
Mg4 C225 C226 C238 -146.7(3) . . . . ?
C206 C225 C226 C227 -4.4(4) . . . . ?
C224 C225 C226 C227 -145.6(3) . . . . ?
Mg4 C225 C226 C227 65.9(2) . . . . ?
C206 C225 C226 Mg4 -70.3(2) . . . . ?
C224 C225 C226 Mg4 148.5(3) . . . . ?
C208 C207 C227 C228 4.2(5) . . . . ?
C206 C207 C227 C228 -141.6(3) . . . . ?
Mg4 C207 C227 C228 154.6(3) . . . . ?
C208 C207 C227 C226 141.7(3) . . . . ?
C206 C207 C227 C226 -4.1(4) . . . . ?
Mg4 C207 C227 C226 -67.8(2) . . . . ?
C208 C207 C227 Mg4 -150.4(3) . . . . ?
C206 C207 C227 Mg4 63.7(3) . . . . ?
C238 C226 C227 C228 -4.5(5) . . . . ?
C225 C226 C227 C228 143.0(3) . . . . ?
Mg4 C226 C227 C228 -148.7(3) . . . . ?
C238 C226 C227 C207 -142.4(3) . . . . ?
C225 C226 C227 C207 5.2(4) . . . . ?
Mg4 C226 C227 C207 73.5(2) . . . . ?
C238 C226 C227 Mg4 144.1(3) . . . . ?
C225 C226 C227 Mg4 -68.3(2) . . . . ?
C209 C210 C228 C227 -3.3(5) . . . . ?
C211 C210 C228 C227 143.1(3) . . . . ?
Mg5 C210 C228 C227 -153.0(3) . . . . ?
C209 C210 C228 C229 -143.2(3) . . . . ?
C211 C210 C228 C229 3.3(4) . . . . ?
Mg5 C210 C228 C229 67.2(2) . . . . ?
C209 C210 C228 Mg5 149.7(3) . . . . ?
C211 C210 C228 Mg5 -63.9(2) . . . . ?
C207 C227 C228 C210 -0.5(5) . . . . ?
C226 C227 C228 C210 -133.0(3) . . . . ?
Mg4 C227 C228 C210 123.5(5) . . . . ?
C207 C227 C228 C229 134.7(3) . . . . ?
C226 C227 C228 C229 2.1(5) . . . . ?
Mg4 C227 C228 C229 -101.4(5) . . . . ?
C207 C227 C228 Mg5 -110.4(5) . . . . ?
C226 C227 C228 Mg5 117.0(5) . . . . ?
Mg4 C227 C228 Mg5 13.5(10) . . . . ?
C210 C228 C229 C239 140.5(3) . . . . ?
C227 C228 C229 C239 1.0(5) . . . . ?
Mg5 C228 C229 C239 -153.2(3) . . . . ?
C210 C228 C229 C230 -4.3(4) . . . . ?
C227 C228 C229 C230 -143.7(3) . . . . ?
Mg5 C228 C229 C230 62.1(2) . . . . ?
C210 C228 C229 Mg5 -66.3(2) . . . . ?
C227 C228 C229 Mg5 154.2(3) . . . . ?
C239 C229 C230 C231 -1.5(5) . . . . ?
C228 C229 C230 C231 143.6(3) . . . . ?
Mg5 C229 C230 C231 -153.5(3) . . . . ?
C239 C229 C230 C211 -141.5(3) . . . . ?
C228 C229 C230 C211 3.6(4) . . . . ?
Mg5 C229 C230 C211 66.5(2) . . . . ?
C239 C229 C230 Mg5 151.9(3) . . . . ?
C228 C229 C230 Mg5 -62.9(2) . . . . ?
C212 C211 C230 C229 143.1(3) . . . . ?
C210 C211 C230 C229 -1.6(4) . . . . ?
Mg5 C211 C230 C229 -68.3(2) . . . . ?
C212 C211 C230 C231 2.5(5) . . . . ?
C210 C211 C230 C231 -142.1(3) . . . . ?
Mg5 C211 C230 C231 151.1(3) . . . . ?
C212 C211 C230 Mg5 -148.6(3) . . . . ?
C210 C211 C230 Mg5 66.8(2) . . . . ?
C213 C214 C231 C230 -2.9(5) . . . . ?
C215 C214 C231 C230 142.7(3) . . . . ?
Mg6 C214 C231 C230 -155.3(3) . . . . ?
C213 C214 C231 C232 -142.7(3) . . . . ?
C215 C214 C231 C232 2.8(4) . . . . ?
Mg6 C214 C231 C232 64.9(2) . . . . ?
C213 C214 C231 Mg6 152.4(3) . . . . ?
C215 C214 C231 Mg6 -62.0(2) . . . . ?
C229 C230 C231 C214 -135.8(3) . . . . ?
C211 C230 C231 C214 0.0(5) . . . . ?
Mg5 C230 C231 C214 107.6(5) . . . . ?
C229 C230 C231 C232 -0.2(5) . . . . ?
C211 C230 C231 C232 135.6(3) . . . . ?
Mg5 C230 C231 C232 -116.9(5) . . . . ?
C229 C230 C231 Mg6 112.0(6) . . . . ?
C211 C230 C231 Mg6 -112.1(6) . . . . ?
Mg5 C230 C231 Mg6 -4.6(11) . . . . ?
C214 C231 C232 C240 142.1(3) . . . . ?
C230 C231 C232 C240 2.3(5) . . . . ?
Mg6 C231 C232 C240 -153.0(3) . . . . ?
C214 C231 C232 C233 -2.3(4) . . . . ?
C230 C231 C232 C233 -142.2(3) . . . . ?
Mg6 C231 C232 C233 62.5(2) . . . . ?
C214 C231 C232 Mg6 -64.8(2) . . . . ?
C230 C231 C232 Mg6 155.3(3) . . . . ?
C240 C232 C233 C234 -0.1(5) . . . . ?
C231 C232 C233 C234 144.7(3) . . . . ?
Mg6 C232 C233 C234 -151.2(3) . . . . ?
C240 C232 C233 C215 -143.9(3) . . . . ?
C231 C232 C233 C215 0.9(4) . . . . ?
Mg6 C232 C233 C215 64.9(2) . . . . ?
C240 C232 C233 Mg6 151.1(3) . . . . ?
C231 C232 C233 Mg6 -64.0(2) . . . . ?
C216 C215 C233 C234 -0.3(5) . . . . ?
C214 C215 C233 C234 -143.3(3) . . . . ?
Mg6 C215 C233 C234 148.8(3) . . . . ?
C216 C215 C233 C232 143.8(3) . . . . ?
C214 C215 C233 C232 0.8(4) . . . . ?
Mg6 C215 C233 C232 -67.1(2) . . . . ?
C216 C215 C233 Mg6 -149.2(3) . . . . ?
C214 C215 C233 Mg6 67.9(2) . . . . ?
C232 C233 C234 C218 -138.0(4) . . . . ?
C215 C233 C234 C218 1.5(5) . . . . ?
Mg6 C233 C234 C218 107.5(5) . . . . ?
C232 C233 C234 C235 -0.9(5) . . . . ?
C215 C233 C234 C235 138.5(3) . . . . ?
Mg6 C233 C234 C235 -115.5(5) . . . . ?
C217 C218 C234 C233 -1.8(5) . . . . ?
C219 C218 C234 C233 142.0(3) . . . . ?
C217 C218 C234 C235 -143.2(3) . . . . ?
C219 C218 C234 C235 0.5(4) . . . . ?
C222 C221 C235 C236 -0.7(5) . . . . ?
C219 C221 C235 C236 -141.7(3) . . . . ?
C222 C221 C235 C234 141.8(3) . . . . ?
C219 C221 C235 C234 0.8(4) . . . . ?
C233 C234 C235 C236 0.7(5) . . . . ?
C218 C234 C235 C236 142.1(3) . . . . ?
C233 C234 C235 C221 -142.2(3) . . . . ?
C218 C234 C235 C221 -0.8(4) . . . . ?
C221 C235 C236 C237 -0.1(5) . . . . ?
C234 C235 C236 C237 -138.4(3) . . . . ?
C221 C235 C236 C240 138.9(4) . . . . ?
C234 C235 C236 C240 0.6(5) . . . . ?
C224 C223 C237 C238 1.5(5) . . . . ?
C222 C223 C237 C238 -138.5(3) . . . . ?
Mg3 C223 C237 C238 104.7(6) . . . . ?
C224 C223 C237 C236 138.6(4) . . . . ?
C222 C223 C237 C236 -1.4(5) . . . . ?
Mg3 C223 C237 C236 -118.2(6) . . . . ?
C235 C236 C237 C223 1.1(5) . . . . ?
C240 C236 C237 C223 -142.7(3) . . . . ?
C235 C236 C237 C238 142.7(3) . . . . ?
C240 C236 C237 C238 -1.1(4) . . . . ?
C225 C226 C238 C237 -1.9(5) . . . . ?
C227 C226 C238 C237 141.4(3) . . . . ?
Mg4 C226 C238 C237 -114.2(4) . . . . ?
C225 C226 C238 C239 -139.5(4) . . . . ?
C227 C226 C238 C239 3.8(5) . . . . ?
Mg4 C226 C238 C239 108.2(5) . . . . ?
C223 C237 C238 C226 0.2(5) . . . . ?
C236 C237 C238 C226 -141.1(3) . . . . ?
C223 C237 C238 C239 142.2(3) . . . . ?
C236 C237 C238 C239 0.9(4) . . . . ?
C230 C229 C239 C238 138.7(3) . . . . ?
C228 C229 C239 C238 -1.9(5) . . . . ?
Mg5 C229 C239 C238 -114.2(5) . . . . ?
C230 C229 C239 C240 1.2(5) . . . . ?
C228 C229 C239 C240 -139.3(3) . . . . ?
Mg5 C229 C239 C240 108.3(5) . . . . ?
C226 C238 C239 C229 -0.5(5) . . . . ?
C237 C238 C239 C229 -142.3(3) . . . . ?
C226 C238 C239 C240 141.5(3) . . . . ?
C237 C238 C239 C240 -0.3(4) . . . . ?
C233 C232 C240 C239 137.7(3) . . . . ?
C231 C232 C240 C239 -2.6(5) . . . . ?
Mg6 C232 C240 C239 -116.4(5) . . . . ?
C233 C232 C240 C236 1.3(5) . . . . ?
C231 C232 C240 C236 -138.9(4) . . . . ?
Mg6 C232 C240 C236 107.3(6) . . . . ?
C229 C239 C240 C232 0.8(5) . . . . ?
C238 C239 C240 C232 -141.0(3) . . . . ?
C229 C239 C240 C236 141.3(3) . . . . ?
C238 C239 C240 C236 -0.5(4) . . . . ?
C235 C236 C240 C232 -1.6(5) . . . . ?
C237 C236 C240 C232 141.9(3) . . . . ?
C235 C236 C240 C239 -142.5(3) . . . . ?
C237 C236 C240 C239 1.0(4) . . . . ?


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




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

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1914903'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_RINTA01_4a                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Multiple crystals were tried, all of which were of poor-quality,
 resulting in particularly weak diffraction at higher angles. The best
 available crystal and data were used.
;
_vrf_PLAT020_4a                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.293 Report
RESPONSE: Multiple crystals were tried, all of which were of poor-quality,
 resulting in particularly weak diffraction at higher angles. The best
 available crystal and data were used.
;

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

_chemical_formula_sum            'C176 H164 Mg4 N8'
_chemical_formula_moiety         'C176 H164 Mg4 N8'
_chemical_formula_weight         2488.51
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   34.388(2)
_cell_length_b                   12.2868(7)
_cell_length_c                   33.068(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.897(6)
_cell_angle_gamma                90.0000
_cell_volume                     13502.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3321
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      67.77
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5296.00
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  0.993

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            69467
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_av_R_equivalents  0.2927
_diffrn_reflns_theta_max         69.907
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12172
_reflns_number_gt                4596
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2673
_refine_ls_R_factor_gt           0.1365
_refine_ls_wR_factor_ref         0.4485
_refine_ls_wR_factor_gt          0.3731
_refine_ls_number_restraints     4484
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12172
_refine_ls_number_parameters     1353
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.835
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.36896(9) 0.4968(2) 0.61090(9) 0.0553(8) Uani 1 1 d . . . . .
Mg2 Mg 0.39188(9) 0.2929(2) 0.85195(10) 0.0631(9) Uani 1 1 d . . . . .
N1 N 0.3517(2) 0.6411(5) 0.5860(2) 0.0547(18) Uani 1 1 d . . . . .
N2 N 0.32582(18) 0.4114(5) 0.5724(2) 0.0466(16) Uani 1 1 d . . . . .
N3 N 0.37561(19) 0.1502(5) 0.8699(2) 0.0525(17) Uani 1 1 d . . . . .
N4 N 0.3612(2) 0.3791(5) 0.8842(2) 0.0567(18) Uani 1 1 d . . . . .
C1 C 0.3105(3) 0.7655(7) 0.5322(3) 0.079(3) Uani 1 1 d . . . . .
H1A H 0.311979 0.819281 0.554460 0.119 Uiso 1 1 calc R U . . .
H1B H 0.283110 0.764214 0.513852 0.119 Uiso 1 1 calc R U . . .
H1C H 0.329507 0.785157 0.515891 0.119 Uiso 1 1 calc R U . . .
C2 C 0.3209(2) 0.6549(6) 0.5513(3) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.2972(3) 0.5682(7) 0.5315(3) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.277225 0.587971 0.506981 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2979(2) 0.4568(6) 0.5414(3) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.2643(3) 0.3891(7) 0.5137(3) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.275673 0.322470 0.505102 0.110 Uiso 1 1 calc R U . . .
H5B H 0.250985 0.431239 0.488848 0.110 Uiso 1 1 calc R U . . .
H5C H 0.244657 0.369883 0.529369 0.110 Uiso 1 1 calc R U . . .
C6 C 0.3708(3) 0.7382(6) 0.6070(3) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.4027(3) 0.7882(7) 0.5939(3) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.4230(3) 0.8741(8) 0.6181(4) 0.086(3) Uani 1 1 d . . . . .
H8 H 0.444568 0.908748 0.610096 0.103 Uiso 1 1 calc R U . . .
C9 C 0.4122(4) 0.9103(9) 0.6542(4) 0.091(4) Uani 1 1 d . . . . .
H9 H 0.425910 0.969612 0.670081 0.110 Uiso 1 1 calc R U . . .
C10 C 0.3822(3) 0.8598(8) 0.6658(3) 0.080(3) Uani 1 1 d . . . . .
H10 H 0.375498 0.883833 0.690449 0.096 Uiso 1 1 calc R U . . .
C11 C 0.3605(3) 0.7738(7) 0.6433(3) 0.069(3) Uani 1 1 d . . . . .
C12 C 0.4149(3) 0.7537(8) 0.5549(3) 0.076(3) Uani 1 1 d . . . . .
H12 H 0.395967 0.695249 0.540855 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4123(4) 0.8467(10) 0.5236(4) 0.118(5) Uani 1 1 d . . . . .
H13A H 0.384564 0.873070 0.514616 0.177 Uiso 1 1 calc R U . . .
H13B H 0.420802 0.820325 0.499171 0.177 Uiso 1 1 calc R U . . .
H13C H 0.430051 0.906185 0.536828 0.177 Uiso 1 1 calc R U . . .
C14 C 0.4579(3) 0.7051(10) 0.5668(4) 0.098(4) Uani 1 1 d . . . . .
H14A H 0.476879 0.759799 0.581931 0.147 Uiso 1 1 calc R U . . .
H14B H 0.465470 0.683374 0.541407 0.147 Uiso 1 1 calc R U . . .
H14C H 0.458450 0.641302 0.584785 0.147 Uiso 1 1 calc R U . . .
C15 C 0.3272(3) 0.7163(9) 0.6579(3) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.329806 0.636470 0.653245 0.092 Uiso 1 1 calc R U . . .
C16 C 0.2857(3) 0.7521(11) 0.6321(4) 0.105(4) Uani 1 1 d . . . . .
H16A H 0.284002 0.831712 0.632171 0.158 Uiso 1 1 calc R U . . .
H16B H 0.264958 0.721313 0.644202 0.158 Uiso 1 1 calc R U . . .
H16C H 0.281519 0.726239 0.603222 0.158 Uiso 1 1 calc R U . . .
C17 C 0.3291(4) 0.7326(11) 0.7037(4) 0.112(4) Uani 1 1 d . . . . .
H17A H 0.355222 0.707786 0.720837 0.169 Uiso 1 1 calc R U . . .
H17B H 0.307568 0.690599 0.710902 0.169 Uiso 1 1 calc R U . . .
H17C H 0.325624 0.809997 0.709045 0.169 Uiso 1 1 calc R U . . .
C18 C 0.3228(2) 0.2962(6) 0.5811(3) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.3465(3) 0.2197(7) 0.5658(3) 0.063(2) Uani 1 1 d . . . . .
C20 C 0.3446(3) 0.1119(8) 0.5780(4) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.359348 0.058636 0.567347 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3228(4) 0.0795(8) 0.6043(4) 0.093(4) Uani 1 1 d . . . . .
H21 H 0.323193 0.005524 0.612705 0.111 Uiso 1 1 calc R U . . .
C22 C 0.2997(3) 0.1558(8) 0.6189(4) 0.085(3) Uani 1 1 d . . . . .
H22 H 0.284213 0.132972 0.637449 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2987(3) 0.2644(7) 0.6071(3) 0.064(2) Uani 1 1 d . . . . .
C24 C 0.3706(3) 0.2519(8) 0.5357(3) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.374837 0.332411 0.538145 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3489(4) 0.2273(15) 0.4911(4) 0.137(6) Uani 1 1 d . . . . .
H25A H 0.343874 0.148823 0.487905 0.206 Uiso 1 1 calc R U . . .
H25B H 0.365465 0.250487 0.472595 0.206 Uiso 1 1 calc R U . . .
H25C H 0.323198 0.266399 0.483720 0.206 Uiso 1 1 calc R U . . .
C26 C 0.4123(3) 0.1974(10) 0.5456(3) 0.091(3) Uani 1 1 d . . . . .
H26A H 0.427526 0.217481 0.573923 0.136 Uiso 1 1 calc R U . . .
H26B H 0.426830 0.221771 0.525373 0.136 Uiso 1 1 calc R U . . .
H26C H 0.409005 0.118135 0.543810 0.136 Uiso 1 1 calc R U . . .
C27 C 0.2722(3) 0.3442(8) 0.6237(3) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.267821 0.410232 0.605389 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2306(3) 0.2963(9) 0.6235(4) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.218731 0.262336 0.596299 0.145 Uiso 1 1 calc R U . . .
H28B H 0.212906 0.354693 0.628361 0.145 Uiso 1 1 calc R U . . .
H28C H 0.233756 0.241594 0.645645 0.145 Uiso 1 1 calc R U . . .
C29 C 0.2939(3) 0.3794(12) 0.6679(4) 0.114(5) Uani 1 1 d . . . . .
H29A H 0.296667 0.316795 0.686838 0.171 Uiso 1 1 calc R U . . .
H29B H 0.278391 0.436639 0.677273 0.171 Uiso 1 1 calc R U . . .
H29C H 0.320661 0.407234 0.668124 0.171 Uiso 1 1 calc R U . . .
C31 C 0.3438(3) 0.0253(7) 0.9102(3) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.350323 -0.029105 0.891270 0.109 Uiso 1 1 calc R U . . .
H31B H 0.315309 0.019105 0.909891 0.109 Uiso 1 1 calc R U . . .
H31C H 0.360462 0.012990 0.938631 0.109 Uiso 1 1 calc R U . . .
C32 C 0.3518(2) 0.1360(7) 0.8961(3) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.3347(3) 0.2244(7) 0.9123(3) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.317332 0.204779 0.929312 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3390(2) 0.3359(7) 0.9075(3) 0.055(2) Uani 1 1 d . . . . .
C35 C 0.3168(3) 0.4117(8) 0.9306(3) 0.076(3) Uani 1 1 d . . . . .
H35A H 0.332779 0.421220 0.959553 0.114 Uiso 1 1 calc R U . . .
H35B H 0.290624 0.379893 0.930632 0.114 Uiso 1 1 calc R U . . .
H35C H 0.312648 0.482522 0.916568 0.114 Uiso 1 1 calc R U . . .
C36 C 0.3930(2) 0.0580(6) 0.8535(3) 0.0471(19) Uani 1 1 d . . . . .
C37 C 0.4290(3) 0.0114(6) 0.8773(3) 0.054(2) Uani 1 1 d . . . . .
C38 C 0.4477(3) -0.0654(7) 0.8577(3) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.472176 -0.097367 0.873235 0.082 Uiso 1 1 calc R U . . .
C39 C 0.4324(3) -0.0967(7) 0.8169(3) 0.072(3) Uani 1 1 d . . . . .
H39 H 0.446334 -0.147800 0.804255 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3957(3) -0.0517(7) 0.7942(3) 0.068(3) Uani 1 1 d . . . . .
H40 H 0.383974 -0.075453 0.766409 0.081 Uiso 1 1 calc R U . . .
C41 C 0.3763(3) 0.0269(7) 0.8121(3) 0.057(2) Uani 1 1 d . . . . .
C42 C 0.4471(3) 0.0417(7) 0.9225(3) 0.063(2) Uani 1 1 d . . . . .
H42 H 0.428070 0.092610 0.931223 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4530(3) -0.0565(8) 0.9516(3) 0.081(3) Uani 1 1 d . . . . .
H43A H 0.427362 -0.095150 0.947806 0.121 Uiso 1 1 calc R U . . .
H43B H 0.462315 -0.031920 0.980736 0.121 Uiso 1 1 calc R U . . .
H43C H 0.473026 -0.105452 0.945131 0.121 Uiso 1 1 calc R U . . .
C44 C 0.4875(3) 0.1028(9) 0.9272(3) 0.086(3) Uani 1 1 d . . . . .
H44A H 0.506453 0.055588 0.917875 0.129 Uiso 1 1 calc R U . . .
H44B H 0.498729 0.122560 0.956585 0.129 Uiso 1 1 calc R U . . .
H44C H 0.482760 0.168909 0.910031 0.129 Uiso 1 1 calc R U . . .
C45 C 0.3362(3) 0.0777(10) 0.7862(3) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.335502 0.154090 0.796465 0.104 Uiso 1 1 calc R U . . .
C46 C 0.3007(4) 0.0206(16) 0.7944(4) 0.157(7) Uani 1 1 d . . . . .
H46A H 0.276073 0.059868 0.780511 0.236 Uiso 1 1 calc R U . . .
H46B H 0.303304 0.018141 0.824571 0.236 Uiso 1 1 calc R U . . .
H46C H 0.299375 -0.053752 0.783359 0.236 Uiso 1 1 calc R U . . .
C47 C 0.3322(3) 0.0846(10) 0.7402(3) 0.093(4) Uani 1 1 d . . . . .
H47A H 0.328698 0.011334 0.728085 0.140 Uiso 1 1 calc R U . . .
H47B H 0.356504 0.117672 0.735247 0.140 Uiso 1 1 calc R U . . .
H47C H 0.308758 0.129324 0.727058 0.140 Uiso 1 1 calc R U . . .
C48 C 0.3661(3) 0.4936(7) 0.8824(3) 0.060(2) Uani 1 1 d . . . . .
C49 C 0.3963(3) 0.5458(8) 0.9135(4) 0.081(3) Uani 1 1 d . . . . .
C50 C 0.4036(4) 0.6537(9) 0.9082(5) 0.111(4) Uani 1 1 d . . . . .
H50 H 0.424085 0.689833 0.928495 0.133 Uiso 1 1 calc R U . . .
C51 C 0.3819(5) 0.7111(10) 0.8739(5) 0.119(4) Uani 1 1 d . . . . .
H51 H 0.387430 0.786121 0.871140 0.143 Uiso 1 1 calc R U . . .
C52 C 0.3522(4) 0.6607(9) 0.8435(5) 0.104(4) Uani 1 1 d . . . . .
H52 H 0.337378 0.701183 0.820146 0.125 Uiso 1 1 calc R U . . .
C53 C 0.3438(3) 0.5507(8) 0.8471(3) 0.079(2) Uani 1 1 d D . . . .
C54 C 0.4212(3) 0.4840(10) 0.9506(4) 0.099(3) Uani 1 1 d . . . . .
H54 H 0.405111 0.416396 0.951245 0.119 Uiso 1 1 calc R U . . .
C55 C 0.4249(5) 0.5336(14) 0.9928(5) 0.149(6) Uani 1 1 d . . . . .
H55A H 0.442932 0.489146 1.014230 0.223 Uiso 1 1 calc R U . . .
H55B H 0.398276 0.536773 0.998429 0.223 Uiso 1 1 calc R U . . .
H55C H 0.435830 0.607354 0.993303 0.223 Uiso 1 1 calc R U . . .
C56 C 0.4600(4) 0.4418(13) 0.9429(5) 0.133(5) Uani 1 1 d . . . . .
H56A H 0.477882 0.503140 0.941821 0.200 Uiso 1 1 calc R U . . .
H56B H 0.454091 0.402296 0.916318 0.200 Uiso 1 1 calc R U . . .
H56C H 0.473084 0.392678 0.965724 0.200 Uiso 1 1 calc R U . . .
C57 C 0.3094(5) 0.4984(15) 0.8145(6) 0.098(5) Uani 0.620(18) 1 d D . P A 1
H57 H 0.303171 0.558643 0.793535 0.117 Uiso 0.620(18) 1 calc R U P A 1
C58 C 0.2686(9) 0.488(3) 0.8248(13) 0.169(16) Uani 0.620(18) 1 d D . P A 1
H58A H 0.271417 0.442115 0.849607 0.254 Uiso 0.620(18) 1 calc R U P A 1
H58B H 0.249056 0.455465 0.801055 0.254 Uiso 0.620(18) 1 calc R U P A 1
H58C H 0.259212 0.560619 0.830442 0.254 Uiso 0.620(18) 1 calc R U P A 1
C59 C 0.3159(6) 0.4047(15) 0.7861(6) 0.109(7) Uani 0.620(18) 1 d D . P A 1
H59A H 0.337360 0.424340 0.772796 0.164 Uiso 0.620(18) 1 calc R U P A 1
H59B H 0.290940 0.391427 0.764417 0.164 Uiso 0.620(18) 1 calc R U P A 1
H59C H 0.323587 0.338635 0.802825 0.164 Uiso 0.620(18) 1 calc R U P A 1
C57A C 0.3185(8) 0.492(2) 0.8089(6) 0.098(5) Uani 0.380(18) 1 d D . P A 2
H57A H 0.332806 0.425016 0.803088 0.117 Uiso 0.380(18) 1 calc R U P A 2
C58A C 0.2792(12) 0.461(3) 0.8199(10) 0.097(10) Uani 0.380(18) 1 d D . P A 2
H58D H 0.282861 0.391516 0.835267 0.146 Uiso 0.380(18) 1 calc R U P A 2
H58E H 0.257627 0.452564 0.794105 0.146 Uiso 0.380(18) 1 calc R U P A 2
H58F H 0.271881 0.517622 0.837318 0.146 Uiso 0.380(18) 1 calc R U P A 2
C59A C 0.3099(8) 0.569(2) 0.7709(8) 0.089(9) Uani 0.380(18) 1 d D . P A 2
H59D H 0.293577 0.530413 0.746308 0.134 Uiso 0.380(18) 1 calc R U P A 2
H59E H 0.295177 0.632613 0.776695 0.134 Uiso 0.380(18) 1 calc R U P A 2
H59F H 0.335323 0.591690 0.765448 0.134 Uiso 0.380(18) 1 calc R U P A 2
C61 C 0.4079(2) 0.3639(7) 0.67357(19) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C62 C 0.4377(2) 0.3299(7) 0.65190(19) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C63 C 0.4575(2) 0.4270(7) 0.64177(15) 0.061(2) Uani 0.352(4) 1 d G U P B -1
C64 C 0.4399(2) 0.5208(6) 0.65718(17) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C65 C 0.4093(2) 0.4818(6) 0.67683(17) 0.060(2) Uani 0.352(4) 1 d G U P B -1
C66 C 0.4016(2) 0.3026(6) 0.7058(2) 0.047(2) Uani 0.352(4) 1 d G U P B -1
C67 C 0.4246(2) 0.2036(5) 0.7184(3) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C68 C 0.4526(2) 0.1716(4) 0.6980(3) 0.060(2) Uani 0.352(4) 1 d G U P B -1
C69 C 0.4593(2) 0.2368(6) 0.6637(2) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C70 C 0.5021(2) 0.2347(5) 0.6662(2) 0.061(2) Uani 0.352(4) 1 d G U P B -1
C71 C 0.5207(2) 0.3260(6) 0.65667(18) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C72 C 0.4977(2) 0.4250(6) 0.64408(15) 0.055(2) Uani 0.352(4) 1 d G U P B -1
C73 C 0.5230(3) 0.5168(6) 0.66195(18) 0.048(2) Uani 0.352(4) 1 d G U P B -1
C74 C 0.5065(3) 0.6051(5) 0.6764(2) 0.054(2) Uani 0.352(4) 1 d G U P B -1
C75 C 0.4637(3) 0.6072(5) 0.6740(2) 0.051(2) Uani 0.352(4) 1 d G U P B -1
C76 C 0.4583(3) 0.6600(4) 0.7115(2) 0.056(2) Uani 0.352(4) 1 d G U P B -1
C77 C 0.4295(3) 0.6234(4) 0.7300(2) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C78 C 0.4042(2) 0.5315(6) 0.71211(19) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C79 C 0.3975(2) 0.4664(6) 0.74637(19) 0.056(2) Uani 0.352(4) 1 d G U P B -1
C80 C 0.3962(2) 0.3554(6) 0.7433(2) 0.053(2) Uani 0.352(4) 1 d G U P B -1
C81 C 0.4335(2) 0.1952(4) 0.7637(3) 0.050(2) Uani 0.352(4) 1 d G U P B -1
C82 C 0.4698(3) 0.1554(4) 0.7859(3) 0.055(2) Uani 0.352(4) 1 d G U P B -1
C83 C 0.4996(3) 0.1215(2) 0.7642(3) 0.055(2) Uani 0.352(4) 1 d G U P B -1
C84 C 0.4912(3) 0.1293(3) 0.7216(3) 0.055(2) Uani 0.352(4) 1 d G U P B -1
C85 C 0.5219(3) 0.1683(4) 0.7020(3) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C86 C 0.5590(2) 0.1971(4) 0.7261(2) 0.047(2) Uani 0.352(4) 1 d G U P B -1
C87 C 0.5788(2) 0.2941(5) 0.7160(2) 0.054(2) Uani 0.352(4) 1 d G U P B -1
C88 C 0.5602(2) 0.3566(6) 0.68231(18) 0.054(2) Uani 0.352(4) 1 d G U P B -1
C89 C 0.5616(2) 0.4745(6) 0.68557(19) 0.049(2) Uani 0.352(4) 1 d G U P B -1
C90 C 0.5814(2) 0.5230(5) 0.7223(2) 0.054(2) Uani 0.352(4) 1 d G U P B -1
C91 C 0.5639(3) 0.6169(4) 0.7377(3) 0.055(2) Uani 0.352(4) 1 d G U P B -1
C92 C 0.5275(3) 0.6567(3) 0.7155(3) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C93 C 0.4978(3) 0.6906(2) 0.7371(3) 0.056(2) Uani 0.352(4) 1 d G U P B -1
C94 C 0.5061(3) 0.6827(3) 0.7797(3) 0.059(2) Uani 0.352(4) 1 d G U P B -1
C95 C 0.4755(3) 0.6438(4) 0.7994(2) 0.060(2) Uani 0.352(4) 1 d G U P B -1
C96 C 0.4384(3) 0.6150(4) 0.7753(2) 0.050(2) Uani 0.352(4) 1 d G U P B -1
C97 C 0.4186(2) 0.5180(5) 0.78540(19) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C98 C 0.4371(2) 0.4555(6) 0.81905(18) 0.053(2) Uani 0.352(4) 1 d G U P B -1
C99 C 0.4358(2) 0.3376(6) 0.8158(2) 0.051(2) Uani 0.352(4) 1 d G U P B -1
C100 C 0.4159(2) 0.2890(5) 0.7791(2) 0.050(2) Uani 0.352(4) 1 d G U P B -1
C101 C 0.4744(2) 0.2952(6) 0.8394(2) 0.048(2) Uani 0.352(4) 1 d G U P B -1
C102 C 0.4909(2) 0.2069(5) 0.8249(3) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C103 C 0.5337(2) 0.2049(5) 0.8274(2) 0.053(2) Uani 0.352(4) 1 d G U P B -1
C104 C 0.5391(3) 0.1521(4) 0.7899(3) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C105 C 0.5679(2) 0.1887(4) 0.7714(3) 0.056(2) Uani 0.352(4) 1 d G U P B -1
C106 C 0.5931(2) 0.2805(6) 0.7892(2) 0.059(2) Uani 0.352(4) 1 d G U P B -1
C107 C 0.5999(2) 0.3457(6) 0.7550(2) 0.058(2) Uani 0.352(4) 1 d G U P B -1
C108 C 0.6012(2) 0.4566(6) 0.7581(2) 0.056(2) Uani 0.352(4) 1 d G U P B -1
C109 C 0.5958(2) 0.5095(6) 0.7956(2) 0.053(2) Uani 0.352(4) 1 d G U P B -1
C110 C 0.5728(3) 0.6085(5) 0.7830(2) 0.057(2) Uani 0.352(4) 1 d G U P B -1
C111 C 0.5448(3) 0.6404(5) 0.8034(2) 0.062(2) Uani 0.352(4) 1 d G U P B -1
C112 C 0.5380(3) 0.5753(6) 0.8376(2) 0.062(2) Uani 0.352(4) 1 d G U P B -1
C113 C 0.4952(3) 0.5774(6) 0.83517(19) 0.065(2) Uani 0.352(4) 1 d G U P B -1
C114 C 0.4766(2) 0.4861(6) 0.84469(16) 0.060(2) Uani 0.352(4) 1 d G U P B -1
C115 C 0.4996(2) 0.3871(7) 0.85728(16) 0.059(2) Uani 0.352(4) 1 d G U P B -1
C116 C 0.5399(2) 0.3851(7) 0.85959(15) 0.065(2) Uani 0.352(4) 1 d G U P B -1
C117 C 0.5575(2) 0.2913(7) 0.84419(19) 0.061(2) Uani 0.352(4) 1 d G U P B -1
C118 C 0.5881(2) 0.3302(7) 0.82453(18) 0.062(2) Uani 0.352(4) 1 d G U P B -1
C119 C 0.5894(2) 0.4482(7) 0.82780(18) 0.060(2) Uani 0.352(4) 1 d G U P B -1
C120 C 0.5597(2) 0.4821(7) 0.84947(17) 0.061(2) Uani 0.352(4) 1 d G U P B -1
C61A C 0.4122(4) 0.4199(14) 0.6665(4) 0.058(2) Uani 0.148(4) 1 d G U P B -2
C62A C 0.4428(4) 0.3910(14) 0.6452(3) 0.057(2) Uani 0.148(4) 1 d G U P B -2
C63A C 0.4674(5) 0.4867(13) 0.6444(3) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C64A C 0.4521(5) 0.5746(12) 0.6654(4) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C65A C 0.4180(4) 0.5334(12) 0.6790(4) 0.059(2) Uani 0.148(4) 1 d G U P B -2
C66A C 0.4007(3) 0.3462(12) 0.6922(4) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C67A C 0.4191(4) 0.2389(11) 0.6981(5) 0.053(2) Uani 0.148(4) 1 d G U P B -2
C68A C 0.4479(4) 0.2117(11) 0.6780(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C69A C 0.4601(4) 0.2901(13) 0.6507(3) 0.056(3) Uani 0.148(4) 1 d G U P B -2
C70A C 0.5031(4) 0.2784(12) 0.6559(3) 0.058(3) Uani 0.148(4) 1 d G U P B -2
C71A C 0.5263(5) 0.3684(12) 0.6552(3) 0.057(2) Uani 0.148(4) 1 d G U P B -2
C72A C 0.5080(5) 0.4757(12) 0.6493(3) 0.053(2) Uani 0.148(4) 1 d G U P B -2
C73A C 0.5357(5) 0.5520(10) 0.6754(4) 0.053(2) Uani 0.148(4) 1 d G U P B -2
C74A C 0.5213(5) 0.6348(9) 0.6951(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C75A C 0.4782(5) 0.6464(9) 0.6899(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C76A C 0.4719(5) 0.6815(7) 0.7297(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C77A C 0.4397(4) 0.6427(8) 0.7425(5) 0.057(2) Uani 0.148(4) 1 d G U P B -2
C78A C 0.4120(4) 0.5664(10) 0.7164(4) 0.059(2) Uani 0.148(4) 1 d G U P B -2
C79A C 0.3998(3) 0.4880(10) 0.7437(4) 0.056(3) Uani 0.148(4) 1 d G U P B -2
C80A C 0.3944(3) 0.3812(11) 0.7320(5) 0.054(3) Uani 0.148(4) 1 d G U P B -2
C81A C 0.4241(4) 0.2076(9) 0.7415(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C82A C 0.4575(5) 0.1511(7) 0.7623(6) 0.056(3) Uani 0.148(4) 1 d G U P B -2
C83A C 0.4881(5) 0.1222(6) 0.7409(6) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C84A C 0.4834(4) 0.1516(8) 0.7001(5) 0.056(2) Uani 0.148(4) 1 d G U P B -2
C85A C 0.5175(4) 0.1928(9) 0.6864(4) 0.056(2) Uani 0.148(4) 1 d G U P B -2
C86A C 0.5543(4) 0.2022(8) 0.7144(4) 0.053(3) Uani 0.148(4) 1 d G U P B -2
C87A C 0.5790(4) 0.2979(10) 0.7137(4) 0.055(3) Uani 0.148(4) 1 d G U P B -2
C88A C 0.5654(4) 0.3784(10) 0.6850(4) 0.055(3) Uani 0.148(4) 1 d G U P B -2
C89A C 0.5712(4) 0.4919(10) 0.6975(5) 0.052(3) Uani 0.148(4) 1 d G U P B -2
C90A C 0.5903(4) 0.5181(10) 0.7379(5) 0.055(2) Uani 0.148(4) 1 d G U P B -2
C91A C 0.5750(4) 0.6061(9) 0.7588(6) 0.058(2) Uani 0.148(4) 1 d G U P B -2
C92A C 0.5415(5) 0.6626(7) 0.7381(6) 0.059(3) Uani 0.148(4) 1 d G U P B -2
C93A C 0.5110(5) 0.6915(6) 0.7595(6) 0.057(2) Uani 0.148(4) 1 d G U P B -2
C94A C 0.5157(5) 0.6622(8) 0.8003(5) 0.060(2) Uani 0.148(4) 1 d G U P B -2
C95A C 0.4815(4) 0.6209(9) 0.8140(4) 0.059(2) Uani 0.148(4) 1 d G U P B -2
C96A C 0.4447(4) 0.6115(8) 0.7860(4) 0.055(3) Uani 0.148(4) 1 d G U P B -2
C97A C 0.4200(4) 0.5159(10) 0.7867(4) 0.056(3) Uani 0.148(4) 1 d G U P B -2
C98A C 0.4336(4) 0.4353(11) 0.8154(4) 0.056(3) Uani 0.148(4) 1 d G U P B -2
C99A C 0.4278(4) 0.3218(10) 0.8029(5) 0.052(3) Uani 0.148(4) 1 d G U P B -2
C00A C 0.4088(4) 0.2956(10) 0.7625(5) 0.051(2) Uani 0.148(4) 1 d G U P B -2
C01A C 0.4633(5) 0.2617(10) 0.8249(4) 0.052(2) Uani 0.148(4) 1 d G U P B -2
C02A C 0.4777(5) 0.1789(8) 0.8053(5) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C03A C 0.5208(5) 0.1673(9) 0.8104(5) 0.053(2) Uani 0.148(4) 1 d G U P B -2
C04A C 0.5272(5) 0.1322(7) 0.7707(5) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C05A C 0.5593(4) 0.1710(8) 0.7578(5) 0.054(2) Uani 0.148(4) 1 d G U P B -2
C06A C 0.5871(4) 0.2473(10) 0.7839(4) 0.060(2) Uani 0.148(4) 1 d G U P B -2
C07A C 0.5992(3) 0.3257(10) 0.7566(4) 0.058(3) Uani 0.148(4) 1 d G U P B -2
C08A C 0.6047(3) 0.4325(11) 0.7684(5) 0.057(3) Uani 0.148(4) 1 d G U P B -2
C09A C 0.5983(3) 0.4676(12) 0.8081(4) 0.057(3) Uani 0.148(4) 1 d G U P B -2
C10A C 0.5799(4) 0.5749(11) 0.8022(5) 0.056(2) Uani 0.148(4) 1 d G U P B -2
C11A C 0.5512(4) 0.6020(11) 0.8223(5) 0.057(3) Uani 0.148(4) 1 d G U P B -2
C12A C 0.5390(4) 0.5236(13) 0.8496(3) 0.059(3) Uani 0.148(4) 1 d G U P B -2
C13A C 0.4959(5) 0.5353(12) 0.8445(3) 0.062(2) Uani 0.148(4) 1 d G U P B -2
C14A C 0.4727(5) 0.4453(12) 0.8451(3) 0.059(2) Uani 0.148(4) 1 d G U P B -2
C15A C 0.4911(5) 0.3380(12) 0.8510(3) 0.056(2) Uani 0.148(4) 1 d G U P B -2
C16A C 0.5316(5) 0.3271(13) 0.8559(3) 0.056(2) Uani 0.148(4) 1 d G U P B -2
C17A C 0.5469(5) 0.2391(12) 0.8350(4) 0.057(2) Uani 0.148(4) 1 d G U P B -2
C18A C 0.5811(4) 0.2803(12) 0.8213(4) 0.060(2) Uani 0.148(4) 1 d G U P B -2
C19A C 0.5868(4) 0.3938(13) 0.8338(4) 0.060(2) Uani 0.148(4) 1 d G U P B -2
C20A C 0.5563(4) 0.4227(14) 0.8552(3) 0.059(3) Uani 0.148(4) 1 d G U P B -2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.980(7) . ?
Mg1 N2 1.988(7) . ?
Mg1 C61A 2.254(11) . ?
Mg1 C65 2.271(6) . ?
Mg1 C65A 2.484(13) . ?
Mg1 C64 2.542(8) . ?
Mg1 C61 2.707(8) . ?
Mg1 C62A 2.817(14) . ?
Mg2 N3 1.977(7) . ?
Mg2 N4 1.988(7) . ?
Mg2 C99 2.222(7) . ?
Mg2 C99A 2.306(11) . ?
Mg2 C98A 2.734(12) . ?
Mg2 C100 2.742(9) . ?
Mg2 C01A 2.848(14) . ?
N1 C2 1.358(10) . ?
N1 C6 1.450(10) . ?
N2 C4 1.334(10) . ?
N2 C18 1.453(9) . ?
N3 C32 1.347(10) . ?
N3 C36 1.450(9) . ?
N4 C34 1.327(10) . ?
N4 C48 1.420(10) . ?
C1 C2 1.503(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.398(11) . ?
C3 C4 1.406(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.523(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.405(13) . ?
C6 C7 1.420(12) . ?
C7 C8 1.398(13) . ?
C7 C12 1.516(14) . ?
C8 C9 1.411(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.339(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(12) . ?
C10 H10 0.9500 . ?
C11 C15 1.525(14) . ?
C12 C13 1.529(13) . ?
C12 C14 1.548(14) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.512(14) . ?
C15 C16 1.529(13) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.396(11) . ?
C18 C19 1.420(11) . ?
C19 C20 1.392(12) . ?
C19 C24 1.499(12) . ?
C20 C21 1.343(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(12) . ?
C22 H22 0.9500 . ?
C23 C27 1.534(12) . ?
C24 C25 1.503(14) . ?
C24 C26 1.541(12) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.524(14) . ?
C27 C28 1.545(13) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.486(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.405(11) . ?
C33 C34 1.391(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.528(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.397(11) . ?
C36 C37 1.405(11) . ?
C37 C38 1.394(12) . ?
C37 C42 1.512(11) . ?
C38 C39 1.370(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(12) . ?
C40 H40 0.9500 . ?
C41 C45 1.553(13) . ?
C42 C43 1.524(12) . ?
C42 C44 1.551(12) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.493(16) . ?
C45 C47 1.496(14) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.409(13) . ?
C48 C49 1.415(13) . ?
C49 C50 1.369(15) . ?
C49 C54 1.507(16) . ?
C50 C51 1.380(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(15) . ?
C52 H52 0.9500 . ?
C53 C57A 1.520(7) . ?
C53 C57 1.522(7) . ?
C54 C55 1.497(16) . ?
C54 C56 1.513(15) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.533(7) . ?
C57 C59 1.539(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C57A C58A 1.538(7) . ?
C57A C59A 1.539(7) . ?
C57A H57A 1.0000 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C61 C66 1.3670 . ?
C61 C62 1.4533 . ?
C61 C65 1.4533 . ?
C62 C69 1.3670 . ?
C62 C63 1.4533 . ?
C63 C72 1.3670 . ?
C63 C64 1.4533 . ?
C64 C75 1.3671 . ?
C64 C65 1.4533 . ?
C65 C78 1.3670 . ?
C66 C67 1.4533 . ?
C66 C80 1.4533 . ?
C67 C68 1.3671 . ?
C67 C81 1.4533 . ?
C68 C69 1.4532 . ?
C68 C84 1.4533 . ?
C69 C70 1.4533 . ?
C70 C71 1.3670 . ?
C70 C85 1.4533 . ?
C71 C72 1.4533 . ?
C71 C88 1.4534 . ?
C72 C73 1.4533 . ?
C73 C74 1.3670 . ?
C73 C89 1.4533 . ?
C74 C92 1.4532 . ?
C74 C75 1.4535 . ?
C75 C76 1.4533 . ?
C76 C77 1.3670 . ?
C76 C93 1.4534 . ?
C77 C96 1.4532 . ?
C77 C78 1.4534 . ?
C78 C79 1.4533 . ?
C79 C80 1.3671 . ?
C79 C97 1.4532 . ?
C80 C100 1.4533 . ?
C81 C82 1.3671 . ?
C81 C100 1.4532 . ?
C82 C83 1.4533 . ?
C82 C102 1.4534 . ?
C83 C84 1.3670 . ?
C83 C104 1.4533 . ?
C84 C85 1.4532 . ?
C85 C86 1.3671 . ?
C86 C87 1.4532 . ?
C86 C105 1.4533 . ?
C87 C88 1.3670 . ?
C87 C107 1.4534 . ?
C88 C89 1.4533 . ?
C89 C90 1.3670 . ?
C90 C91 1.4533 . ?
C90 C108 1.4533 . ?
C91 C92 1.3672 . ?
C91 C110 1.4533 . ?
C92 C93 1.4532 . ?
C93 C94 1.3670 . ?
C94 C95 1.4534 . ?
C94 C111 1.4534 . ?
C95 C96 1.3670 . ?
C95 C113 1.4534 . ?
C96 C97 1.4533 . ?
C97 C98 1.3670 . ?
C98 C99 1.4533 . ?
C98 C114 1.4533 . ?
C99 C100 1.3670 . ?
C99 C101 1.4533 . ?
C101 C102 1.3670 . ?
C101 C115 1.4533 . ?
C102 C103 1.4533 . ?
C103 C117 1.3671 . ?
C103 C104 1.4533 . ?
C104 C105 1.3671 . ?
C105 C106 1.4533 . ?
C106 C118 1.3670 . ?
C106 C107 1.4534 . ?
C107 C108 1.3671 . ?
C108 C109 1.4534 . ?
C109 C119 1.3671 . ?
C109 C110 1.4533 . ?
C110 C111 1.3670 . ?
C111 C112 1.4534 . ?
C112 C120 1.3671 . ?
C112 C113 1.4532 . ?
C113 C114 1.3670 . ?
C114 C115 1.4533 . ?
C115 C116 1.3672 . ?
C116 C120 1.4533 . ?
C116 C117 1.4533 . ?
C117 C118 1.4532 . ?
C118 C119 1.4533 . ?
C119 C120 1.4533 . ?
C61A C66A 1.3670 . ?
C61A C65A 1.4533 . ?
C61A C62A 1.4534 . ?
C62A C69A 1.3670 . ?
C62A C63A 1.4533 . ?
C63A C72A 1.3671 . ?
C63A C64A 1.4532 . ?
C64A C75A 1.3670 . ?
C64A C65A 1.4534 . ?
C65A C78A 1.3670 . ?
C66A C80A 1.4533 . ?
C66A C67A 1.4533 . ?
C67A C68A 1.3672 . ?
C67A C81A 1.4533 . ?
C68A C69A 1.4532 . ?
C68A C84A 1.4533 . ?
C69A C70A 1.4533 . ?
C70A C71A 1.3670 . ?
C70A C85A 1.4532 . ?
C71A C88A 1.4532 . ?
C71A C72A 1.4533 . ?
C72A C73A 1.4533 . ?
C73A C74A 1.3670 . ?
C73A C89A 1.4533 . ?
C74A C92A 1.4533 . ?
C74A C75A 1.4533 . ?
C75A C76A 1.4532 . ?
C76A C77A 1.3671 . ?
C76A C93A 1.4534 . ?
C77A C96A 1.4533 . ?
C77A C78A 1.4533 . ?
C78A C79A 1.4534 . ?
C79A C80A 1.3670 . ?
C79A C97A 1.4533 . ?
C80A C00A 1.4533 . ?
C81A C82A 1.3671 . ?
C81A C00A 1.4533 . ?
C82A C02A 1.4533 . ?
C82A C83A 1.4534 . ?
C83A C84A 1.3670 . ?
C83A C04A 1.4533 . ?
C84A C85A 1.4533 . ?
C85A C86A 1.3671 . ?
C86A C87A 1.4533 . ?
C86A C05A 1.4534 . ?
C87A C88A 1.3671 . ?
C87A C07A 1.4533 . ?
C88A C89A 1.4533 . ?
C89A C90A 1.3670 . ?
C90A C91A 1.4532 . ?
C90A C08A 1.4533 . ?
C91A C92A 1.3671 . ?
C91A C10A 1.4533 . ?
C92A C93A 1.4535 . ?
C93A C94A 1.3670 . ?
C94A C11A 1.4533 . ?
C94A C95A 1.4534 . ?
C95A C96A 1.3671 . ?
C95A C13A 1.4533 . ?
C96A C97A 1.4533 . ?
C97A C98A 1.3671 . ?
C98A C99A 1.4533 . ?
C98A C14A 1.4534 . ?
C99A C00A 1.3670 . ?
C99A C01A 1.4533 . ?
C01A C02A 1.3671 . ?
C01A C15A 1.4533 . ?
C02A C03A 1.4532 . ?
C03A C17A 1.3671 . ?
C03A C04A 1.4533 . ?
C04A C05A 1.3671 . ?
C05A C06A 1.4533 . ?
C06A C18A 1.3671 . ?
C06A C07A 1.4534 . ?
C07A C08A 1.3670 . ?
C08A C09A 1.4533 . ?
C09A C19A 1.3672 . ?
C09A C10A 1.4533 . ?
C10A C11A 1.3671 . ?
C11A C12A 1.4534 . ?
C12A C20A 1.3670 . ?
C12A C13A 1.4534 . ?
C13A C14A 1.3670 . ?
C14A C15A 1.4533 . ?
C15A C16A 1.3671 . ?
C16A C17A 1.4532 . ?
C16A C20A 1.4533 . ?
C17A C18A 1.4534 . ?
C18A C19A 1.4533 . ?
C19A C20A 1.4532 . ?

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
N1 Mg1 N2 96.4(3) . . ?
N1 Mg1 C61A 141.1(5) . . ?
N2 Mg1 C61A 121.9(5) . . ?
N1 Mg1 C65 121.0(3) . . ?
N2 Mg1 C65 138.0(3) . . ?
N1 Mg1 C65A 106.0(4) . . ?
N2 Mg1 C65A 153.9(4) . . ?
C61A Mg1 C65A 35.30(16) . . ?
N1 Mg1 C64 106.5(3) . . ?
N2 Mg1 C64 152.8(3) . . ?
C65 Mg1 C64 34.57(11) . . ?
N1 Mg1 C61 153.4(3) . . ?
N2 Mg1 C61 108.2(3) . . ?
C65 Mg1 C61 32.47(10) . . ?
C64 Mg1 C61 53.12(11) . . ?
N1 Mg1 C62A 136.2(4) . . ?
N2 Mg1 C62A 117.5(4) . . ?
C61A Mg1 C62A 30.84(19) . . ?
C65A Mg1 C62A 52.2(2) . . ?
N3 Mg2 N4 94.6(3) . . ?
N3 Mg2 C99 131.6(3) . . ?
N4 Mg2 C99 133.2(3) . . ?
N3 Mg2 C99A 126.3(4) . . ?
N4 Mg2 C99A 138.6(4) . . ?
N3 Mg2 C98A 157.1(3) . . ?
N4 Mg2 C98A 107.9(3) . . ?
C99A Mg2 C98A 32.11(16) . . ?
N3 Mg2 C100 114.9(3) . . ?
N4 Mg2 C100 143.4(3) . . ?
C99 Mg2 C100 29.68(12) . . ?
N3 Mg2 C01A 108.0(3) . . ?
N4 Mg2 C01A 149.3(4) . . ?
C99A Mg2 C01A 30.50(19) . . ?
C98A Mg2 C01A 49.8(2) . . ?
C2 N1 C6 117.4(7) . . ?
C2 N1 Mg1 123.2(5) . . ?
C6 N1 Mg1 119.2(5) . . ?
C4 N2 C18 119.0(6) . . ?
C4 N2 Mg1 122.9(5) . . ?
C18 N2 Mg1 117.8(5) . . ?
C32 N3 C36 121.1(7) . . ?
C32 N3 Mg2 125.0(5) . . ?
C36 N3 Mg2 113.9(5) . . ?
C34 N4 C48 120.8(7) . . ?
C34 N4 Mg2 124.3(6) . . ?
C48 N4 Mg2 114.9(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.4(7) . . ?
N1 C2 C1 121.2(7) . . ?
C3 C2 C1 116.4(7) . . ?
C2 C3 C4 131.4(8) . . ?
C2 C3 H3 114.3 . . ?
C4 C3 H3 114.3 . . ?
N2 C4 C3 123.4(7) . . ?
N2 C4 C5 121.2(7) . . ?
C3 C4 C5 115.4(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.7(8) . . ?
C11 C6 N1 119.0(8) . . ?
C7 C6 N1 119.9(8) . . ?
C8 C7 C6 117.6(10) . . ?
C8 C7 C12 119.4(10) . . ?
C6 C7 C12 123.0(8) . . ?
C7 C8 C9 121.4(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.1(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 123.0(11) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C6 118.2(10) . . ?
C10 C11 C15 121.8(10) . . ?
C6 C11 C15 120.0(8) . . ?
C7 C12 C13 112.8(10) . . ?
C7 C12 C14 110.2(9) . . ?
C13 C12 C14 110.3(9) . . ?
C7 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
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 . . ?
C17 C15 C11 114.4(9) . . ?
C17 C15 C16 108.3(9) . . ?
C11 C15 C16 111.0(9) . . ?
C17 C15 H15 107.6 . . ?
C11 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.4(8) . . ?
C23 C18 N2 118.6(7) . . ?
C19 C18 N2 119.8(7) . . ?
C20 C19 C18 116.8(9) . . ?
C20 C19 C24 121.4(9) . . ?
C18 C19 C24 121.7(8) . . ?
C21 C20 C19 123.1(10) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C20 C21 C22 119.2(10) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 121.4(10) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 117.9(9) . . ?
C22 C23 C27 119.1(9) . . ?
C18 C23 C27 123.0(8) . . ?
C19 C24 C25 112.2(8) . . ?
C19 C24 C26 112.7(9) . . ?
C25 C24 C26 108.7(9) . . ?
C19 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 109.6(8) . . ?
C29 C27 C28 109.7(9) . . ?
C23 C27 C28 112.9(8) . . ?
C29 C27 H27 108.2 . . ?
C23 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
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 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 121.9(7) . . ?
N3 C32 C31 120.8(8) . . ?
C33 C32 C31 117.2(8) . . ?
C34 C33 C32 130.5(8) . . ?
C34 C33 H33 114.7 . . ?
C32 C33 H33 114.7 . . ?
N4 C34 C33 123.6(8) . . ?
N4 C34 C35 118.9(8) . . ?
C33 C34 C35 117.5(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 121.2(7) . . ?
C41 C36 N3 118.4(7) . . ?
C37 C36 N3 119.9(7) . . ?
C38 C37 C36 117.5(8) . . ?
C38 C37 C42 120.3(8) . . ?
C36 C37 C42 122.2(7) . . ?
C39 C38 C37 122.7(9) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 118.7(9) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 120.7(9) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C36 119.1(8) . . ?
C40 C41 C45 120.1(8) . . ?
C36 C41 C45 120.8(8) . . ?
C37 C42 C43 112.6(8) . . ?
C37 C42 C44 110.4(7) . . ?
C43 C42 C44 110.6(8) . . ?
C37 C42 H42 107.7 . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 110.1(9) . . ?
C46 C45 C41 111.3(10) . . ?
C47 C45 C41 114.8(9) . . ?
C46 C45 H45 106.7 . . ?
C47 C45 H45 106.7 . . ?
C41 C45 H45 106.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 121.2(9) . . ?
C53 C48 N4 118.9(9) . . ?
C49 C48 N4 119.5(9) . . ?
C50 C49 C48 118.0(12) . . ?
C50 C49 C54 120.6(11) . . ?
C48 C49 C54 121.3(9) . . ?
C49 C50 C51 121.6(14) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C52 120.7(12) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 120.3(13) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 118.3(11) . . ?
C52 C53 C57A 118.6(14) . . ?
C48 C53 C57A 121.6(12) . . ?
C52 C53 C57 119.3(13) . . ?
C48 C53 C57 122.3(12) . . ?
C55 C54 C49 116.6(10) . . ?
C55 C54 C56 115.4(12) . . ?
C49 C54 C56 112.1(11) . . ?
C55 C54 H54 103.6 . . ?
C49 C54 H54 103.6 . . ?
C56 C54 H54 103.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C58 117.7(18) . . ?
C53 C57 C59 122.8(14) . . ?
C58 C57 C59 111.1(8) . . ?
C53 C57 H57 99.7 . . ?
C58 C57 H57 99.7 . . ?
C59 C57 H57 99.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 C57A C58A 106(3) . . ?
C53 C57A C59A 109.6(19) . . ?
C58A C57A C59A 110.4(8) . . ?
C53 C57A H57A 110.3 . . ?
C58A C57A H57A 110.3 . . ?
C59A C57A H57A 110.3 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
H59D C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C66 C61 C62 120.0 . . ?
C66 C61 C65 120.0 . . ?
C62 C61 C65 108.0 . . ?
C66 C61 Mg1 141.5(2) . . ?
C62 C61 Mg1 93.9(2) . . ?
C65 C61 Mg1 57.0(3) . . ?
C69 C62 C61 120.0 . . ?
C69 C62 C63 120.0 . . ?
C61 C62 C63 108.0 . . ?
C72 C63 C62 120.0 . . ?
C72 C63 C64 120.0 . . ?
C62 C63 C64 108.0 . . ?
C75 C64 C65 120.0 . . ?
C75 C64 C63 120.0 . . ?
C65 C64 C63 108.0 . . ?
C75 C64 Mg1 135.7(3) . . ?
C65 C64 Mg1 62.4(2) . . ?
C63 C64 Mg1 96.7(2) . . ?
C78 C65 C64 120.0 . . ?
C78 C65 C61 120.0 . . ?
C64 C65 C61 108.0 . . ?
C78 C65 Mg1 127.1(2) . . ?
C64 C65 Mg1 83.0(3) . . ?
C61 C65 Mg1 90.5(3) . . ?
C61 C66 C67 120.0 . . ?
C61 C66 C80 120.0 . . ?
C67 C66 C80 108.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C81 120.0 . . ?
C66 C67 C81 108.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 C84 120.0 . . ?
C69 C68 C84 108.0 . . ?
C62 C69 C68 120.0 . . ?
C62 C69 C70 120.0 . . ?
C68 C69 C70 108.0 . . ?
C71 C70 C85 120.0 . . ?
C71 C70 C69 120.0 . . ?
C85 C70 C69 108.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C88 120.0 . . ?
C72 C71 C88 108.0 . . ?
C63 C72 C71 120.0 . . ?
C63 C72 C73 120.0 . . ?
C71 C72 C73 108.0 . . ?
C74 C73 C89 120.0 . . ?
C74 C73 C72 120.0 . . ?
C89 C73 C72 108.0 . . ?
C73 C74 C92 120.0 . . ?
C73 C74 C75 120.0 . . ?
C92 C74 C75 108.0 . . ?
C64 C75 C76 120.0 . . ?
C64 C75 C74 120.0 . . ?
C76 C75 C74 108.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C93 120.0 . . ?
C75 C76 C93 108.0 . . ?
C76 C77 C96 120.0 . . ?
C76 C77 C78 120.0 . . ?
C96 C77 C78 108.0 . . ?
C65 C78 C79 120.0 . . ?
C65 C78 C77 120.0 . . ?
C79 C78 C77 108.0 . . ?
C80 C79 C97 120.0 . . ?
C80 C79 C78 120.0 . . ?
C97 C79 C78 108.0 . . ?
C79 C80 C66 120.0 . . ?
C79 C80 C100 120.0 . . ?
C66 C80 C100 108.0 . . ?
C82 C81 C100 120.0 . . ?
C82 C81 C67 120.0 . . ?
C100 C81 C67 108.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 C102 120.0 . . ?
C83 C82 C102 108.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C104 120.0 . . ?
C82 C83 C104 108.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 C68 120.0 . . ?
C85 C84 C68 108.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C70 120.0 . . ?
C84 C85 C70 108.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 C105 120.0 . . ?
C87 C86 C105 108.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 C107 120.0 . . ?
C86 C87 C107 108.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 C71 120.0 . . ?
C89 C88 C71 108.0 . . ?
C90 C89 C73 120.0 . . ?
C90 C89 C88 120.0 . . ?
C73 C89 C88 108.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 C108 120.0 . . ?
C91 C90 C108 108.0 . . ?
C92 C91 C110 120.0 . . ?
C92 C91 C90 120.0 . . ?
C110 C91 C90 108.0 . . ?
C91 C92 C93 120.0 . . ?
C91 C92 C74 120.0 . . ?
C93 C92 C74 108.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C76 120.0 . . ?
C92 C93 C76 108.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 C111 120.0 . . ?
C95 C94 C111 108.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C113 120.0 . . ?
C94 C95 C113 108.0 . . ?
C95 C96 C77 120.0 . . ?
C95 C96 C97 120.0 . . ?
C77 C96 C97 108.0 . . ?
C98 C97 C79 120.0 . . ?
C98 C97 C96 120.0 . . ?
C79 C97 C96 108.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 C114 120.0 . . ?
C99 C98 C114 108.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 C101 120.0 . . ?
C98 C99 C101 108.0 . . ?
C100 C99 Mg2 96.8(3) . . ?
C98 C99 Mg2 102.7(3) . . ?
C101 C99 Mg2 106.0(2) . . ?
C99 C100 C81 120.0 . . ?
C99 C100 C80 120.0 . . ?
C81 C100 C80 108.0 . . ?
C99 C100 Mg2 53.6(2) . . ?
C81 C100 Mg2 124.6(2) . . ?
C80 C100 Mg2 121.5(2) . . ?
C102 C101 C115 120.0 . . ?
C102 C101 C99 120.0 . . ?
C115 C101 C99 108.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 C82 120.0 . . ?
C103 C102 C82 108.0 . . ?
C117 C103 C102 120.0 . . ?
C117 C103 C104 120.0 . . ?
C102 C103 C104 108.0 . . ?
C105 C104 C83 120.0 . . ?
C105 C104 C103 120.0 . . ?
C83 C104 C103 108.0 . . ?
C104 C105 C86 120.0 . . ?
C104 C105 C106 120.0 . . ?
C86 C105 C106 108.0 . . ?
C118 C106 C105 120.0 . . ?
C118 C106 C107 120.0 . . ?
C105 C106 C107 108.0 . . ?
C108 C107 C87 120.0 . . ?
C108 C107 C106 120.0 . . ?
C87 C107 C106 108.0 . . ?
C107 C108 C90 120.0 . . ?
C107 C108 C109 120.0 . . ?
C90 C108 C109 108.0 . . ?
C119 C109 C110 120.0 . . ?
C119 C109 C108 120.0 . . ?
C110 C109 C108 108.0 . . ?
C111 C110 C91 120.0 . . ?
C111 C110 C109 120.0 . . ?
C91 C110 C109 108.0 . . ?
C110 C111 C94 120.0 . . ?
C110 C111 C112 120.0 . . ?
C94 C111 C112 108.0 . . ?
C120 C112 C113 120.0 . . ?
C120 C112 C111 120.0 . . ?
C113 C112 C111 108.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 C95 120.0 . . ?
C112 C113 C95 108.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 C98 120.0 . . ?
C115 C114 C98 108.0 . . ?
C116 C115 C101 120.0 . . ?
C116 C115 C114 120.0 . . ?
C101 C115 C114 108.0 . . ?
C115 C116 C120 120.0 . . ?
C115 C116 C117 120.0 . . ?
C120 C116 C117 108.0 . . ?
C103 C117 C118 120.0 . . ?
C103 C117 C116 120.0 . . ?
C118 C117 C116 108.0 . . ?
C106 C118 C117 120.0 . . ?
C106 C118 C119 120.0 . . ?
C117 C118 C119 108.0 . . ?
C109 C119 C118 120.0 . . ?
C109 C119 C120 120.0 . . ?
C118 C119 C120 108.0 . . ?
C112 C120 C116 120.0 . . ?
C112 C120 C119 120.0 . . ?
C116 C120 C119 108.0 . . ?
C66A C61A C65A 120.0 . . ?
C66A C61A C62A 120.0 . . ?
C65A C61A C62A 108.0 . . ?
C66A C61A Mg1 123.3(6) . . ?
C65A C61A Mg1 81.0(6) . . ?
C62A C61A Mg1 96.5(5) . . ?
C69A C62A C63A 120.0 . . ?
C69A C62A C61A 120.0 . . ?
C63A C62A C61A 108.0 . . ?
C69A C62A Mg1 142.0(5) . . ?
C63A C62A Mg1 95.2(5) . . ?
C61A C62A Mg1 52.7(4) . . ?
C72A C63A C64A 120.0 . . ?
C72A C63A C62A 120.0 . . ?
C64A C63A C62A 108.0 . . ?
C75A C64A C63A 120.0 . . ?
C75A C64A C65A 120.0 . . ?
C63A C64A C65A 108.0 . . ?
C78A C65A C61A 120.0 . . ?
C78A C65A C64A 120.0 . . ?
C61A C65A C64A 108.0 . . ?
C78A C65A Mg1 130.5(5) . . ?
C61A C65A Mg1 63.7(6) . . ?
C64A C65A Mg1 101.3(5) . . ?
C61A C66A C80A 120.0 . . ?
C61A C66A C67A 120.0 . . ?
C80A C66A C67A 108.0 . . ?
C68A C67A C81A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C81A C67A C66A 108.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A C84A 120.0 . . ?
C69A C68A C84A 108.0 . . ?
C62A C69A C68A 120.0 . . ?
C62A C69A C70A 120.0 . . ?
C68A C69A C70A 108.0 . . ?
C71A C70A C85A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C85A C70A C69A 108.0 . . ?
C70A C71A C88A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C88A C71A C72A 108.0 . . ?
C63A C72A C71A 120.0 . . ?
C63A C72A C73A 120.0 . . ?
C71A C72A C73A 108.0 . . ?
C74A C73A C89A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C89A C73A C72A 108.0 . . ?
C73A C74A C92A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C92A C74A C75A 108.0 . . ?
C64A C75A C76A 120.0 . . ?
C64A C75A C74A 120.0 . . ?
C76A C75A C74A 108.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A C93A 120.0 . . ?
C75A C76A C93A 108.0 . . ?
C76A C77A C96A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C96A C77A C78A 108.0 . . ?
C65A C78A C77A 120.0 . . ?
C65A C78A C79A 120.0 . . ?
C77A C78A C79A 108.0 . . ?
C80A C79A C97A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C97A C79A C78A 108.0 . . ?
C79A C80A C66A 120.0 . . ?
C79A C80A C00A 120.0 . . ?
C66A C80A C00A 108.0 . . ?
C82A C81A C67A 120.0 . . ?
C82A C81A C00A 120.0 . . ?
C67A C81A C00A 108.0 . . ?
C81A C82A C02A 120.0 . . ?
C81A C82A C83A 120.0 . . ?
C02A C82A C83A 108.0 . . ?
C84A C83A C04A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C04A C83A C82A 108.0 . . ?
C83A C84A C68A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C68A C84A C85A 108.0 . . ?
C86A C85A C70A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C70A C85A C84A 108.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A C05A 120.0 . . ?
C87A C86A C05A 108.0 . . ?
C88A C87A C07A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C07A C87A C86A 108.0 . . ?
C87A C88A C71A 120.0 . . ?
C87A C88A C89A 120.0 . . ?
C71A C88A C89A 108.0 . . ?
C90A C89A C73A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C73A C89A C88A 108.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A C08A 120.0 . . ?
C91A C90A C08A 108.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A C10A 120.0 . . ?
C90A C91A C10A 108.0 . . ?
C91A C92A C74A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C74A C92A C93A 108.0 . . ?
C94A C93A C76A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C76A C93A C92A 108.0 . . ?
C93A C94A C11A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C11A C94A C95A 108.0 . . ?
C96A C95A C13A 120.0 . . ?
C96A C95A C94A 120.0 . . ?
C13A C95A C94A 108.0 . . ?
C95A C96A C77A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C77A C96A C97A 108.0 . . ?
C98A C97A C79A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
C79A C97A C96A 108.0 . . ?
C97A C98A C99A 120.0 . . ?
C97A C98A C14A 120.0 . . ?
C99A C98A C14A 108.0 . . ?
C97A C98A Mg2 130.2(4) . . ?
C99A C98A Mg2 57.5(4) . . ?
C14A C98A Mg2 104.7(5) . . ?
C00A C99A C01A 120.0 . . ?
C00A C99A C98A 120.0 . . ?
C01A C99A C98A 108.0 . . ?
C00A C99A Mg2 116.3(6) . . ?
C01A C99A Mg2 95.9(5) . . ?
C98A C99A Mg2 90.4(5) . . ?
C99A C00A C80A 120.0 . . ?
C99A C00A C81A 120.0 . . ?
C80A C00A C81A 108.0 . . ?
C02A C01A C15A 120.0 . . ?
C02A C01A C99A 120.0 . . ?
C15A C01A C99A 108.0 . . ?
C02A C01A Mg2 134.2(4) . . ?
C15A C01A Mg2 102.4(5) . . ?
C99A C01A Mg2 53.6(4) . . ?
C01A C02A C03A 120.0 . . ?
C01A C02A C82A 120.0 . . ?
C03A C02A C82A 108.0 . . ?
C17A C03A C02A 120.0 . . ?
C17A C03A C04A 120.0 . . ?
C02A C03A C04A 108.0 . . ?
C05A C04A C83A 120.0 . . ?
C05A C04A C03A 120.0 . . ?
C83A C04A C03A 108.0 . . ?
C04A C05A C06A 120.0 . . ?
C04A C05A C86A 120.0 . . ?
C06A C05A C86A 108.0 . . ?
C18A C06A C05A 120.0 . . ?
C18A C06A C07A 120.0 . . ?
C05A C06A C07A 108.0 . . ?
C08A C07A C87A 120.0 . . ?
C08A C07A C06A 120.0 . . ?
C87A C07A C06A 108.0 . . ?
C07A C08A C09A 120.0 . . ?
C07A C08A C90A 120.0 . . ?
C09A C08A C90A 108.0 . . ?
C19A C09A C08A 120.0 . . ?
C19A C09A C10A 120.0 . . ?
C08A C09A C10A 108.0 . . ?
C11A C10A C91A 120.0 . . ?
C11A C10A C09A 120.0 . . ?
C91A C10A C09A 108.0 . . ?
C10A C11A C94A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C94A C11A C12A 108.0 . . ?
C20A C12A C13A 120.0 . . ?
C20A C12A C11A 120.0 . . ?
C13A C12A C11A 108.0 . . ?
C14A C13A C95A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C95A C13A C12A 108.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A C98A 120.0 . . ?
C15A C14A C98A 108.0 . . ?
C16A C15A C01A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C01A C15A C14A 108.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C20A 120.0 . . ?
C17A C16A C20A 108.0 . . ?
C03A C17A C16A 120.0 . . ?
C03A C17A C18A 120.0 . . ?
C16A C17A C18A 108.0 . . ?
C06A C18A C19A 120.0 . . ?
C06A C18A C17A 120.0 . . ?
C19A C18A C17A 108.0 . . ?
C09A C19A C20A 120.0 . . ?
C09A C19A C18A 120.0 . . ?
C20A C19A C18A 108.0 . . ?
C12A C20A C19A 120.0 . . ?
C12A C20A C16A 120.0 . . ?
C19A C20A C16A 108.0 . . ?

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
C6 N1 C2 C3 -172.1(8) . . . . ?
Mg1 N1 C2 C3 3.4(12) . . . . ?
C6 N1 C2 C1 7.9(12) . . . . ?
Mg1 N1 C2 C1 -176.5(7) . . . . ?
N1 C2 C3 C4 2.1(16) . . . . ?
C1 C2 C3 C4 -178.0(10) . . . . ?
C18 N2 C4 C3 177.6(8) . . . . ?
Mg1 N2 C4 C3 3.3(11) . . . . ?
C18 N2 C4 C5 -3.1(12) . . . . ?
Mg1 N2 C4 C5 -177.4(6) . . . . ?
C2 C3 C4 N2 -5.9(16) . . . . ?
C2 C3 C4 C5 174.8(10) . . . . ?
C2 N1 C6 C11 100.9(9) . . . . ?
Mg1 N1 C6 C11 -74.9(9) . . . . ?
C2 N1 C6 C7 -86.7(10) . . . . ?
Mg1 N1 C6 C7 97.5(8) . . . . ?
C11 C6 C7 C8 -0.6(13) . . . . ?
N1 C6 C7 C8 -172.9(8) . . . . ?
C11 C6 C7 C12 -179.6(8) . . . . ?
N1 C6 C7 C12 8.2(13) . . . . ?
C6 C7 C8 C9 -0.2(14) . . . . ?
C12 C7 C8 C9 178.7(9) . . . . ?
C7 C8 C9 C10 1.2(16) . . . . ?
C8 C9 C10 C11 -1.3(16) . . . . ?
C9 C10 C11 C6 0.4(14) . . . . ?
C9 C10 C11 C15 178.5(9) . . . . ?
C7 C6 C11 C10 0.6(13) . . . . ?
N1 C6 C11 C10 172.9(8) . . . . ?
C7 C6 C11 C15 -177.6(8) . . . . ?
N1 C6 C11 C15 -5.2(12) . . . . ?
C8 C7 C12 C13 -57.4(12) . . . . ?
C6 C7 C12 C13 121.6(10) . . . . ?
C8 C7 C12 C14 66.3(11) . . . . ?
C6 C7 C12 C14 -114.7(10) . . . . ?
C10 C11 C15 C17 -19.4(13) . . . . ?
C6 C11 C15 C17 158.7(9) . . . . ?
C10 C11 C15 C16 103.6(11) . . . . ?
C6 C11 C15 C16 -78.3(11) . . . . ?
C4 N2 C18 C23 -85.1(10) . . . . ?
Mg1 N2 C18 C23 89.5(8) . . . . ?
C4 N2 C18 C19 99.7(9) . . . . ?
Mg1 N2 C18 C19 -85.7(8) . . . . ?
C23 C18 C19 C20 -0.1(13) . . . . ?
N2 C18 C19 C20 175.0(8) . . . . ?
C23 C18 C19 C24 176.2(8) . . . . ?
N2 C18 C19 C24 -8.7(12) . . . . ?
C18 C19 C20 C21 -2.4(16) . . . . ?
C24 C19 C20 C21 -178.8(10) . . . . ?
C19 C20 C21 C22 2.6(18) . . . . ?
C20 C21 C22 C23 -0.1(18) . . . . ?
C21 C22 C23 C18 -2.2(16) . . . . ?
C21 C22 C23 C27 179.1(10) . . . . ?
C19 C18 C23 C22 2.3(14) . . . . ?
N2 C18 C23 C22 -172.8(8) . . . . ?
C19 C18 C23 C27 -179.1(8) . . . . ?
N2 C18 C23 C27 5.8(13) . . . . ?
C20 C19 C24 C25 78.9(13) . . . . ?
C18 C19 C24 C25 -97.2(12) . . . . ?
C20 C19 C24 C26 -44.2(12) . . . . ?
C18 C19 C24 C26 139.7(9) . . . . ?
C22 C23 C27 C29 80.8(12) . . . . ?
C18 C23 C27 C29 -97.8(11) . . . . ?
C22 C23 C27 C28 -41.8(13) . . . . ?
C18 C23 C27 C28 139.5(10) . . . . ?
C36 N3 C32 C33 179.9(8) . . . . ?
Mg2 N3 C32 C33 2.3(11) . . . . ?
C36 N3 C32 C31 2.2(12) . . . . ?
Mg2 N3 C32 C31 -175.4(6) . . . . ?
N3 C32 C33 C34 -2.9(15) . . . . ?
C31 C32 C33 C34 174.8(9) . . . . ?
C48 N4 C34 C33 -176.6(9) . . . . ?
Mg2 N4 C34 C33 0.4(12) . . . . ?
C48 N4 C34 C35 3.3(12) . . . . ?
Mg2 N4 C34 C35 -179.8(6) . . . . ?
C32 C33 C34 N4 1.5(16) . . . . ?
C32 C33 C34 C35 -178.4(9) . . . . ?
C32 N3 C36 C41 104.2(9) . . . . ?
Mg2 N3 C36 C41 -77.9(8) . . . . ?
C32 N3 C36 C37 -84.1(9) . . . . ?
Mg2 N3 C36 C37 93.7(8) . . . . ?
C41 C36 C37 C38 1.2(12) . . . . ?
N3 C36 C37 C38 -170.2(7) . . . . ?
C41 C36 C37 C42 -178.5(7) . . . . ?
N3 C36 C37 C42 10.1(11) . . . . ?
C36 C37 C38 C39 -0.4(13) . . . . ?
C42 C37 C38 C39 179.3(8) . . . . ?
C37 C38 C39 C40 -1.7(14) . . . . ?
C38 C39 C40 C41 3.2(13) . . . . ?
C39 C40 C41 C36 -2.5(13) . . . . ?
C39 C40 C41 C45 178.6(9) . . . . ?
C37 C36 C41 C40 0.2(12) . . . . ?
N3 C36 C41 C40 171.7(7) . . . . ?
C37 C36 C41 C45 179.1(8) . . . . ?
N3 C36 C41 C45 -9.4(12) . . . . ?
C38 C37 C42 C43 -56.7(11) . . . . ?
C36 C37 C42 C43 123.0(9) . . . . ?
C38 C37 C42 C44 67.4(10) . . . . ?
C36 C37 C42 C44 -112.9(9) . . . . ?
C40 C41 C45 C46 95.0(12) . . . . ?
C36 C41 C45 C46 -83.8(13) . . . . ?
C40 C41 C45 C47 -30.9(13) . . . . ?
C36 C41 C45 C47 150.2(9) . . . . ?
C34 N4 C48 C53 -102.3(10) . . . . ?
Mg2 N4 C48 C53 80.4(8) . . . . ?
C34 N4 C48 C49 84.8(10) . . . . ?
Mg2 N4 C48 C49 -92.4(9) . . . . ?
C53 C48 C49 C50 -0.6(14) . . . . ?
N4 C48 C49 C50 172.1(9) . . . . ?
C53 C48 C49 C54 -178.0(9) . . . . ?
N4 C48 C49 C54 -5.3(13) . . . . ?
C48 C49 C50 C51 1.0(17) . . . . ?
C54 C49 C50 C51 178.4(11) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 C53 -0.2(19) . . . . ?
C51 C52 C53 C48 0.5(15) . . . . ?
C51 C52 C53 C57A -165.5(18) . . . . ?
C51 C52 C53 C57 176.8(12) . . . . ?
C49 C48 C53 C52 -0.2(13) . . . . ?
N4 C48 C53 C52 -172.9(8) . . . . ?
C49 C48 C53 C57A 165.4(17) . . . . ?
N4 C48 C53 C57A -7(2) . . . . ?
C49 C48 C53 C57 -176.3(11) . . . . ?
N4 C48 C53 C57 11.0(14) . . . . ?
C50 C49 C54 C55 51.8(17) . . . . ?
C48 C49 C54 C55 -130.9(12) . . . . ?
C50 C49 C54 C56 -84.2(13) . . . . ?
C48 C49 C54 C56 93.1(13) . . . . ?
C52 C53 C57 C58 -97(2) . . . . ?
C48 C53 C57 C58 79(2) . . . . ?
C52 C53 C57 C59 117.9(18) . . . . ?
C48 C53 C57 C59 -66(2) . . . . ?
C52 C53 C57A C58A -114.2(19) . . . . ?
C48 C53 C57A C58A 80.3(19) . . . . ?
C52 C53 C57A C59A 5(3) . . . . ?
C48 C53 C57A C59A -160.6(14) . . . . ?
C66 C61 C62 C69 0.0 . . . . ?
C65 C61 C62 C69 142.6 . . . . ?
Mg1 C61 C62 C69 -160.9(3) . . . . ?
C66 C61 C62 C63 -142.6 . . . . ?
C65 C61 C62 C63 0.0 . . . . ?
Mg1 C61 C62 C63 56.5(3) . . . . ?
C69 C62 C63 C72 0.0 . . . . ?
C61 C62 C63 C72 142.6 . . . . ?
C69 C62 C63 C64 -142.6 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C72 C63 C64 C75 0.0 . . . . ?
C62 C63 C64 C75 142.6 . . . . ?
C72 C63 C64 C65 -142.6 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C72 C63 C64 Mg1 154.2(2) . . . . ?
C62 C63 C64 Mg1 -63.2(2) . . . . ?
C75 C64 C65 C78 0.0 . . . . ?
C63 C64 C65 C78 142.6 . . . . ?
Mg1 C64 C65 C78 -129.1(3) . . . . ?
C75 C64 C65 C61 -142.6 . . . . ?
C63 C64 C65 C61 0.0 . . . . ?
Mg1 C64 C65 C61 88.3(3) . . . . ?
C75 C64 C65 Mg1 129.1(3) . . . . ?
C63 C64 C65 Mg1 -88.3(3) . . . . ?
C66 C61 C65 C78 0.0 . . . . ?
C62 C61 C65 C78 -142.6 . . . . ?
Mg1 C61 C65 C78 134.6(3) . . . . ?
C66 C61 C65 C64 142.6 . . . . ?
C62 C61 C65 C64 0.0 . . . . ?
Mg1 C61 C65 C64 -82.8(3) . . . . ?
C66 C61 C65 Mg1 -134.6(3) . . . . ?
C62 C61 C65 Mg1 82.8(3) . . . . ?
C62 C61 C66 C67 0.0 . . . . ?
C65 C61 C66 C67 -138.2 . . . . ?
Mg1 C61 C66 C67 148.3(4) . . . . ?
C62 C61 C66 C80 138.2 . . . . ?
C65 C61 C66 C80 0.0 . . . . ?
Mg1 C61 C66 C80 -73.5(4) . . . . ?
C61 C66 C67 C68 0.0 . . . . ?
C80 C66 C67 C68 -142.6 . . . . ?
C61 C66 C67 C81 142.6 . . . . ?
C80 C66 C67 C81 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C81 C67 C68 C69 -138.2 . . . . ?
C66 C67 C68 C84 138.2 . . . . ?
C81 C67 C68 C84 0.0 . . . . ?
C61 C62 C69 C68 0.0 . . . . ?
C63 C62 C69 C68 138.2 . . . . ?
C61 C62 C69 C70 -138.2 . . . . ?
C63 C62 C69 C70 0.0 . . . . ?
C67 C68 C69 C62 0.0 . . . . ?
C84 C68 C69 C62 -142.6 . . . . ?
C67 C68 C69 C70 142.6 . . . . ?
C84 C68 C69 C70 0.0 . . . . ?
C62 C69 C70 C71 0.0 . . . . ?
C68 C69 C70 C71 -142.6 . . . . ?
C62 C69 C70 C85 142.6 . . . . ?
C68 C69 C70 C85 0.0 . . . . ?
C85 C70 C71 C72 -138.2 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C85 C70 C71 C88 0.0 . . . . ?
C69 C70 C71 C88 138.2 . . . . ?
C62 C63 C72 C71 0.0 . . . . ?
C64 C63 C72 C71 138.2 . . . . ?
C62 C63 C72 C73 -138.2 . . . . ?
C64 C63 C72 C73 0.0 . . . . ?
C70 C71 C72 C63 0.0 . . . . ?
C88 C71 C72 C63 -142.6 . . . . ?
C70 C71 C72 C73 142.6 . . . . ?
C88 C71 C72 C73 0.0 . . . . ?
C63 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C74 -142.6 . . . . ?
C63 C72 C73 C89 142.6 . . . . ?
C71 C72 C73 C89 0.0 . . . . ?
C89 C73 C74 C92 0.0 . . . . ?
C72 C73 C74 C92 138.2 . . . . ?
C89 C73 C74 C75 -138.2 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C65 C64 C75 C76 0.0 . . . . ?
C63 C64 C75 C76 -138.2 . . . . ?
Mg1 C64 C75 C76 80.0(3) . . . . ?
C65 C64 C75 C74 138.2 . . . . ?
C63 C64 C75 C74 0.0 . . . . ?
Mg1 C64 C75 C74 -141.8(3) . . . . ?
C73 C74 C75 C64 0.0 . . . . ?
C92 C74 C75 C64 -142.6 . . . . ?
C73 C74 C75 C76 142.6 . . . . ?
C92 C74 C75 C76 0.0 . . . . ?
C64 C75 C76 C77 0.0 . . . . ?
C74 C75 C76 C77 -142.6 . . . . ?
C64 C75 C76 C93 142.6 . . . . ?
C74 C75 C76 C93 0.0 . . . . ?
C75 C76 C77 C96 138.2 . . . . ?
C93 C76 C77 C96 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C93 C76 C77 C78 -138.2 . . . . ?
C64 C65 C78 C79 -138.2 . . . . ?
C61 C65 C78 C79 0.0 . . . . ?
Mg1 C65 C78 C79 116.8(4) . . . . ?
C64 C65 C78 C77 0.0 . . . . ?
C61 C65 C78 C77 138.2 . . . . ?
Mg1 C65 C78 C77 -105.1(4) . . . . ?
C76 C77 C78 C65 0.0 . . . . ?
C96 C77 C78 C65 -142.6 . . . . ?
C76 C77 C78 C79 142.6 . . . . ?
C96 C77 C78 C79 0.0 . . . . ?
C65 C78 C79 C80 0.0 . . . . ?
C77 C78 C79 C80 -142.6 . . . . ?
C65 C78 C79 C97 142.6 . . . . ?
C77 C78 C79 C97 0.0 . . . . ?
C97 C79 C80 C66 -138.2 . . . . ?
C78 C79 C80 C66 0.0 . . . . ?
C97 C79 C80 C100 0.0 . . . . ?
C78 C79 C80 C100 138.2 . . . . ?
C61 C66 C80 C79 0.0 . . . . ?
C67 C66 C80 C79 142.6 . . . . ?
C61 C66 C80 C100 -142.6 . . . . ?
C67 C66 C80 C100 0.0 . . . . ?
C68 C67 C81 C82 0.0 . . . . ?
C66 C67 C81 C82 -142.6 . . . . ?
C68 C67 C81 C100 142.6 . . . . ?
C66 C67 C81 C100 0.0 . . . . ?
C100 C81 C82 C83 -138.2 . . . . ?
C67 C81 C82 C83 0.0 . . . . ?
C100 C81 C82 C102 0.0 . . . . ?
C67 C81 C82 C102 138.2 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C102 C82 C83 C84 -142.6 . . . . ?
C81 C82 C83 C104 142.6 . . . . ?
C102 C82 C83 C104 0.0 . . . . ?
C82 C83 C84 C85 138.2 . . . . ?
C104 C83 C84 C85 0.0 . . . . ?
C82 C83 C84 C68 0.0 . . . . ?
C104 C83 C84 C68 -138.2 . . . . ?
C67 C68 C84 C83 0.0 . . . . ?
C69 C68 C84 C83 142.6 . . . . ?
C67 C68 C84 C85 -142.6 . . . . ?
C69 C68 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C68 C84 C85 C86 142.6 . . . . ?
C83 C84 C85 C70 -142.6 . . . . ?
C68 C84 C85 C70 0.0 . . . . ?
C71 C70 C85 C86 0.0 . . . . ?
C69 C70 C85 C86 -142.6 . . . . ?
C71 C70 C85 C84 142.6 . . . . ?
C69 C70 C85 C84 0.0 . . . . ?
C84 C85 C86 C87 -138.2 . . . . ?
C70 C85 C86 C87 0.0 . . . . ?
C84 C85 C86 C105 0.0 . . . . ?
C70 C85 C86 C105 138.2 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C105 C86 C87 C88 -142.6 . . . . ?
C85 C86 C87 C107 142.6 . . . . ?
C105 C86 C87 C107 0.0 . . . . ?
C86 C87 C88 C89 138.2 . . . . ?
C107 C87 C88 C89 0.0 . . . . ?
C86 C87 C88 C71 0.0 . . . . ?
C107 C87 C88 C71 -138.2 . . . . ?
C70 C71 C88 C87 0.0 . . . . ?
C72 C71 C88 C87 142.6 . . . . ?
C70 C71 C88 C89 -142.6 . . . . ?
C72 C71 C88 C89 0.0 . . . . ?
C74 C73 C89 C90 0.0 . . . . ?
C72 C73 C89 C90 -142.6 . . . . ?
C74 C73 C89 C88 142.6 . . . . ?
C72 C73 C89 C88 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C71 C88 C89 C90 142.6 . . . . ?
C87 C88 C89 C73 -142.6 . . . . ?
C71 C88 C89 C73 0.0 . . . . ?
C73 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C91 -138.2 . . . . ?
C73 C89 C90 C108 138.2 . . . . ?
C88 C89 C90 C108 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C108 C90 C91 C92 -142.6 . . . . ?
C89 C90 C91 C110 142.6 . . . . ?
C108 C90 C91 C110 0.0 . . . . ?
C110 C91 C92 C93 0.0 . . . . ?
C90 C91 C92 C93 138.2 . . . . ?
C110 C91 C92 C74 -138.2 . . . . ?
C90 C91 C92 C74 0.0 . . . . ?
C73 C74 C92 C91 0.0 . . . . ?
C75 C74 C92 C91 142.6 . . . . ?
C73 C74 C92 C93 -142.6 . . . . ?
C75 C74 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C74 C92 C93 C94 142.6 . . . . ?
C91 C92 C93 C76 -142.6 . . . . ?
C74 C92 C93 C76 0.0 . . . . ?
C77 C76 C93 C94 0.0 . . . . ?
C75 C76 C93 C94 -142.6 . . . . ?
C77 C76 C93 C92 142.6 . . . . ?
C75 C76 C93 C92 0.0 . . . . ?
C92 C93 C94 C95 -138.2 . . . . ?
C76 C93 C94 C95 0.0 . . . . ?
C92 C93 C94 C111 0.0 . . . . ?
C76 C93 C94 C111 138.2 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C111 C94 C95 C96 -142.6 . . . . ?
C93 C94 C95 C113 142.6 . . . . ?
C111 C94 C95 C113 0.0 . . . . ?
C94 C95 C96 C77 0.0 . . . . ?
C113 C95 C96 C77 -138.2 . . . . ?
C94 C95 C96 C97 138.2 . . . . ?
C113 C95 C96 C97 0.0 . . . . ?
C76 C77 C96 C95 0.0 . . . . ?
C78 C77 C96 C95 142.6 . . . . ?
C76 C77 C96 C97 -142.6 . . . . ?
C78 C77 C96 C97 0.0 . . . . ?
C80 C79 C97 C98 0.0 . . . . ?
C78 C79 C97 C98 -142.6 . . . . ?
C80 C79 C97 C96 142.6 . . . . ?
C78 C79 C97 C96 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C77 C96 C97 C98 142.6 . . . . ?
C95 C96 C97 C79 -142.6 . . . . ?
C77 C96 C97 C79 0.0 . . . . ?
C79 C97 C98 C99 0.0 . . . . ?
C96 C97 C98 C99 -138.2 . . . . ?
C79 C97 C98 C114 138.2 . . . . ?
C96 C97 C98 C114 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C114 C98 C99 C100 -142.6 . . . . ?
C97 C98 C99 C101 142.6 . . . . ?
C114 C98 C99 C101 0.0 . . . . ?
C97 C98 C99 Mg2 -105.6(3) . . . . ?
C114 C98 C99 Mg2 111.7(3) . . . . ?
C98 C99 C100 C81 138.2 . . . . ?
C101 C99 C100 C81 0.0 . . . . ?
Mg2 C99 C100 C81 -112.9(3) . . . . ?
C98 C99 C100 C80 0.0 . . . . ?
C101 C99 C100 C80 -138.2 . . . . ?
Mg2 C99 C100 C80 108.9(3) . . . . ?
C98 C99 C100 Mg2 -108.9(3) . . . . ?
C101 C99 C100 Mg2 112.9(3) . . . . ?
C82 C81 C100 C99 0.0 . . . . ?
C67 C81 C100 C99 -142.6 . . . . ?
C82 C81 C100 C80 142.6 . . . . ?
C67 C81 C100 C80 0.0 . . . . ?
C82 C81 C100 Mg2 -64.2(2) . . . . ?
C67 C81 C100 Mg2 153.1(2) . . . . ?
C79 C80 C100 C99 0.0 . . . . ?
C66 C80 C100 C99 142.6 . . . . ?
C79 C80 C100 C81 -142.6 . . . . ?
C66 C80 C100 C81 0.0 . . . . ?
C79 C80 C100 Mg2 63.2(3) . . . . ?
C66 C80 C100 Mg2 -154.1(3) . . . . ?
C100 C99 C101 C102 0.0 . . . . ?
C98 C99 C101 C102 -142.6 . . . . ?
Mg2 C99 C101 C102 107.9(3) . . . . ?
C100 C99 C101 C115 142.6 . . . . ?
C98 C99 C101 C115 0.0 . . . . ?
Mg2 C99 C101 C115 -109.5(3) . . . . ?
C115 C101 C102 C103 0.0 . . . . ?
C99 C101 C102 C103 138.2 . . . . ?
C115 C101 C102 C82 -138.2 . . . . ?
C99 C101 C102 C82 0.0 . . . . ?
C81 C82 C102 C101 0.0 . . . . ?
C83 C82 C102 C101 142.6 . . . . ?
C81 C82 C102 C103 -142.6 . . . . ?
C83 C82 C102 C103 0.0 . . . . ?
C101 C102 C103 C117 0.0 . . . . ?
C82 C102 C103 C117 142.6 . . . . ?
C101 C102 C103 C104 -142.6 . . . . ?
C82 C102 C103 C104 0.0 . . . . ?
C84 C83 C104 C105 0.0 . . . . ?
C82 C83 C104 C105 -142.6 . . . . ?
C84 C83 C104 C103 142.6 . . . . ?
C82 C83 C104 C103 0.0 . . . . ?
C117 C103 C104 C105 0.0 . . . . ?
C102 C103 C104 C105 142.6 . . . . ?
C117 C103 C104 C83 -142.6 . . . . ?
C102 C103 C104 C83 0.0 . . . . ?
C83 C104 C105 C86 0.0 . . . . ?
C103 C104 C105 C86 -138.2 . . . . ?
C83 C104 C105 C106 138.2 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C85 C86 C105 C104 0.0 . . . . ?
C87 C86 C105 C104 142.6 . . . . ?
C85 C86 C105 C106 -142.6 . . . . ?
C87 C86 C105 C106 0.0 . . . . ?
C104 C105 C106 C118 0.0 . . . . ?
C86 C105 C106 C118 142.6 . . . . ?
C104 C105 C106 C107 -142.6 . . . . ?
C86 C105 C106 C107 0.0 . . . . ?
C88 C87 C107 C108 0.0 . . . . ?
C86 C87 C107 C108 -142.6 . . . . ?
C88 C87 C107 C106 142.6 . . . . ?
C86 C87 C107 C106 0.0 . . . . ?
C118 C106 C107 C108 0.0 . . . . ?
C105 C106 C107 C108 142.6 . . . . ?
C118 C106 C107 C87 -142.6 . . . . ?
C105 C106 C107 C87 0.0 . . . . ?
C87 C107 C108 C90 0.0 . . . . ?
C106 C107 C108 C90 -138.2 . . . . ?
C87 C107 C108 C109 138.2 . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C89 C90 C108 C107 0.0 . . . . ?
C91 C90 C108 C107 142.6 . . . . ?
C89 C90 C108 C109 -142.6 . . . . ?
C91 C90 C108 C109 0.0 . . . . ?
C107 C108 C109 C119 0.0 . . . . ?
C90 C108 C109 C119 142.6 . . . . ?
C107 C108 C109 C110 -142.6 . . . . ?
C90 C108 C109 C110 0.0 . . . . ?
C92 C91 C110 C111 0.0 . . . . ?
C90 C91 C110 C111 -142.6 . . . . ?
C92 C91 C110 C109 142.6 . . . . ?
C90 C91 C110 C109 0.0 . . . . ?
C119 C109 C110 C111 0.0 . . . . ?
C108 C109 C110 C111 142.6 . . . . ?
C119 C109 C110 C91 -142.6 . . . . ?
C108 C109 C110 C91 0.0 . . . . ?
C91 C110 C111 C94 0.0 . . . . ?
C109 C110 C111 C94 -138.2 . . . . ?
C91 C110 C111 C112 138.2 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C93 C94 C111 C110 0.0 . . . . ?
C95 C94 C111 C110 142.6 . . . . ?
C93 C94 C111 C112 -142.6 . . . . ?
C95 C94 C111 C112 0.0 . . . . ?
C110 C111 C112 C120 0.0 . . . . ?
C94 C111 C112 C120 142.6 . . . . ?
C110 C111 C112 C113 -142.6 . . . . ?
C94 C111 C112 C113 0.0 . . . . ?
C120 C112 C113 C114 0.0 . . . . ?
C111 C112 C113 C114 142.6 . . . . ?
C120 C112 C113 C95 -142.6 . . . . ?
C111 C112 C113 C95 0.0 . . . . ?
C96 C95 C113 C114 0.0 . . . . ?
C94 C95 C113 C114 -142.6 . . . . ?
C96 C95 C113 C112 142.6 . . . . ?
C94 C95 C113 C112 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C95 C113 C114 C115 138.2 . . . . ?
C112 C113 C114 C98 -138.2 . . . . ?
C95 C113 C114 C98 0.0 . . . . ?
C97 C98 C114 C113 0.0 . . . . ?
C99 C98 C114 C113 142.6 . . . . ?
C97 C98 C114 C115 -142.6 . . . . ?
C99 C98 C114 C115 0.0 . . . . ?
C102 C101 C115 C116 0.0 . . . . ?
C99 C101 C115 C116 -142.6 . . . . ?
C102 C101 C115 C114 142.6 . . . . ?
C99 C101 C115 C114 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C98 C114 C115 C116 142.6 . . . . ?
C113 C114 C115 C101 -142.6 . . . . ?
C98 C114 C115 C101 0.0 . . . . ?
C101 C115 C116 C120 138.2 . . . . ?
C114 C115 C116 C120 0.0 . . . . ?
C101 C115 C116 C117 0.0 . . . . ?
C114 C115 C116 C117 -138.2 . . . . ?
C102 C103 C117 C118 -138.2 . . . . ?
C104 C103 C117 C118 0.0 . . . . ?
C102 C103 C117 C116 0.0 . . . . ?
C104 C103 C117 C116 138.2 . . . . ?
C115 C116 C117 C103 0.0 . . . . ?
C120 C116 C117 C103 -142.6 . . . . ?
C115 C116 C117 C118 142.6 . . . . ?
C120 C116 C117 C118 0.0 . . . . ?
C105 C106 C118 C117 0.0 . . . . ?
C107 C106 C118 C117 138.2 . . . . ?
C105 C106 C118 C119 -138.2 . . . . ?
C107 C106 C118 C119 0.0 . . . . ?
C103 C117 C118 C106 0.0 . . . . ?
C116 C117 C118 C106 -142.6 . . . . ?
C103 C117 C118 C119 142.6 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C110 C109 C119 C118 138.2 . . . . ?
C108 C109 C119 C118 0.0 . . . . ?
C110 C109 C119 C120 0.0 . . . . ?
C108 C109 C119 C120 -138.2 . . . . ?
C106 C118 C119 C109 0.0 . . . . ?
C117 C118 C119 C109 -142.6 . . . . ?
C106 C118 C119 C120 142.6 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C113 C112 C120 C116 0.0 . . . . ?
C111 C112 C120 C116 -138.2 . . . . ?
C113 C112 C120 C119 138.2 . . . . ?
C111 C112 C120 C119 0.0 . . . . ?
C115 C116 C120 C112 0.0 . . . . ?
C117 C116 C120 C112 142.6 . . . . ?
C115 C116 C120 C119 -142.6 . . . . ?
C117 C116 C120 C119 0.0 . . . . ?
C109 C119 C120 C112 0.0 . . . . ?
C118 C119 C120 C112 -142.6 . . . . ?
C109 C119 C120 C116 142.6 . . . . ?
C118 C119 C120 C116 0.0 . . . . ?
C66A C61A C62A C69A 0.0 . . . . ?
C65A C61A C62A C69A 142.6 . . . . ?
Mg1 C61A C62A C69A -134.8(7) . . . . ?
C66A C61A C62A C63A -142.6 . . . . ?
C65A C61A C62A C63A 0.0 . . . . ?
Mg1 C61A C62A C63A 82.6(7) . . . . ?
C66A C61A C62A Mg1 134.8(7) . . . . ?
C65A C61A C62A Mg1 -82.6(6) . . . . ?
C69A C62A C63A C72A 0.0 . . . . ?
C61A C62A C63A C72A 142.6 . . . . ?
Mg1 C62A C63A C72A -165.0(4) . . . . ?
C69A C62A C63A C64A -142.6 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
Mg1 C62A C63A C64A 52.4(4) . . . . ?
C72A C63A C64A C75A 0.0 . . . . ?
C62A C63A C64A C75A 142.6 . . . . ?
C72A C63A C64A C65A -142.6 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C66A C61A C65A C78A 0.0 . . . . ?
C62A C61A C65A C78A -142.6 . . . . ?
Mg1 C61A C65A C78A 123.4(6) . . . . ?
C66A C61A C65A C64A 142.6 . . . . ?
C62A C61A C65A C64A 0.0 . . . . ?
Mg1 C61A C65A C64A -94.0(6) . . . . ?
C66A C61A C65A Mg1 -123.4(6) . . . . ?
C62A C61A C65A Mg1 93.9(6) . . . . ?
C75A C64A C65A C78A 0.0 . . . . ?
C63A C64A C65A C78A 142.6 . . . . ?
C75A C64A C65A C61A -142.6 . . . . ?
C63A C64A C65A C61A 0.0 . . . . ?
C75A C64A C65A Mg1 151.6(5) . . . . ?
C63A C64A C65A Mg1 -65.8(5) . . . . ?
C65A C61A C66A C80A 0.0 . . . . ?
C62A C61A C66A C80A 138.2 . . . . ?
Mg1 C61A C66A C80A -99.4(7) . . . . ?
C65A C61A C66A C67A -138.2 . . . . ?
C62A C61A C66A C67A 0.0 . . . . ?
Mg1 C61A C66A C67A 122.4(7) . . . . ?
C61A C66A C67A C68A 0.0 . . . . ?
C80A C66A C67A C68A -142.6 . . . . ?
C61A C66A C67A C81A 142.6 . . . . ?
C80A C66A C67A C81A 0.0 . . . . ?
C81A C67A C68A C69A -138.2 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C81A C67A C68A C84A 0.0 . . . . ?
C66A C67A C68A C84A 138.2 . . . . ?
C63A C62A C69A C68A 138.2 . . . . ?
C61A C62A C69A C68A 0.0 . . . . ?
Mg1 C62A C69A C68A -66.5(6) . . . . ?
C63A C62A C69A C70A 0.0 . . . . ?
C61A C62A C69A C70A -138.2 . . . . ?
Mg1 C62A C69A C70A 155.3(6) . . . . ?
C67A C68A C69A C62A 0.0 . . . . ?
C84A C68A C69A C62A -142.6 . . . . ?
C67A C68A C69A C70A 142.6 . . . . ?
C84A C68A C69A C70A 0.0 . . . . ?
C62A C69A C70A C71A 0.0 . . . . ?
C68A C69A C70A C71A -142.6 . . . . ?
C62A C69A C70A C85A 142.6 . . . . ?
C68A C69A C70A C85A 0.0 . . . . ?
C85A C70A C71A C88A 0.0 . . . . ?
C69A C70A C71A C88A 138.2 . . . . ?
C85A C70A C71A C72A -138.2 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C64A C63A C72A C71A 138.2 . . . . ?
C62A C63A C72A C71A 0.0 . . . . ?
C64A C63A C72A C73A 0.0 . . . . ?
C62A C63A C72A C73A -138.2 . . . . ?
C70A C71A C72A C63A 0.0 . . . . ?
C88A C71A C72A C63A -142.6 . . . . ?
C70A C71A C72A C73A 142.6 . . . . ?
C88A C71A C72A C73A 0.0 . . . . ?
C63A C72A C73A C74A 0.0 . . . . ?
C71A C72A C73A C74A -142.6 . . . . ?
C63A C72A C73A C89A 142.6 . . . . ?
C71A C72A C73A C89A 0.0 . . . . ?
C89A C73A C74A C92A 0.0 . . . . ?
C72A C73A C74A C92A 138.2 . . . . ?
C89A C73A C74A C75A -138.2 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C63A C64A C75A C76A -138.2 . . . . ?
C65A C64A C75A C76A 0.0 . . . . ?
C63A C64A C75A C74A 0.0 . . . . ?
C65A C64A C75A C74A 138.2 . . . . ?
C73A C74A C75A C64A 0.0 . . . . ?
C92A C74A C75A C64A -142.6 . . . . ?
C73A C74A C75A C76A 142.6 . . . . ?
C92A C74A C75A C76A 0.0 . . . . ?
C64A C75A C76A C77A 0.0 . . . . ?
C74A C75A C76A C77A -142.6 . . . . ?
C64A C75A C76A C93A 142.6 . . . . ?
C74A C75A C76A C93A 0.0 . . . . ?
C75A C76A C77A C96A 138.2 . . . . ?
C93A C76A C77A C96A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C93A C76A C77A C78A -138.2 . . . . ?
C61A C65A C78A C77A 138.2 . . . . ?
C64A C65A C78A C77A 0.0 . . . . ?
Mg1 C65A C78A C77A -142.2(8) . . . . ?
C61A C65A C78A C79A 0.0 . . . . ?
C64A C65A C78A C79A -138.2 . . . . ?
Mg1 C65A C78A C79A 79.6(8) . . . . ?
C76A C77A C78A C65A 0.0 . . . . ?
C96A C77A C78A C65A -142.6 . . . . ?
C76A C77A C78A C79A 142.6 . . . . ?
C96A C77A C78A C79A 0.0 . . . . ?
C65A C78A C79A C80A 0.0 . . . . ?
C77A C78A C79A C80A -142.6 . . . . ?
C65A C78A C79A C97A 142.6 . . . . ?
C77A C78A C79A C97A 0.0 . . . . ?
C97A C79A C80A C66A -138.2 . . . . ?
C78A C79A C80A C66A 0.0 . . . . ?
C97A C79A C80A C00A 0.0 . . . . ?
C78A C79A C80A C00A 138.2 . . . . ?
C61A C66A C80A C79A 0.0 . . . . ?
C67A C66A C80A C79A 142.6 . . . . ?
C61A C66A C80A C00A -142.6 . . . . ?
C67A C66A C80A C00A 0.0 . . . . ?
C68A C67A C81A C82A 0.0 . . . . ?
C66A C67A C81A C82A -142.6 . . . . ?
C68A C67A C81A C00A 142.6 . . . . ?
C66A C67A C81A C00A 0.0 . . . . ?
C67A C81A C82A C02A 138.2 . . . . ?
C00A C81A C82A C02A 0.0 . . . . ?
C67A C81A C82A C83A 0.0 . . . . ?
C00A C81A C82A C83A -138.2 . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C02A C82A C83A C84A -142.6 . . . . ?
C81A C82A C83A C04A 142.6 . . . . ?
C02A C82A C83A C04A 0.0 . . . . ?
C04A C83A C84A C68A -138.2 . . . . ?
C82A C83A C84A C68A 0.0 . . . . ?
C04A C83A C84A C85A 0.0 . . . . ?
C82A C83A C84A C85A 138.2 . . . . ?
C67A C68A C84A C83A 0.0 . . . . ?
C69A C68A C84A C83A 142.6 . . . . ?
C67A C68A C84A C85A -142.6 . . . . ?
C69A C68A C84A C85A 0.0 . . . . ?
C71A C70A C85A C86A 0.0 . . . . ?
C69A C70A C85A C86A -142.6 . . . . ?
C71A C70A C85A C84A 142.6 . . . . ?
C69A C70A C85A C84A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C68A C84A C85A C86A 142.6 . . . . ?
C83A C84A C85A C70A -142.6 . . . . ?
C68A C84A C85A C70A 0.0 . . . . ?
C70A C85A C86A C87A 0.0 . . . . ?
C84A C85A C86A C87A -138.2 . . . . ?
C70A C85A C86A C05A 138.2 . . . . ?
C84A C85A C86A C05A 0.0 . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C05A C86A C87A C88A -142.6 . . . . ?
C85A C86A C87A C07A 142.6 . . . . ?
C05A C86A C87A C07A 0.0 . . . . ?
C07A C87A C88A C71A -138.2 . . . . ?
C86A C87A C88A C71A 0.0 . . . . ?
C07A C87A C88A C89A 0.0 . . . . ?
C86A C87A C88A C89A 138.2 . . . . ?
C70A C71A C88A C87A 0.0 . . . . ?
C72A C71A C88A C87A 142.6 . . . . ?
C70A C71A C88A C89A -142.6 . . . . ?
C72A C71A C88A C89A 0.0 . . . . ?
C74A C73A C89A C90A 0.0 . . . . ?
C72A C73A C89A C90A -142.6 . . . . ?
C74A C73A C89A C88A 142.6 . . . . ?
C72A C73A C89A C88A 0.0 . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C71A C88A C89A C90A 142.6 . . . . ?
C87A C88A C89A C73A -142.6 . . . . ?
C71A C88A C89A C73A 0.0 . . . . ?
C73A C89A C90A C91A 0.0 . . . . ?
C88A C89A C90A C91A -138.2 . . . . ?
C73A C89A C90A C08A 138.2 . . . . ?
C88A C89A C90A C08A 0.0 . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C08A C90A C91A C92A -142.6 . . . . ?
C89A C90A C91A C10A 142.6 . . . . ?
C08A C90A C91A C10A 0.0 . . . . ?
C90A C91A C92A C74A 0.0 . . . . ?
C10A C91A C92A C74A -138.2 . . . . ?
C90A C91A C92A C93A 138.2 . . . . ?
C10A C91A C92A C93A 0.0 . . . . ?
C73A C74A C92A C91A 0.0 . . . . ?
C75A C74A C92A C91A 142.6 . . . . ?
C73A C74A C92A C93A -142.6 . . . . ?
C75A C74A C92A C93A 0.0 . . . . ?
C77A C76A C93A C94A 0.0 . . . . ?
C75A C76A C93A C94A -142.6 . . . . ?
C77A C76A C93A C92A 142.6 . . . . ?
C75A C76A C93A C92A 0.0 . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C74A C92A C93A C94A 142.6 . . . . ?
C91A C92A C93A C76A -142.6 . . . . ?
C74A C92A C93A C76A 0.0 . . . . ?
C76A C93A C94A C11A 138.2 . . . . ?
C92A C93A C94A C11A 0.0 . . . . ?
C76A C93A C94A C95A 0.0 . . . . ?
C92A C93A C94A C95A -138.2 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C11A C94A C95A C96A -142.6 . . . . ?
C93A C94A C95A C13A 142.6 . . . . ?
C11A C94A C95A C13A 0.0 . . . . ?
C13A C95A C96A C77A -138.2 . . . . ?
C94A C95A C96A C77A 0.0 . . . . ?
C13A C95A C96A C97A 0.0 . . . . ?
C94A C95A C96A C97A 138.2 . . . . ?
C76A C77A C96A C95A 0.0 . . . . ?
C78A C77A C96A C95A 142.6 . . . . ?
C76A C77A C96A C97A -142.6 . . . . ?
C78A C77A C96A C97A 0.0 . . . . ?
C80A C79A C97A C98A 0.0 . . . . ?
C78A C79A C97A C98A -142.6 . . . . ?
C80A C79A C97A C96A 142.6 . . . . ?
C78A C79A C97A C96A 0.0 . . . . ?
C95A C96A C97A C98A 0.0 . . . . ?
C77A C96A C97A C98A 142.6 . . . . ?
C95A C96A C97A C79A -142.6 . . . . ?
C77A C96A C97A C79A 0.0 . . . . ?
C79A C97A C98A C99A 0.0 . . . . ?
C96A C97A C98A C99A -138.2 . . . . ?
C79A C97A C98A C14A 138.2 . . . . ?
C96A C97A C98A C14A 0.0 . . . . ?
C79A C97A C98A Mg2 -71.0(6) . . . . ?
C96A C97A C98A Mg2 150.8(6) . . . . ?
C97A C98A C99A C00A 0.0 . . . . ?
C14A C98A C99A C00A -142.6 . . . . ?
Mg2 C98A C99A C00A 121.1(5) . . . . ?
C97A C98A C99A C01A 142.6 . . . . ?
C14A C98A C99A C01A 0.0 . . . . ?
Mg2 C98A C99A C01A -96.3(6) . . . . ?
C97A C98A C99A Mg2 -121.1(5) . . . . ?
C14A C98A C99A Mg2 96.3(6) . . . . ?
C01A C99A C00A C80A -138.2 . . . . ?
C98A C99A C00A C80A 0.0 . . . . ?
Mg2 C99A C00A C80A 107.1(5) . . . . ?
C01A C99A C00A C81A 0.0 . . . . ?
C98A C99A C00A C81A 138.2 . . . . ?
Mg2 C99A C00A C81A -114.7(5) . . . . ?
C79A C80A C00A C99A 0.0 . . . . ?
C66A C80A C00A C99A 142.6 . . . . ?
C79A C80A C00A C81A -142.6 . . . . ?
C66A C80A C00A C81A 0.0 . . . . ?
C82A C81A C00A C99A 0.0 . . . . ?
C67A C81A C00A C99A -142.6 . . . . ?
C82A C81A C00A C80A 142.6 . . . . ?
C67A C81A C00A C80A 0.0 . . . . ?
C00A C99A C01A C02A 0.0 . . . . ?
C98A C99A C01A C02A -142.6 . . . . ?
Mg2 C99A C01A C02A 125.0(5) . . . . ?
C00A C99A C01A C15A 142.6 . . . . ?
C98A C99A C01A C15A 0.0 . . . . ?
Mg2 C99A C01A C15A -92.4(5) . . . . ?
C00A C99A C01A Mg2 -125.0(5) . . . . ?
C98A C99A C01A Mg2 92.4(5) . . . . ?
C15A C01A C02A C03A 0.0 . . . . ?
C99A C01A C02A C03A 138.2 . . . . ?
Mg2 C01A C02A C03A -155.0(6) . . . . ?
C15A C01A C02A C82A -138.2 . . . . ?
C99A C01A C02A C82A 0.0 . . . . ?
Mg2 C01A C02A C82A 66.8(6) . . . . ?
C81A C82A C02A C01A 0.0 . . . . ?
C83A C82A C02A C01A 142.6 . . . . ?
C81A C82A C02A C03A -142.6 . . . . ?
C83A C82A C02A C03A 0.0 . . . . ?
C01A C02A C03A C17A 0.0 . . . . ?
C82A C02A C03A C17A 142.6 . . . . ?
C01A C02A C03A C04A -142.6 . . . . ?
C82A C02A C03A C04A 0.0 . . . . ?
C84A C83A C04A C05A 0.0 . . . . ?
C82A C83A C04A C05A -142.6 . . . . ?
C84A C83A C04A C03A 142.6 . . . . ?
C82A C83A C04A C03A 0.0 . . . . ?
C17A C03A C04A C05A 0.0 . . . . ?
C02A C03A C04A C05A 142.6 . . . . ?
C17A C03A C04A C83A -142.6 . . . . ?
C02A C03A C04A C83A 0.0 . . . . ?
C83A C04A C05A C06A 138.2 . . . . ?
C03A C04A C05A C06A 0.0 . . . . ?
C83A C04A C05A C86A 0.0 . . . . ?
C03A C04A C05A C86A -138.2 . . . . ?
C85A C86A C05A C04A 0.0 . . . . ?
C87A C86A C05A C04A 142.6 . . . . ?
C85A C86A C05A C06A -142.6 . . . . ?
C87A C86A C05A C06A 0.0 . . . . ?
C04A C05A C06A C18A 0.0 . . . . ?
C86A C05A C06A C18A 142.6 . . . . ?
C04A C05A C06A C07A -142.6 . . . . ?
C86A C05A C06A C07A 0.0 . . . . ?
C88A C87A C07A C08A 0.0 . . . . ?
C86A C87A C07A C08A -142.6 . . . . ?
C88A C87A C07A C06A 142.6 . . . . ?
C86A C87A C07A C06A 0.0 . . . . ?
C18A C06A C07A C08A 0.0 . . . . ?
C05A C06A C07A C08A 142.6 . . . . ?
C18A C06A C07A C87A -142.6 . . . . ?
C05A C06A C07A C87A 0.0 . . . . ?
C87A C07A C08A C09A 138.2 . . . . ?
C06A C07A C08A C09A 0.0 . . . . ?
C87A C07A C08A C90A 0.0 . . . . ?
C06A C07A C08A C90A -138.2 . . . . ?
C89A C90A C08A C07A 0.0 . . . . ?
C91A C90A C08A C07A 142.6 . . . . ?
C89A C90A C08A C09A -142.6 . . . . ?
C91A C90A C08A C09A 0.0 . . . . ?
C07A C08A C09A C19A 0.0 . . . . ?
C90A C08A C09A C19A 142.6 . . . . ?
C07A C08A C09A C10A -142.6 . . . . ?
C90A C08A C09A C10A 0.0 . . . . ?
C92A C91A C10A C11A 0.0 . . . . ?
C90A C91A C10A C11A -142.6 . . . . ?
C92A C91A C10A C09A 142.6 . . . . ?
C90A C91A C10A C09A 0.0 . . . . ?
C19A C09A C10A C11A 0.0 . . . . ?
C08A C09A C10A C11A 142.6 . . . . ?
C19A C09A C10A C91A -142.6 . . . . ?
C08A C09A C10A C91A 0.0 . . . . ?
C91A C10A C11A C94A 0.0 . . . . ?
C09A C10A C11A C94A -138.2 . . . . ?
C91A C10A C11A C12A 138.2 . . . . ?
C09A C10A C11A C12A 0.0 . . . . ?
C93A C94A C11A C10A 0.0 . . . . ?
C95A C94A C11A C10A 142.6 . . . . ?
C93A C94A C11A C12A -142.6 . . . . ?
C95A C94A C11A C12A 0.0 . . . . ?
C10A C11A C12A C20A 0.0 . . . . ?
C94A C11A C12A C20A 142.6 . . . . ?
C10A C11A C12A C13A -142.6 . . . . ?
C94A C11A C12A C13A 0.0 . . . . ?
C96A C95A C13A C14A 0.0 . . . . ?
C94A C95A C13A C14A -142.6 . . . . ?
C96A C95A C13A C12A 142.6 . . . . ?
C94A C95A C13A C12A 0.0 . . . . ?
C20A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A 142.6 . . . . ?
C20A C12A C13A C95A -142.6 . . . . ?
C11A C12A C13A C95A 0.0 . . . . ?
C95A C13A C14A C15A 138.2 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C95A C13A C14A C98A 0.0 . . . . ?
C12A C13A C14A C98A -138.2 . . . . ?
C97A C98A C14A C13A 0.0 . . . . ?
C99A C98A C14A C13A 142.6 . . . . ?
Mg2 C98A C14A C13A -157.3(4) . . . . ?
C97A C98A C14A C15A -142.6 . . . . ?
C99A C98A C14A C15A 0.0 . . . . ?
Mg2 C98A C14A C15A 60.1(4) . . . . ?
C02A C01A C15A C16A 0.0 . . . . ?
C99A C01A C15A C16A -142.6 . . . . ?
Mg2 C01A C15A C16A 161.9(4) . . . . ?
C02A C01A C15A C14A 142.6 . . . . ?
C99A C01A C15A C14A 0.0 . . . . ?
Mg2 C01A C15A C14A -55.5(4) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C98A C14A C15A C16A 142.6 . . . . ?
C13A C14A C15A C01A -142.6 . . . . ?
C98A C14A C15A C01A 0.0 . . . . ?
C01A C15A C16A C17A 0.0 . . . . ?
C14A C15A C16A C17A -138.2 . . . . ?
C01A C15A C16A C20A 138.2 . . . . ?
C14A C15A C16A C20A 0.0 . . . . ?
C02A C03A C17A C16A 0.0 . . . . ?
C04A C03A C17A C16A 138.2 . . . . ?
C02A C03A C17A C18A -138.2 . . . . ?
C04A C03A C17A C18A 0.0 . . . . ?
C15A C16A C17A C03A 0.0 . . . . ?
C20A C16A C17A C03A -142.6 . . . . ?
C15A C16A C17A C18A 142.6 . . . . ?
C20A C16A C17A C18A 0.0 . . . . ?
C05A C06A C18A C19A -138.2 . . . . ?
C07A C06A C18A C19A 0.0 . . . . ?
C05A C06A C18A C17A 0.0 . . . . ?
C07A C06A C18A C17A 138.2 . . . . ?
C03A C17A C18A C06A 0.0 . . . . ?
C16A C17A C18A C06A -142.6 . . . . ?
C03A C17A C18A C19A 142.6 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C08A C09A C19A C20A -138.2 . . . . ?
C10A C09A C19A C20A 0.0 . . . . ?
C08A C09A C19A C18A 0.0 . . . . ?
C10A C09A C19A C18A 138.2 . . . . ?
C06A C18A C19A C09A 0.0 . . . . ?
C17A C18A C19A C09A -142.6 . . . . ?
C06A C18A C19A C20A 142.6 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C13A C12A C20A C19A 138.2 . . . . ?
C11A C12A C20A C19A 0.0 . . . . ?
C13A C12A C20A C16A 0.0 . . . . ?
C11A C12A C20A C16A -138.2 . . . . ?
C09A C19A C20A C12A 0.0 . . . . ?
C18A C19A C20A C12A -142.6 . . . . ?
C09A C19A C20A C16A 142.6 . . . . ?
C18A C19A C20A C16A 0.0 . . . . ?
C15A C16A C20A C12A 0.0 . . . . ?
C17A C16A C20A C12A 142.6 . . . . ?
C15A C16A C20A C19A -142.6 . . . . ?
C17A C16A C20A C19A 0.0 . . . . ?


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


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

data_2d'
_database_code_depnum_ccdc_archive 'CCDC 1914899'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           'by CrystalStructure 4.3'

_chemical_formula_sum            'C228 H192 Mg6 N12'
_chemical_formula_moiety         'C186 H150 Mg6 N12, 7(C6 H6)'
_chemical_formula_weight         3245.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.1410(3)
_cell_length_b                   17.1631(3)
_cell_length_c                   17.4199(3)
_cell_angle_alpha                117.7300(16)
_cell_angle_beta                 94.6116(13)
_cell_angle_gamma                100.4360(13)
_cell_volume                     4380.62(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    34124
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      75.15
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716.00
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.929

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

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            46776
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_theta_max         75.505
_diffrn_reflns_theta_min         3.882
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17229
_reflns_number_gt                16022
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1438
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17229
_refine_ls_number_parameters     1126
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0990P)²+1.1023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.77874(3) 0.63796(3) 0.23846(3) 0.03438(12) Uani 1 1 d . . . . .
Mg2 Mg 0.39629(3) 0.80159(3) 0.12193(3) 0.03578(12) Uani 1 1 d . . . . .
Mg3 Mg 0.33520(3) 0.41271(3) 0.22679(3) 0.03798(12) Uani 1 1 d . . . . .
N1 N 0.80037(7) 0.65801(8) 0.36221(8) 0.0330(2) Uani 1 1 d . . . . .
N5 N 0.88875(7) 0.70572(8) 0.24281(8) 0.0323(2) Uani 1 1 d . . . . .
N24 N 0.44618(7) 0.92646(8) 0.22543(8) 0.0344(2) Uani 1 1 d . . . . .
N28 N 0.29853(7) 0.83406(8) 0.08498(8) 0.0335(2) Uani 1 1 d . . . . .
N47 N 0.32350(7) 0.30579(8) 0.24489(8) 0.0338(2) Uani 1 1 d . . . . .
N51 N 0.27365(7) 0.48141(8) 0.31650(8) 0.0340(2) Uani 1 1 d . . . . .
C2 C 0.87409(8) 0.69450(9) 0.41164(9) 0.0328(3) Uani 1 1 d . . . . .
C3 C 0.94340(8) 0.72288(10) 0.38414(9) 0.0345(3) Uani 1 1 d . . . . .
H3 H 0.9931 0.7382 0.4223 0.041 Uiso 1 1 calc R U . . .
C4 C 0.95030(8) 0.73203(9) 0.30840(9) 0.0323(3) Uani 1 1 d . . . . .
C6 C 0.73289(8) 0.63385(9) 0.39768(9) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.68620(9) 0.69612(10) 0.43753(9) 0.0364(3) Uani 1 1 d . . . . .
C8 C 0.61750(9) 0.66837(11) 0.46484(10) 0.0430(3) Uani 1 1 d . . . . .
H8 H 0.5853 0.7098 0.4916 0.052 Uiso 1 1 calc R U . . .
C9 C 0.59527(10) 0.58184(12) 0.45388(11) 0.0463(4) Uani 1 1 d . . . . .
H9 H 0.5485 0.5642 0.4735 0.056 Uiso 1 1 calc R U . . .
C10 C 0.64146(10) 0.52123(11) 0.41425(10) 0.0427(3) Uani 1 1 d . . . . .
H10 H 0.6260 0.4617 0.4067 0.051 Uiso 1 1 calc R U . . .
C11 C 0.71024(9) 0.54550(10) 0.38502(9) 0.0361(3) Uani 1 1 d . . . . .
C12 C 0.70805(11) 0.78948(11) 0.44717(12) 0.0489(4) Uani 1 1 d . . . . .
H12A H 0.6784 0.8282 0.4888 0.059 Uiso 1 1 calc R U . . .
H12B H 0.6938 0.7854 0.3896 0.059 Uiso 1 1 calc R U . . .
H12C H 0.7662 0.8157 0.4694 0.059 Uiso 1 1 calc R U . . .
C13 C 0.75686(11) 0.47697(11) 0.33667(11) 0.0449(3) Uani 1 1 d . . . . .
H13A H 0.7497 0.4622 0.2746 0.054 Uiso 1 1 calc R U . . .
H13B H 0.7370 0.4217 0.3402 0.054 Uiso 1 1 calc R U . . .
H13C H 0.8143 0.5023 0.3637 0.054 Uiso 1 1 calc R U . . .
C14 C 0.88571(9) 0.70895(10) 0.50463(9) 0.0371(3) Uani 1 1 d . . . . .
H14A H 0.9428 0.7367 0.5327 0.044 Uiso 1 1 calc R U . . .
H14B H 0.8691 0.6504 0.5029 0.044 Uiso 1 1 calc R U . . .
H14C H 0.8528 0.7492 0.5386 0.044 Uiso 1 1 calc R U . . .
C15 C 1.03251(9) 0.77827(10) 0.30508(10) 0.0374(3) Uani 1 1 d . . . . .
H15A H 1.0324 0.8396 0.3158 0.045 Uiso 1 1 calc R U . . .
H15B H 1.0456 0.7432 0.2468 0.045 Uiso 1 1 calc R U . . .
H15C H 1.0730 0.7822 0.3506 0.045 Uiso 1 1 calc R U . . .
C16 C 0.90147(8) 0.73358(9) 0.17785(9) 0.0327(3) Uani 1 1 d . . . . .
C17 C 0.88756(9) 0.81729(10) 0.19371(10) 0.0375(3) Uani 1 1 d . . . . .
C18 C 0.89903(10) 0.84458(12) 0.13074(12) 0.0460(4) Uani 1 1 d . . . . .
H18 H 0.8899 0.9013 0.1409 0.055 Uiso 1 1 calc R U . . .
C19 C 0.92349(11) 0.79044(13) 0.05386(12) 0.0500(4) Uani 1 1 d . . . . .
H19 H 0.9323 0.8105 0.0121 0.060 Uiso 1 1 calc R U . . .
C20 C 0.93502(10) 0.70715(12) 0.03801(11) 0.0460(4) Uani 1 1 d . . . . .
H20 H 0.9512 0.6699 -0.0154 0.055 Uiso 1 1 calc R U . . .
C21 C 0.92345(9) 0.67654(10) 0.09868(10) 0.0374(3) Uani 1 1 d . . . . .
C22 C 0.85953(11) 0.87602(11) 0.27669(12) 0.0481(4) Uani 1 1 d . . . . .
H22A H 0.8980 0.8888 0.3283 0.058 Uiso 1 1 calc R U . . .
H22B H 0.8061 0.8442 0.2772 0.058 Uiso 1 1 calc R U . . .
H22C H 0.8563 0.9333 0.2786 0.058 Uiso 1 1 calc R U . . .
C23 C 0.93319(10) 0.58421(11) 0.07942(11) 0.0464(4) Uani 1 1 d . . . . .
H23A H 0.9518 0.5555 0.0232 0.056 Uiso 1 1 calc R U . . .
H23B H 0.8812 0.5464 0.0755 0.056 Uiso 1 1 calc R U . . .
H23C H 0.9730 0.5905 0.1269 0.056 Uiso 1 1 calc R U . . .
C25 C 0.41124(9) 0.99516(9) 0.24898(10) 0.0367(3) Uani 1 1 d . . . . .
C26 C 0.33695(9) 0.98984(10) 0.20437(10) 0.0390(3) Uani 1 1 d . . . . .
H26 H 0.3185 1.0439 0.2296 0.047 Uiso 1 1 calc R U . . .
C27 C 0.28578(9) 0.91712(10) 0.12845(9) 0.0352(3) Uani 1 1 d . . . . .
C29 C 0.52454(9) 0.94330(9) 0.27463(9) 0.0334(3) Uani 1 1 d . . . . .
C30 C 0.53073(9) 0.92956(9) 0.34776(9) 0.0372(3) Uani 1 1 d . . . . .
C31 C 0.60763(11) 0.94326(11) 0.39186(10) 0.0446(3) Uani 1 1 d . . . . .
H31 H 0.6132 0.9350 0.4421 0.053 Uiso 1 1 calc R U . . .
C32 C 0.67583(10) 0.96859(11) 0.36383(11) 0.0484(4) Uani 1 1 d . . . . .
H32 H 0.7278 0.9774 0.3947 0.058 Uiso 1 1 calc R U . . .
C33 C 0.66904(10) 0.98125(11) 0.29098(11) 0.0449(3) Uani 1 1 d . . . . .
H33 H 0.7164 0.9985 0.2720 0.054 Uiso 1 1 calc R U . . .
C34 C 0.59355(9) 0.96893(9) 0.24538(10) 0.0370(3) Uani 1 1 d . . . . .
C35 C 0.45679(11) 0.89809(12) 0.37651(11) 0.0483(4) Uani 1 1 d . . . . .
H35A H 0.4728 0.8983 0.4319 0.058 Uiso 1 1 calc R U . . .
H35B H 0.4282 0.8364 0.3309 0.058 Uiso 1 1 calc R U . . .
H35C H 0.4211 0.9390 0.3855 0.058 Uiso 1 1 calc R U . . .
C36 C 0.58667(11) 0.98027(12) 0.16478(11) 0.0463(4) Uani 1 1 d . . . . .
H36A H 0.5672 0.9205 0.1118 0.056 Uiso 1 1 calc R U . . .
H36B H 0.6398 1.0102 0.1617 0.056 Uiso 1 1 calc R U . . .
H36C H 0.5485 1.0175 0.1683 0.056 Uiso 1 1 calc R U . . .
C37 C 0.45309(10) 1.08644(10) 0.32811(11) 0.0458(4) Uani 1 1 d . . . . .
H37A H 0.5053 1.1096 0.3174 0.055 Uiso 1 1 calc R U . . .
H37B H 0.4618 1.0795 0.3807 0.055 Uiso 1 1 calc R U . . .
H37C H 0.4193 1.1293 0.3375 0.055 Uiso 1 1 calc R U . . .
C38 C 0.21159(9) 0.93590(10) 0.09414(11) 0.0411(3) Uani 1 1 d . . . . .
H38A H 0.2104 0.9991 0.1327 0.049 Uiso 1 1 calc R U . . .
H38B H 0.1631 0.8951 0.0934 0.049 Uiso 1 1 calc R U . . .
H38C H 0.2132 0.9256 0.0341 0.049 Uiso 1 1 calc R U . . .
C39 C 0.24080(8) 0.76667(9) 0.00732(9) 0.0332(3) Uani 1 1 d . . . . .
C40 C 0.25243(9) 0.75692(10) -0.07521(10) 0.0375(3) Uani 1 1 d . . . . .
C41 C 0.19738(10) 0.68943(11) -0.15011(10) 0.0429(3) Uani 1 1 d . . . . .
H41 H 0.2036 0.6831 -0.2063 0.051 Uiso 1 1 calc R U . . .
C42 C 0.13361(10) 0.63124(11) -0.14413(11) 0.0452(4) Uani 1 1 d . . . . .
H42 H 0.0970 0.5848 -0.1960 0.054 Uiso 1 1 calc R U . . .
C43 C 0.12350(10) 0.64111(10) -0.06214(11) 0.0425(3) Uani 1 1 d . . . . .
H43 H 0.0798 0.6012 -0.0582 0.051 Uiso 1 1 calc R U . . .
C44 C 0.17662(9) 0.70880(10) 0.01456(10) 0.0370(3) Uani 1 1 d . . . . .
C45 C 0.32413(11) 0.81615(12) -0.08313(12) 0.0476(4) Uani 1 1 d . . . . .
H45A H 0.3175 0.8071 -0.1433 0.057 Uiso 1 1 calc R U . . .
H45B H 0.3735 0.7998 -0.0701 0.057 Uiso 1 1 calc R U . . .
H45C H 0.3280 0.8800 -0.0411 0.057 Uiso 1 1 calc R U . . .
C46 C 0.16569(10) 0.71702(12) 0.10268(11) 0.0465(4) Uani 1 1 d . . . . .
H46A H 0.1610 0.7785 0.1426 0.056 Uiso 1 1 calc R U . . .
H46B H 0.2125 0.7053 0.1279 0.056 Uiso 1 1 calc R U . . .
H46C H 0.1166 0.6727 0.0949 0.056 Uiso 1 1 calc R U . . .
C48 C 0.28570(8) 0.30124(9) 0.30719(9) 0.0323(3) Uani 1 1 d . . . . .
C49 C 0.25171(9) 0.36960(9) 0.36516(9) 0.0345(3) Uani 1 1 d . . . . .
H49 H 0.2298 0.3583 0.4084 0.041 Uiso 1 1 calc R U . . .
C50 C 0.24487(8) 0.45187(9) 0.36958(9) 0.0332(3) Uani 1 1 d . . . . .
C52 C 0.35621(9) 0.23199(9) 0.18911(9) 0.0340(3) Uani 1 1 d . . . . .
C53 C 0.43539(9) 0.23158(10) 0.21508(10) 0.0393(3) Uani 1 1 d . . . . .
C54 C 0.46763(10) 0.16250(11) 0.15732(12) 0.0458(4) Uani 1 1 d . . . . .
H54 H 0.5212 0.1611 0.1744 0.055 Uiso 1 1 calc R U . . .
C55 C 0.42328(12) 0.09627(11) 0.07596(12) 0.0495(4) Uani 1 1 d . . . . .
H55 H 0.4460 0.0493 0.0376 0.059 Uiso 1 1 calc R U . . .
C56 C 0.34578(11) 0.09817(11) 0.05014(11) 0.0459(4) Uani 1 1 d . . . . .
H56 H 0.3156 0.0526 -0.0063 0.055 Uiso 1 1 calc R U . . .
C57 C 0.31100(10) 0.16615(10) 0.10585(10) 0.0384(3) Uani 1 1 d . . . . .
C58 C 0.48573(11) 0.30577(12) 0.30222(13) 0.0504(4) Uani 1 1 d . . . . .
H58A H 0.4565 0.3110 0.3498 0.060 Uiso 1 1 calc R U . . .
H58B H 0.4965 0.3635 0.3016 0.060 Uiso 1 1 calc R U . . .
H58C H 0.5370 0.2911 0.3120 0.060 Uiso 1 1 calc R U . . .
C59 C 0.22800(11) 0.17015(12) 0.07520(11) 0.0480(4) Uani 1 1 d . . . . .
H59A H 0.2025 0.1142 0.0199 0.058 Uiso 1 1 calc R U . . .
H59B H 0.2323 0.2224 0.0654 0.058 Uiso 1 1 calc R U . . .
H59C H 0.1951 0.1764 0.1203 0.058 Uiso 1 1 calc R U . . .
C60 C 0.27712(10) 0.21712(10) 0.31648(10) 0.0372(3) Uani 1 1 d . . . . .
H60A H 0.3308 0.2098 0.3308 0.045 Uiso 1 1 calc R U . . .
H60B H 0.2476 0.1639 0.2608 0.045 Uiso 1 1 calc R U . . .
H60C H 0.2473 0.2231 0.3638 0.045 Uiso 1 1 calc R U . . .
C61 C 0.20130(10) 0.50825(10) 0.43899(10) 0.0411(3) Uani 1 1 d . . . . .
H61A H 0.1558 0.5190 0.4108 0.049 Uiso 1 1 calc R U . . .
H61B H 0.2386 0.5666 0.4814 0.049 Uiso 1 1 calc R U . . .
H61C H 0.1812 0.4758 0.4700 0.049 Uiso 1 1 calc R U . . .
C62 C 0.26083(9) 0.56478(9) 0.32413(9) 0.0345(3) Uani 1 1 d . . . . .
C63 C 0.19393(10) 0.56122(11) 0.27001(11) 0.0436(3) Uani 1 1 d . . . . .
C64 C 0.18480(13) 0.64151(13) 0.27304(12) 0.0540(4) Uani 1 1 d . . . . .
H64 H 0.1396 0.6401 0.2366 0.065 Uiso 1 1 calc R U . . .
C65 C 0.23953(13) 0.72228(12) 0.32741(13) 0.0560(5) Uani 1 1 d . . . . .
H65 H 0.2323 0.7764 0.3285 0.067 Uiso 1 1 calc R U . . .
C66 C 0.30537(12) 0.72535(11) 0.38073(12) 0.0506(4) Uani 1 1 d . . . . .
H66 H 0.3428 0.7820 0.4189 0.061 Uiso 1 1 calc R U . . .
C67 C 0.31787(10) 0.64650(10) 0.37947(10) 0.0412(3) Uani 1 1 d . . . . .
C68 C 0.13376(13) 0.47289(14) 0.20940(14) 0.0645(5) Uani 1 1 d . . . . .
H68A H 0.1597 0.4328 0.1638 0.077 Uiso 1 1 calc R U . . .
H68B H 0.0885 0.4842 0.1814 0.077 Uiso 1 1 calc R U . . .
H68C H 0.1137 0.4439 0.2434 0.077 Uiso 1 1 calc R U . . .
C69 C 0.39153(11) 0.64965(13) 0.43441(13) 0.0541(4) Uani 1 1 d . . . . .
H69A H 0.4277 0.6198 0.3959 0.065 Uiso 1 1 calc R U . . .
H69B H 0.3755 0.6181 0.4674 0.065 Uiso 1 1 calc R U . . .
H69C H 0.4196 0.7131 0.4758 0.065 Uiso 1 1 calc R U . . .
C70 C 0.70500(8) 0.53141(9) 0.08514(9) 0.0324(3) Uani 1 1 d . . . . .
C71 C 0.69967(8) 0.46540(9) -0.00476(9) 0.0326(3) Uani 1 1 d . . . . .
C72 C 0.65039(8) 0.37539(9) -0.03690(9) 0.0328(3) Uani 1 1 d . . . . .
C73 C 0.60946(8) 0.35141(9) 0.02040(9) 0.0329(3) Uani 1 1 d . . . . .
C74 C 0.61653(8) 0.41711(9) 0.11172(9) 0.0328(3) Uani 1 1 d . . . . .
C75 C 0.66355(8) 0.50731(9) 0.14315(9) 0.0322(3) Uani 1 1 d . . . . .
C76 C 0.63394(8) 0.58391(9) 0.20131(9) 0.0323(3) Uani 1 1 d . . . . .
C77 C 0.55865(9) 0.56997(9) 0.22762(9) 0.0326(3) Uani 1 1 d . . . . .
C78 C 0.50547(8) 0.62723(9) 0.23090(8) 0.0325(3) Uani 1 1 d . . . . .
C79 C 0.52914(8) 0.69764(9) 0.20998(9) 0.0327(3) Uani 1 1 d . . . . .
C80 C 0.60570(8) 0.71304(8) 0.18481(8) 0.0318(3) Uani 1 1 d . . . . .
C81 C 0.65804(8) 0.65582(9) 0.17991(9) 0.0316(3) Uani 1 1 d . . . . .
C82 C 0.52769(9) 0.29550(9) -0.01066(9) 0.0334(3) Uani 1 1 d . . . . .
C83 C 0.48743(9) 0.26470(8) -0.09811(9) 0.0328(3) Uani 1 1 d . . . . .
C84 C 0.40388(8) 0.26336(8) -0.11617(9) 0.0327(3) Uani 1 1 d . . . . .
C85 C 0.36183(8) 0.29563(9) -0.04482(9) 0.0327(3) Uani 1 1 d . . . . .
C86 C 0.40240(9) 0.32711(9) 0.04341(9) 0.0330(3) Uani 1 1 d . . . . .
C87 C 0.48449(9) 0.32719(9) 0.06157(9) 0.0329(3) Uani 1 1 d . . . . .
C88 C 0.53945(9) 0.40314(9) 0.13656(9) 0.0330(3) Uani 1 1 d . . . . .
C89 C 0.51143(9) 0.47915(9) 0.19433(9) 0.0330(3) Uani 1 1 d . . . . .
C90 C 0.42812(8) 0.48048(9) 0.17787(9) 0.0330(3) Uani 1 1 d . . . . .
C91 C 0.42404(8) 0.57180(9) 0.19975(9) 0.0328(3) Uani 1 1 d . . . . .
C92 C 0.36588(8) 0.58564(9) 0.14808(9) 0.0324(3) Uani 1 1 d . . . . .
C93 C 0.39015(8) 0.65646(9) 0.12588(9) 0.0330(3) Uani 1 1 d . . . . .
C94 C 0.47100(9) 0.71117(9) 0.15624(9) 0.0329(3) Uani 1 1 d . . . . .
C95 C 0.68871(8) 0.49003(9) -0.07256(9) 0.0330(3) Uani 1 1 d . . . . .
C96 C 0.68544(8) 0.58051(9) -0.04943(9) 0.0327(3) Uani 1 1 d . . . . .
C97 C 0.62727(8) 0.59641(9) -0.10165(9) 0.0327(3) Uani 1 1 d . . . . .
C98 C 0.30759(8) 0.35191(9) -0.04098(9) 0.0325(3) Uani 1 1 d . . . . .
C99 C 0.29884(8) 0.37712(9) -0.10752(9) 0.0319(3) Uani 1 1 d . . . . .
C101 C 0.01077(17) 0.06847(17) 0.1382(2) 0.0836(8) Uani 1 1 d . . . . .
H101 H 0.0141 0.0082 0.1217 0.100 Uiso 1 1 calc R U . . .
C102 C -0.04320(14) 0.08457(16) 0.08643(15) 0.0704(6) Uani 1 1 d . . . . .
H102 H -0.0770 0.0351 0.0342 0.085 Uiso 1 1 calc R U . . .
C103 C -0.04758(13) 0.17093(15) 0.11056(13) 0.0601(5) Uani 1 1 d . . . . .
H103 H -0.0847 0.1819 0.0755 0.072 Uiso 1 1 calc R U . . .
C104 C 0.00109(12) 0.24131(14) 0.18470(15) 0.0609(5) Uani 1 1 d . . . . .
H104 H -0.0021 0.3015 0.2006 0.073 Uiso 1 1 calc R U . . .
C105 C 0.05429(13) 0.22830(17) 0.23690(16) 0.0684(5) Uani 1 1 d . . . . .
H105 H 0.0875 0.2790 0.2887 0.082 Uiso 1 1 calc R U . . .
C106 C 0.06017(13) 0.1424(2) 0.2151(2) 0.0770(7) Uani 1 1 d . . . . .
H106 H 0.0972 0.1329 0.2516 0.092 Uiso 1 1 calc R U . . .
C107 C 0.23327(14) 0.78324(14) 0.66745(14) 0.0603(5) Uani 1 1 d . . . . .
H107 H 0.2709 0.7597 0.6881 0.072 Uiso 1 1 calc R U . . .
C108 C 0.18172(14) 0.82532(13) 0.72014(14) 0.0597(5) Uani 1 1 d . . . . .
H108 H 0.1838 0.8309 0.7772 0.072 Uiso 1 1 calc R U . . .
C109 C 0.12711(12) 0.85939(13) 0.69019(14) 0.0580(5) Uani 1 1 d . . . . .
H109 H 0.0915 0.8886 0.7265 0.070 Uiso 1 1 calc R U . . .
C110 C 0.12419(12) 0.85106(13) 0.60685(14) 0.0562(4) Uani 1 1 d . . . . .
H110 H 0.0865 0.8745 0.5860 0.067 Uiso 1 1 calc R U . . .
C111 C 0.17599(13) 0.80864(12) 0.55413(12) 0.0562(4) Uani 1 1 d . . . . .
H111 H 0.1740 0.8027 0.4969 0.067 Uiso 1 1 calc R U . . .
C112 C 0.23042(13) 0.77511(13) 0.58457(13) 0.0586(5) Uani 1 1 d . . . . .
H112 H 0.2663 0.7462 0.5485 0.070 Uiso 1 1 calc R U . . .
C113 C 1.19467(11) 0.96951(11) 0.42532(12) 0.0526(4) Uani 1 1 d . . . . .
H113 H 1.2337 0.9478 0.4466 0.063 Uiso 1 1 calc R U . . .
C114 C 1.13730(11) 1.00315(12) 0.47462(12) 0.0511(4) Uani 1 1 d . . . . .
H114 H 1.1370 1.0042 0.5296 0.061 Uiso 1 1 calc R U . . .
C115 C 1.08057(12) 1.03513(12) 0.44422(12) 0.0521(4) Uani 1 1 d . . . . .
H115 H 1.0416 1.0588 0.4784 0.063 Uiso 1 1 calc R U . . .
C116 C 1.08080(15) 1.03252(14) 0.36396(15) 0.0632(5) Uani 1 1 d . . . . .
H116 H 1.0416 1.0537 0.3423 0.076 Uiso 1 1 calc R U . . .
C117 C 1.13843(16) 0.99884(15) 0.31497(15) 0.0704(6) Uani 1 1 d . . . . .
H117 H 1.1387 0.9974 0.2598 0.084 Uiso 1 1 calc R U . . .
C118 C 1.19504(13) 0.96757(12) 0.34535(14) 0.0603(5) Uani 1 1 d . . . . .
H118 H 1.2344 0.9447 0.3114 0.072 Uiso 1 1 calc R U . . .
C119 C 1.00435(13) 0.46288(17) 0.55440(18) 0.0693(6) Uani 1 1 d . . . . .
H119 H 1.0075 0.4371 0.5920 0.083 Uiso 1 1 calc R U . . .
C120 C 0.96756(12) 0.40899(13) 0.46721(18) 0.0679(6) Uani 1 1 d . . . . .
H120 H 0.9450 0.3460 0.4448 0.082 Uiso 1 1 calc R U . . .
C121 C 0.96329(13) 0.44555(16) 0.41275(16) 0.0681(6) Uani 1 1 d . . . . .
H121 H 0.9381 0.4081 0.3524 0.082 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N5 2.0036(12) . ?
Mg1 N1 2.0095(12) . ?
Mg1 C81 2.3656(14) . ?
Mg1 C76 2.4059(14) . ?
Mg1 C99 2.4241(14) 2_665 ?
Mg1 C75 2.4674(14) . ?
Mg1 C70 2.4799(14) . ?
Mg2 N28 2.0079(12) . ?
Mg2 N24 2.0167(13) . ?
Mg2 C94 2.4218(14) . ?
Mg2 C83 2.4401(14) 2_665 ?
Mg2 C93 2.5071(14) . ?
Mg2 C82 2.5336(14) 2_665 ?
Mg2 C72 2.6082(14) 2_665 ?
Mg2 C73 2.6192(14) 2_665 ?
Mg3 N47 1.9805(12) . ?
Mg3 N51 1.9867(12) . ?
Mg3 C90 2.2551(14) . ?
Mg3 C97 2.2660(14) 2_665 ?
N1 C2 1.3293(18) . ?
N1 C6 1.4392(18) . ?
N5 C4 1.3326(18) . ?
N5 C16 1.4362(17) . ?
N24 C25 1.3277(18) . ?
N24 C29 1.4373(18) . ?
N28 C27 1.3374(17) . ?
N28 C39 1.4357(18) . ?
N47 C48 1.3331(18) . ?
N47 C52 1.4361(17) . ?
N51 C50 1.3320(18) . ?
N51 C62 1.4336(17) . ?
C2 C3 1.406(2) . ?
C2 C14 1.5104(19) . ?
C3 C4 1.4110(19) . ?
C3 H3 0.9500 . ?
C4 C15 1.5065(19) . ?
C6 C11 1.400(2) . ?
C6 C7 1.4049(19) . ?
C7 C8 1.392(2) . ?
C7 C12 1.503(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C13 1.503(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.401(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.506(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C23 1.504(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.402(2) . ?
C25 C37 1.514(2) . ?
C26 C27 1.399(2) . ?
C26 H26 0.9500 . ?
C27 C38 1.511(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.403(2) . ?
C30 C31 1.393(2) . ?
C30 C35 1.502(2) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C36 1.503(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.399(2) . ?
C39 C40 1.403(2) . ?
C40 C41 1.391(2) . ?
C40 C45 1.506(2) . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(2) . ?
C43 H43 0.9500 . ?
C44 C46 1.505(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 C49 1.4055(19) . ?
C48 C60 1.5089(19) . ?
C49 C50 1.4049(19) . ?
C49 H49 0.9500 . ?
C50 C61 1.5081(18) . ?
C52 C53 1.398(2) . ?
C52 C57 1.399(2) . ?
C53 C54 1.393(2) . ?
C53 C58 1.504(2) . ?
C54 C55 1.376(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.396(2) . ?
C56 H56 0.9500 . ?
C57 C59 1.504(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.395(2) . ?
C62 C63 1.398(2) . ?
C63 C64 1.392(2) . ?
C63 C68 1.498(3) . ?
C64 C65 1.365(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.399(2) . ?
C66 H66 0.9500 . ?
C67 C69 1.498(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.4258(19) . ?
C70 C99 1.4465(19) 2_665 ?
C70 C75 1.4476(19) . ?
C71 C72 1.435(2) . ?
C71 C95 1.438(2) . ?
C72 C73 1.431(2) . ?
C72 C93 1.444(2) 2_665 ?
C72 Mg2 2.6081(14) 2_665 ?
C73 C74 1.4377(19) . ?
C73 C82 1.444(2) . ?
C73 Mg2 2.6192(14) 2_665 ?
C74 C75 1.4263(19) . ?
C74 C88 1.437(2) . ?
C75 C76 1.4481(18) . ?
C76 C77 1.421(2) . ?
C76 C81 1.4496(19) . ?
C77 C89 1.431(2) . ?
C77 C78 1.4424(19) . ?
C78 C79 1.419(2) . ?
C78 C91 1.437(2) . ?
C79 C80 1.435(2) . ?
C79 C94 1.435(2) . ?
C80 C81 1.4248(19) . ?
C80 C84 1.4366(19) 2_665 ?
C81 C99 1.4469(19) 2_665 ?
C82 C83 1.423(2) . ?
C82 C87 1.4443(19) . ?
C82 Mg2 2.5336(14) 2_665 ?
C83 C84 1.435(2) . ?
C83 C94 1.4505(19) 2_665 ?
C83 Mg2 2.4401(14) 2_665 ?
C84 C85 1.4211(19) . ?
C84 C80 1.4366(19) 2_665 ?
C85 C86 1.434(2) . ?
C85 C98 1.4411(19) . ?
C86 C87 1.417(2) . ?
C86 C97 1.4479(19) 2_665 ?
C87 C88 1.437(2) . ?
C88 C89 1.4243(19) . ?
C89 C90 1.440(2) . ?
C90 C91 1.4473(19) . ?
C90 C97 1.4556(19) 2_665 ?
C91 C92 1.415(2) . ?
C92 C95 1.437(2) 2_665 ?
C92 C93 1.442(2) . ?
C93 C94 1.425(2) . ?
C93 C72 1.444(2) 2_665 ?
C94 C83 1.450(2) 2_665 ?
C95 C96 1.4248(19) . ?
C95 C92 1.437(2) 2_665 ?
C96 C98 1.4351(19) 2_665 ?
C96 C97 1.442(2) . ?
C97 C86 1.4479(19) 2_665 ?
C97 C90 1.4556(19) 2_665 ?
C97 Mg3 2.2660(14) 2_665 ?
C98 C99 1.4197(19) . ?
C98 C96 1.4351(19) 2_665 ?
C99 C70 1.4466(19) 2_665 ?
C99 C81 1.4470(19) 2_665 ?
C99 Mg1 2.4241(14) 2_665 ?
C101 C102 1.391(4) . ?
C101 C106 1.403(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.358(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.354(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.356(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.366(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.374(3) . ?
C107 C112 1.380(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.376(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.387(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.372(3) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C118 1.379(3) . ?
C113 C114 1.385(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.382(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.378(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.386(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.371(3) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 C120 1.374(4) . ?
C119 C121 1.379(3) 2_766 ?
C119 H119 0.9500 . ?
C120 C121 1.363(4) . ?
C120 H120 0.9500 . ?
C121 C119 1.379(3) 2_766 ?
C121 H121 0.9500 . ?

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
N5 Mg1 N1 96.28(5) . . ?
N5 Mg1 C81 123.02(5) . . ?
N1 Mg1 C81 121.83(5) . . ?
N5 Mg1 C76 158.09(5) . . ?
N1 Mg1 C76 101.14(5) . . ?
C81 Mg1 C76 35.36(5) . . ?
N5 Mg1 C99 102.07(5) . 2_665 ?
N1 Mg1 C99 156.75(5) . 2_665 ?
C81 Mg1 C99 35.14(4) . 2_665 ?
C76 Mg1 C99 58.00(5) . 2_665 ?
N5 Mg1 C75 144.68(5) . . ?
N1 Mg1 C75 112.56(5) . . ?
C81 Mg1 C75 57.98(4) . . ?
C76 Mg1 C75 34.54(4) . . ?
C99 Mg1 C75 57.18(5) 2_665 . ?
N5 Mg1 C70 112.47(5) . . ?
N1 Mg1 C70 145.23(5) . . ?
C81 Mg1 C70 57.77(4) . . ?
C76 Mg1 C70 57.28(4) . . ?
C99 Mg1 C70 34.29(4) 2_665 . ?
C75 Mg1 C70 34.03(4) . . ?
N28 Mg2 N24 95.29(5) . . ?
N28 Mg2 C94 156.77(5) . . ?
N24 Mg2 C94 100.99(5) . . ?
N28 Mg2 C83 154.97(5) . 2_665 ?
N24 Mg2 C83 101.39(5) . 2_665 ?
C94 Mg2 C83 34.71(5) . 2_665 ?
N28 Mg2 C93 123.27(5) . . ?
N24 Mg2 C93 124.25(5) . . ?
C94 Mg2 C93 33.55(5) . . ?
C83 Mg2 C93 60.48(4) 2_665 . ?
N28 Mg2 C82 121.95(5) . 2_665 ?
N24 Mg2 C82 124.91(5) . 2_665 ?
C94 Mg2 C82 60.20(4) . 2_665 ?
C83 Mg2 C82 33.19(5) 2_665 2_665 ?
C93 Mg2 C82 69.55(4) . 2_665 ?
N28 Mg2 C72 101.08(5) . 2_665 ?
N24 Mg2 C72 156.96(5) . 2_665 ?
C94 Mg2 C72 59.04(4) . 2_665 ?
C83 Mg2 C72 69.32(4) 2_665 2_665 ?
C93 Mg2 C72 32.72(4) . 2_665 ?
C82 Mg2 C72 57.93(4) 2_665 2_665 ?
N28 Mg2 C73 100.65(5) . 2_665 ?
N24 Mg2 C73 157.41(5) . 2_665 ?
C94 Mg2 C73 69.24(4) . 2_665 ?
C83 Mg2 C73 58.68(4) 2_665 2_665 ?
C93 Mg2 C73 58.04(4) . 2_665 ?
C82 Mg2 C73 32.50(4) 2_665 2_665 ?
C72 Mg2 C73 31.78(4) 2_665 2_665 ?
N47 Mg3 N51 98.09(5) . . ?
N47 Mg3 C90 134.02(5) . . ?
N51 Mg3 C90 122.53(5) . . ?
N47 Mg3 C97 119.52(5) . 2_665 ?
N51 Mg3 C97 138.91(5) . 2_665 ?
C90 Mg3 C97 37.56(5) . 2_665 ?
C2 N1 C6 120.11(11) . . ?
C2 N1 Mg1 121.83(9) . . ?
C6 N1 Mg1 118.04(9) . . ?
C4 N5 C16 117.94(11) . . ?
C4 N5 Mg1 121.90(9) . . ?
C16 N5 Mg1 119.98(9) . . ?
C25 N24 C29 118.01(12) . . ?
C25 N24 Mg2 123.16(10) . . ?
C29 N24 Mg2 118.79(8) . . ?
C27 N28 C39 118.15(11) . . ?
C27 N28 Mg2 122.67(10) . . ?
C39 N28 Mg2 119.15(8) . . ?
C48 N47 C52 119.92(11) . . ?
C48 N47 Mg3 121.24(9) . . ?
C52 N47 Mg3 118.84(9) . . ?
C50 N51 C62 119.81(11) . . ?
C50 N51 Mg3 121.38(9) . . ?
C62 N51 Mg3 118.81(9) . . ?
N1 C2 C3 124.49(12) . . ?
N1 C2 C14 118.97(12) . . ?
C3 C2 C14 116.52(12) . . ?
C2 C3 C4 129.78(13) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
N5 C4 C3 124.19(13) . . ?
N5 C4 C15 119.15(12) . . ?
C3 C4 C15 116.60(12) . . ?
C11 C6 C7 120.58(13) . . ?
C11 C6 N1 119.33(12) . . ?
C7 C6 N1 119.85(12) . . ?
C8 C7 C6 118.61(14) . . ?
C8 C7 C12 120.64(14) . . ?
C6 C7 C12 120.71(14) . . ?
C9 C8 C7 121.30(14) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.49(14) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.35(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.67(13) . . ?
C10 C11 C13 120.73(14) . . ?
C6 C11 C13 120.52(13) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.79(13) . . ?
C17 C16 N5 118.33(12) . . ?
C21 C16 N5 120.80(12) . . ?
C18 C17 C16 118.79(14) . . ?
C18 C17 C22 120.63(14) . . ?
C16 C17 C22 120.58(13) . . ?
C19 C18 C17 120.96(15) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.70(15) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.38(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 118.31(14) . . ?
C20 C21 C23 121.05(14) . . ?
C16 C21 C23 120.64(13) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N24 C25 C26 124.20(13) . . ?
N24 C25 C37 119.41(13) . . ?
C26 C25 C37 116.38(12) . . ?
C27 C26 C25 129.91(13) . . ?
C27 C26 H26 115.0 . . ?
C25 C26 H26 115.0 . . ?
N28 C27 C26 124.69(13) . . ?
N28 C27 C38 118.87(13) . . ?
C26 C27 C38 116.44(12) . . ?
C30 C29 C34 121.27(13) . . ?
C30 C29 N24 119.68(13) . . ?
C34 C29 N24 118.97(13) . . ?
C31 C30 C29 118.12(14) . . ?
C31 C30 C35 120.66(14) . . ?
C29 C30 C35 121.20(14) . . ?
C32 C31 C30 121.12(15) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.30(15) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.50(15) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 118.68(14) . . ?
C33 C34 C36 120.13(14) . . ?
C29 C34 C36 121.16(14) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 109.5 . . ?
C27 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C27 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 121.18(13) . . ?
C44 C39 N28 119.58(12) . . ?
C40 C39 N28 119.15(13) . . ?
C41 C40 C39 118.46(14) . . ?
C41 C40 C45 120.55(14) . . ?
C39 C40 C45 120.97(14) . . ?
C42 C41 C40 121.08(14) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.72(15) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.92(15) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.62(14) . . ?
C43 C44 C46 120.08(14) . . ?
C39 C44 C46 121.27(14) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 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 . . ?
N47 C48 C49 124.42(12) . . ?
N47 C48 C60 118.78(12) . . ?
C49 C48 C60 116.80(12) . . ?
C50 C49 C48 130.57(13) . . ?
C50 C49 H49 114.7 . . ?
C48 C49 H49 114.7 . . ?
N51 C50 C49 124.09(12) . . ?
N51 C50 C61 119.40(12) . . ?
C49 C50 C61 116.50(12) . . ?
C53 C52 C57 120.87(13) . . ?
C53 C52 N47 119.59(13) . . ?
C57 C52 N47 119.26(13) . . ?
C54 C53 C52 118.57(15) . . ?
C54 C53 C58 120.60(15) . . ?
C52 C53 C58 120.81(13) . . ?
C55 C54 C53 121.16(15) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 119.91(14) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 120.92(16) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 118.54(15) . . ?
C56 C57 C59 120.40(15) . . ?
C52 C57 C59 121.02(13) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C60 H60A 109.5 . . ?
C48 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C48 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C61 H61A 109.5 . . ?
C50 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C50 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 121.12(14) . . ?
C67 C62 N51 120.03(13) . . ?
C63 C62 N51 118.65(13) . . ?
C64 C63 C62 118.51(16) . . ?
C64 C63 C68 120.65(16) . . ?
C62 C63 C68 120.84(14) . . ?
C65 C64 C63 121.23(17) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 119.97(15) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 121.09(17) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C66 118.06(16) . . ?
C62 C67 C69 121.13(14) . . ?
C66 C67 C69 120.79(16) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C99 119.86(12) . 2_665 ?
C71 C70 C75 120.66(12) . . ?
C99 C70 C75 107.99(11) 2_665 . ?
C71 C70 Mg1 153.39(10) . . ?
C99 C70 Mg1 70.74(7) 2_665 . ?
C75 C70 Mg1 72.51(8) . . ?
C70 C71 C72 118.42(12) . . ?
C70 C71 C95 119.50(12) . . ?
C72 C71 C95 108.32(12) . . ?
C73 C72 C71 120.97(12) . . ?
C73 C72 C93 119.91(13) . 2_665 ?
C71 C72 C93 107.64(12) . 2_665 ?
C73 C72 Mg2 74.54(8) . 2_665 ?
C71 C72 Mg2 159.94(9) . 2_665 ?
C93 C72 Mg2 69.79(7) 2_665 2_665 ?
C72 C73 C74 120.75(12) . . ?
C72 C73 C82 120.08(13) . . ?
C74 C73 C82 107.56(12) . . ?
C72 C73 Mg2 73.68(8) . 2_665 ?
C74 C73 Mg2 160.88(9) . 2_665 ?
C82 C73 Mg2 70.49(8) . 2_665 ?
C75 C74 C88 119.66(12) . . ?
C75 C74 C73 118.36(12) . . ?
C88 C74 C73 108.29(12) . . ?
C74 C75 C70 120.79(12) . . ?
C74 C75 C76 119.70(12) . . ?
C70 C75 C76 108.00(12) . . ?
C74 C75 Mg1 152.77(10) . . ?
C70 C75 Mg1 73.46(8) . . ?
C76 C75 Mg1 70.41(8) . . ?
C77 C76 C75 120.57(12) . . ?
C77 C76 C81 120.70(12) . . ?
C75 C76 C81 107.97(12) . . ?
C77 C76 Mg1 149.81(10) . . ?
C75 C76 Mg1 75.05(8) . . ?
C81 C76 Mg1 70.80(8) . . ?
C76 C77 C89 119.14(12) . . ?
C76 C77 C78 119.02(12) . . ?
C89 C77 C78 109.02(12) . . ?
C79 C78 C91 120.09(13) . . ?
C79 C78 C77 120.22(12) . . ?
C91 C78 C77 107.92(12) . . ?
C78 C79 C80 121.01(12) . . ?
C78 C79 C94 118.94(12) . . ?
C80 C79 C94 107.45(12) . . ?
C81 C80 C79 119.17(12) . . ?
C81 C80 C84 118.71(12) . 2_665 ?
C79 C80 C84 109.18(12) . 2_665 ?
C80 C81 C99 120.51(12) . 2_665 ?
C80 C81 C76 119.86(12) . . ?
C99 C81 C76 107.90(11) 2_665 . ?
C80 C81 Mg1 148.78(10) . . ?
C99 C81 Mg1 74.64(8) 2_665 . ?
C76 C81 Mg1 73.84(8) . . ?
C83 C82 C73 120.06(13) . . ?
C83 C82 C87 119.82(12) . . ?
C73 C82 C87 108.24(12) . . ?
C83 C82 Mg2 69.80(8) . 2_665 ?
C73 C82 Mg2 77.02(8) . 2_665 ?
C87 C82 Mg2 160.20(9) . 2_665 ?
C82 C83 C84 121.03(12) . . ?
C82 C83 C94 119.85(13) . 2_665 ?
C84 C83 C94 108.19(12) . 2_665 ?
C82 C83 Mg2 77.01(8) . 2_665 ?
C84 C83 Mg2 154.21(9) . 2_665 ?
C94 C83 Mg2 71.95(8) 2_665 2_665 ?
C85 C84 C83 118.99(12) . . ?
C85 C84 C80 121.06(12) . 2_665 ?
C83 C84 C80 107.24(12) . 2_665 ?
C84 C85 C86 120.04(13) . . ?
C84 C85 C98 120.14(12) . . ?
C86 C85 C98 108.30(12) . . ?
C87 C86 C85 121.29(12) . . ?
C87 C86 C97 119.92(12) . 2_665 ?
C85 C86 C97 107.13(12) . 2_665 ?
C86 C87 C88 120.83(12) . . ?
C86 C87 C82 118.80(12) . . ?
C88 C87 C82 107.54(12) . . ?
C89 C88 C87 120.03(12) . . ?
C89 C88 C74 119.97(12) . . ?
C87 C88 C74 108.34(12) . . ?
C88 C89 C77 120.93(12) . . ?
C88 C89 C90 120.29(13) . . ?
C77 C89 C90 106.92(12) . . ?
C89 C90 C91 109.02(12) . . ?
C89 C90 C97 119.52(12) . 2_665 ?
C91 C90 C97 119.30(12) . 2_665 ?
C89 C90 Mg3 119.64(9) . . ?
C91 C90 Mg3 113.68(9) . . ?
C97 C90 Mg3 71.63(7) 2_665 . ?
C92 C91 C78 121.40(12) . . ?
C92 C91 C90 120.04(12) . . ?
C78 C91 C90 107.11(12) . . ?
C91 C92 C95 120.86(12) . 2_665 ?
C91 C92 C93 118.54(12) . . ?
C95 C92 C93 107.70(12) 2_665 . ?
C94 C93 C92 120.16(12) . . ?
C94 C93 C72 119.93(13) . 2_665 ?
C92 C93 C72 108.14(12) . 2_665 ?
C94 C93 Mg2 69.94(8) . . ?
C92 C93 Mg2 159.18(9) . . ?
C72 C93 Mg2 77.49(8) 2_665 . ?
C93 C94 C79 120.84(12) . . ?
C93 C94 C83 120.17(12) . 2_665 ?
C79 C94 C83 107.93(12) . 2_665 ?
C93 C94 Mg2 76.51(8) . . ?
C79 C94 Mg2 154.10(9) . . ?
C83 C94 Mg2 73.33(8) 2_665 . ?
C96 C95 C92 120.07(12) . 2_665 ?
C96 C95 C71 119.97(12) . . ?
C92 C95 C71 108.17(12) 2_665 . ?
C95 C96 C98 121.06(12) . 2_665 ?
C95 C96 C97 120.11(12) . . ?
C98 C96 C97 107.02(12) 2_665 . ?
C96 C97 C86 108.87(12) . 2_665 ?
C96 C97 C90 119.61(12) . 2_665 ?
C86 C97 C90 119.42(12) 2_665 2_665 ?
C96 C97 Mg3 113.86(9) . 2_665 ?
C86 C97 Mg3 120.15(9) 2_665 2_665 ?
C90 C97 Mg3 70.82(7) 2_665 2_665 ?
C99 C98 C96 118.77(12) . 2_665 ?
C99 C98 C85 119.29(12) . . ?
C96 C98 C85 108.67(12) 2_665 . ?
C98 C99 C70 120.81(12) . 2_665 ?
C98 C99 C81 120.26(12) . 2_665 ?
C70 C99 C81 108.13(11) 2_665 2_665 ?
C98 C99 Mg1 150.54(10) . 2_665 ?
C70 C99 Mg1 74.97(8) 2_665 2_665 ?
C81 C99 Mg1 70.22(7) 2_665 2_665 ?
C102 C101 C106 119.1(2) . . ?
C102 C101 H101 120.5 . . ?
C106 C101 H101 120.5 . . ?
C103 C102 C101 120.0(2) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 119.9(2) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 121.8(2) . . ?
C103 C104 H104 119.1 . . ?
C105 C104 H104 119.1 . . ?
C104 C105 C106 120.1(2) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 119.1(2) . . ?
C105 C106 H106 120.4 . . ?
C101 C106 H106 120.4 . . ?
C108 C107 C112 120.2(2) . . ?
C108 C107 H107 119.9 . . ?
C112 C107 H107 119.9 . . ?
C107 C108 C109 119.95(19) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C110 119.87(18) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C111 C110 C109 119.98(19) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 C110 119.79(18) . . ?
C112 C111 H111 120.1 . . ?
C110 C111 H111 120.1 . . ?
C111 C112 C107 120.26(18) . . ?
C111 C112 H112 119.9 . . ?
C107 C112 H112 119.9 . . ?
C118 C113 C114 119.89(19) . . ?
C118 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C115 C114 C113 120.33(18) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C116 C115 C114 119.60(18) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C117 119.8(2) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 H116 120.1 . . ?
C118 C117 C116 120.64(19) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C117 C118 C113 119.75(18) . . ?
C117 C118 H118 120.1 . . ?
C113 C118 H118 120.1 . . ?
C120 C119 C121 120.0(2) . 2_766 ?
C120 C119 H119 120.0 . . ?
C121 C119 H119 120.0 2_766 . ?
C121 C120 C119 120.3(2) . . ?
C121 C120 H120 119.9 . . ?
C119 C120 H120 119.9 . . ?
C120 C121 C119 119.7(2) . 2_766 ?
C120 C121 H121 120.1 . . ?
C119 C121 H121 120.1 2_766 . ?

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
C6 N1 C2 C3 -178.02(12) . . . . ?
Mg1 N1 C2 C3 0.31(19) . . . . ?
C6 N1 C2 C14 0.71(19) . . . . ?
Mg1 N1 C2 C14 179.04(9) . . . . ?
N1 C2 C3 C4 10.0(2) . . . . ?
C14 C2 C3 C4 -168.74(14) . . . . ?
C16 N5 C4 C3 169.16(12) . . . . ?
Mg1 N5 C4 C3 -5.99(18) . . . . ?
C16 N5 C4 C15 -8.13(18) . . . . ?
Mg1 N5 C4 C15 176.73(9) . . . . ?
C2 C3 C4 N5 -6.7(2) . . . . ?
C2 C3 C4 C15 170.61(14) . . . . ?
C2 N1 C6 C11 -92.47(16) . . . . ?
Mg1 N1 C6 C11 89.14(14) . . . . ?
C2 N1 C6 C7 93.17(16) . . . . ?
Mg1 N1 C6 C7 -85.23(14) . . . . ?
C11 C6 C7 C8 0.6(2) . . . . ?
N1 C6 C7 C8 174.88(13) . . . . ?
C11 C6 C7 C12 -176.97(14) . . . . ?
N1 C6 C7 C12 -2.7(2) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C12 C7 C8 C9 177.94(15) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C6 0.9(2) . . . . ?
C9 C10 C11 C13 -175.96(15) . . . . ?
C7 C6 C11 C10 -1.2(2) . . . . ?
N1 C6 C11 C10 -175.54(13) . . . . ?
C7 C6 C11 C13 175.66(13) . . . . ?
N1 C6 C11 C13 1.3(2) . . . . ?
C4 N5 C16 C17 -88.04(16) . . . . ?
Mg1 N5 C16 C17 87.20(14) . . . . ?
C4 N5 C16 C21 94.99(16) . . . . ?
Mg1 N5 C16 C21 -89.77(14) . . . . ?
C21 C16 C17 C18 -2.5(2) . . . . ?
N5 C16 C17 C18 -179.44(13) . . . . ?
C21 C16 C17 C22 176.63(14) . . . . ?
N5 C16 C17 C22 -0.3(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C22 C17 C18 C19 -178.97(16) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C16 -1.5(2) . . . . ?
C19 C20 C21 C23 177.74(15) . . . . ?
C17 C16 C21 C20 3.1(2) . . . . ?
N5 C16 C21 C20 -179.99(13) . . . . ?
C17 C16 C21 C23 -176.10(14) . . . . ?
N5 C16 C21 C23 0.8(2) . . . . ?
C29 N24 C25 C26 176.68(14) . . . . ?
Mg2 N24 C25 C26 -1.2(2) . . . . ?
C29 N24 C25 C37 -2.5(2) . . . . ?
Mg2 N24 C25 C37 179.61(11) . . . . ?
N24 C25 C26 C27 -1.6(3) . . . . ?
C37 C25 C26 C27 177.62(16) . . . . ?
C39 N28 C27 C26 -179.30(14) . . . . ?
Mg2 N28 C27 C26 -1.2(2) . . . . ?
C39 N28 C27 C38 0.2(2) . . . . ?
Mg2 N28 C27 C38 178.26(10) . . . . ?
C25 C26 C27 N28 3.0(3) . . . . ?
C25 C26 C27 C38 -176.50(16) . . . . ?
C25 N24 C29 C30 91.26(16) . . . . ?
Mg2 N24 C29 C30 -90.78(13) . . . . ?
C25 N24 C29 C34 -91.91(16) . . . . ?
Mg2 N24 C29 C34 86.05(14) . . . . ?
C34 C29 C30 C31 0.9(2) . . . . ?
N24 C29 C30 C31 177.63(12) . . . . ?
C34 C29 C30 C35 -177.22(13) . . . . ?
N24 C29 C30 C35 -0.5(2) . . . . ?
C29 C30 C31 C32 -0.7(2) . . . . ?
C35 C30 C31 C32 177.36(15) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C29 -0.1(2) . . . . ?
C32 C33 C34 C36 -178.28(14) . . . . ?
C30 C29 C34 C33 -0.5(2) . . . . ?
N24 C29 C34 C33 -177.24(13) . . . . ?
C30 C29 C34 C36 177.70(13) . . . . ?
N24 C29 C34 C36 0.9(2) . . . . ?
C27 N28 C39 C44 -92.55(16) . . . . ?
Mg2 N28 C39 C44 89.28(13) . . . . ?
C27 N28 C39 C40 90.88(16) . . . . ?
Mg2 N28 C39 C40 -87.28(14) . . . . ?
C44 C39 C40 C41 1.5(2) . . . . ?
N28 C39 C40 C41 177.99(12) . . . . ?
C44 C39 C40 C45 -176.70(13) . . . . ?
N28 C39 C40 C45 -0.20(19) . . . . ?
C39 C40 C41 C42 -1.7(2) . . . . ?
C45 C40 C41 C42 176.45(14) . . . . ?
C40 C41 C42 C43 1.0(2) . . . . ?
C41 C42 C43 C44 0.0(2) . . . . ?
C42 C43 C44 C39 -0.3(2) . . . . ?
C42 C43 C44 C46 -178.61(14) . . . . ?
C40 C39 C44 C43 -0.5(2) . . . . ?
N28 C39 C44 C43 -176.99(12) . . . . ?
C40 C39 C44 C46 177.84(13) . . . . ?
N28 C39 C44 C46 1.3(2) . . . . ?
C52 N47 C48 C49 179.92(13) . . . . ?
Mg3 N47 C48 C49 -0.4(2) . . . . ?
C52 N47 C48 C60 -1.0(2) . . . . ?
Mg3 N47 C48 C60 178.68(10) . . . . ?
N47 C48 C49 C50 3.8(3) . . . . ?
C60 C48 C49 C50 -175.35(15) . . . . ?
C62 N51 C50 C49 177.60(14) . . . . ?
Mg3 N51 C50 C49 -2.9(2) . . . . ?
C62 N51 C50 C61 -1.9(2) . . . . ?
Mg3 N51 C50 C61 177.65(11) . . . . ?
C48 C49 C50 N51 -1.8(3) . . . . ?
C48 C49 C50 C61 177.63(15) . . . . ?
C48 N47 C52 C53 -89.40(17) . . . . ?
Mg3 N47 C52 C53 90.94(14) . . . . ?
C48 N47 C52 C57 96.62(16) . . . . ?
Mg3 N47 C52 C57 -83.04(14) . . . . ?
C57 C52 C53 C54 -1.9(2) . . . . ?
N47 C52 C53 C54 -175.82(13) . . . . ?
C57 C52 C53 C58 176.07(14) . . . . ?
N47 C52 C53 C58 2.2(2) . . . . ?
C52 C53 C54 C55 0.6(2) . . . . ?
C58 C53 C54 C55 -177.40(15) . . . . ?
C53 C54 C55 C56 0.6(2) . . . . ?
C54 C55 C56 C57 -0.6(2) . . . . ?
C55 C56 C57 C52 -0.7(2) . . . . ?
C55 C56 C57 C59 176.96(15) . . . . ?
C53 C52 C57 C56 2.0(2) . . . . ?
N47 C52 C57 C56 175.88(13) . . . . ?
C53 C52 C57 C59 -175.66(14) . . . . ?
N47 C52 C57 C59 -1.8(2) . . . . ?
C50 N51 C62 C67 91.44(17) . . . . ?
Mg3 N51 C62 C67 -88.09(14) . . . . ?
C50 N51 C62 C63 -93.65(17) . . . . ?
Mg3 N51 C62 C63 86.83(14) . . . . ?
C67 C62 C63 C64 -0.6(2) . . . . ?
N51 C62 C63 C64 -175.49(14) . . . . ?
C67 C62 C63 C68 178.78(16) . . . . ?
N51 C62 C63 C68 3.9(2) . . . . ?
C62 C63 C64 C65 0.0(3) . . . . ?
C68 C63 C64 C65 -179.44(18) . . . . ?
C63 C64 C65 C66 0.0(3) . . . . ?
C64 C65 C66 C67 0.8(3) . . . . ?
C63 C62 C67 C66 1.3(2) . . . . ?
N51 C62 C67 C66 176.12(13) . . . . ?
C63 C62 C67 C69 -177.19(14) . . . . ?
N51 C62 C67 C69 -2.4(2) . . . . ?
C65 C66 C67 C62 -1.4(2) . . . . ?
C65 C66 C67 C69 177.11(16) . . . . ?
C99 C70 C71 C72 -137.16(13) 2_665 . . . ?
C75 C70 C71 C72 1.80(19) . . . . ?
Mg1 C70 C71 C72 115.6(2) . . . . ?
C99 C70 C71 C95 -1.37(19) 2_665 . . . ?
C75 C70 C71 C95 137.59(13) . . . . ?
Mg1 C70 C71 C95 -108.6(2) . . . . ?
C70 C71 C72 C73 -1.90(19) . . . . ?
C95 C71 C72 C73 -142.16(13) . . . . ?
C70 C71 C72 C93 141.34(12) . . . 2_665 ?
C95 C71 C72 C93 1.07(14) . . . 2_665 ?
C70 C71 C72 Mg2 -139.4(3) . . . 2_665 ?
C95 C71 C72 Mg2 80.4(3) . . . 2_665 ?
C71 C72 C73 C74 0.18(19) . . . . ?
C93 C72 C73 C74 -138.68(13) 2_665 . . . ?
Mg2 C72 C73 C74 166.26(12) 2_665 . . . ?
C71 C72 C73 C82 138.79(13) . . . . ?
C93 C72 C73 C82 -0.06(18) 2_665 . . . ?
Mg2 C72 C73 C82 -55.13(11) 2_665 . . . ?
C71 C72 C73 Mg2 -166.08(12) . . . 2_665 ?
C93 C72 C73 Mg2 55.07(10) 2_665 . . 2_665 ?
C72 C73 C74 C75 1.65(19) . . . . ?
C82 C73 C74 C75 -141.48(12) . . . . ?
Mg2 C73 C74 C75 137.5(3) 2_665 . . . ?
C72 C73 C74 C88 142.06(12) . . . . ?
C82 C73 C74 C88 -1.06(14) . . . . ?
Mg2 C73 C74 C88 -82.0(3) 2_665 . . . ?
C88 C74 C75 C70 -137.62(13) . . . . ?
C73 C74 C75 C70 -1.74(19) . . . . ?
C88 C74 C75 C76 1.33(19) . . . . ?
C73 C74 C75 C76 137.20(13) . . . . ?
C88 C74 C75 Mg1 106.7(2) . . . . ?
C73 C74 C75 Mg1 -117.4(2) . . . . ?
C71 C70 C75 C74 0.02(19) . . . . ?
C99 C70 C75 C74 143.24(12) 2_665 . . . ?
Mg1 C70 C75 C74 -154.52(12) . . . . ?
C71 C70 C75 C76 -143.12(12) . . . . ?
C99 C70 C75 C76 0.10(15) 2_665 . . . ?
Mg1 C70 C75 C76 62.33(9) . . . . ?
C71 C70 C75 Mg1 154.54(12) . . . . ?
C99 C70 C75 Mg1 -62.23(9) 2_665 . . . ?
C74 C75 C76 C77 0.27(19) . . . . ?
C70 C75 C76 C77 143.88(13) . . . . ?
Mg1 C75 C76 C77 -151.80(13) . . . . ?
C74 C75 C76 C81 -144.32(12) . . . . ?
C70 C75 C76 C81 -0.70(15) . . . . ?
Mg1 C75 C76 C81 63.61(9) . . . . ?
C74 C75 C76 Mg1 152.07(12) . . . . ?
C70 C75 C76 Mg1 -64.32(9) . . . . ?
C75 C76 C77 C89 -1.39(19) . . . . ?
C81 C76 C77 C89 138.74(13) . . . . ?
Mg1 C76 C77 C89 -116.18(19) . . . . ?
C75 C76 C77 C78 -138.77(13) . . . . ?
C81 C76 C77 C78 1.36(19) . . . . ?
Mg1 C76 C77 C78 106.4(2) . . . . ?
C76 C77 C78 C79 -1.39(19) . . . . ?
C89 C77 C78 C79 -142.67(12) . . . . ?
C76 C77 C78 C91 141.57(12) . . . . ?
C89 C77 C78 C91 0.29(15) . . . . ?
C91 C78 C79 C80 -138.16(13) . . . . ?
C77 C78 C79 C80 0.36(19) . . . . ?
C91 C78 C79 C94 -1.09(18) . . . . ?
C77 C78 C79 C94 137.42(13) . . . . ?
C78 C79 C80 C81 0.72(19) . . . . ?
C94 C79 C80 C81 -140.61(12) . . . . ?
C78 C79 C80 C84 141.69(12) . . . 2_665 ?
C94 C79 C80 C84 0.35(14) . . . 2_665 ?
C79 C80 C81 C99 137.81(13) . . . 2_665 ?
C84 C80 C81 C99 0.52(19) 2_665 . . 2_665 ?
C79 C80 C81 C76 -0.75(19) . . . . ?
C84 C80 C81 C76 -138.05(13) 2_665 . . . ?
C79 C80 C81 Mg1 -109.90(19) . . . . ?
C84 C80 C81 Mg1 112.80(18) 2_665 . . . ?
C77 C76 C81 C80 -0.30(19) . . . . ?
C75 C76 C81 C80 144.23(12) . . . . ?
Mg1 C76 C81 C80 -149.35(12) . . . . ?
C77 C76 C81 C99 -143.49(12) . . . 2_665 ?
C75 C76 C81 C99 1.04(15) . . . 2_665 ?
Mg1 C76 C81 C99 67.45(9) . . . 2_665 ?
C77 C76 C81 Mg1 149.06(12) . . . . ?
C75 C76 C81 Mg1 -66.41(9) . . . . ?
C72 C73 C82 C83 -0.46(18) . . . . ?
C74 C73 C82 C83 142.95(12) . . . . ?
Mg2 C73 C82 C83 -57.12(11) 2_665 . . . ?
C72 C73 C82 C87 -143.18(12) . . . . ?
C74 C73 C82 C87 0.24(14) . . . . ?
Mg2 C73 C82 C87 160.16(10) 2_665 . . . ?
C72 C73 C82 Mg2 56.65(11) . . . 2_665 ?
C74 C73 C82 Mg2 -159.93(10) . . . 2_665 ?
C73 C82 C83 C84 -139.32(13) . . . . ?
C87 C82 C83 C84 -0.86(19) . . . . ?
Mg2 C82 C83 C84 159.99(13) 2_665 . . . ?
C73 C82 C83 C94 0.62(18) . . . 2_665 ?
C87 C82 C83 C94 139.08(13) . . . 2_665 ?
Mg2 C82 C83 C94 -60.07(10) 2_665 . . 2_665 ?
C73 C82 C83 Mg2 60.69(11) . . . 2_665 ?
C87 C82 C83 Mg2 -160.85(12) . . . 2_665 ?
C82 C83 C84 C85 1.62(19) . . . . ?
C94 C83 C84 C85 -142.39(12) 2_665 . . . ?
Mg2 C83 C84 C85 131.6(2) 2_665 . . . ?
C82 C83 C84 C80 143.76(12) . . . 2_665 ?
C94 C83 C84 C80 -0.25(14) 2_665 . . 2_665 ?
Mg2 C83 C84 C80 -86.3(2) 2_665 . . 2_665 ?
C83 C84 C85 C86 -1.30(18) . . . . ?
C80 C84 C85 C86 -138.13(13) 2_665 . . . ?
C83 C84 C85 C98 137.74(13) . . . . ?
C80 C84 C85 C98 0.91(19) 2_665 . . . ?
C84 C85 C86 C87 0.23(19) . . . . ?
C98 C85 C86 C87 -143.10(12) . . . . ?
C84 C85 C86 C97 143.18(12) . . . 2_665 ?
C98 C85 C86 C97 -0.16(15) . . . 2_665 ?
C85 C86 C87 C88 137.32(13) . . . . ?
C97 C86 C87 C88 -1.05(19) 2_665 . . . ?
C85 C86 C87 C82 0.54(19) . . . . ?
C97 C86 C87 C82 -137.83(13) 2_665 . . . ?
C83 C82 C87 C86 -0.23(19) . . . . ?
C73 C82 C87 C86 142.60(12) . . . . ?
Mg2 C82 C87 C86 -114.9(3) 2_665 . . . ?
C83 C82 C87 C88 -142.15(12) . . . . ?
C73 C82 C87 C88 0.67(14) . . . . ?
Mg2 C82 C87 C88 103.2(3) 2_665 . . . ?
C86 C87 C88 C89 0.75(19) . . . . ?
C82 C87 C88 C89 141.74(12) . . . . ?
C86 C87 C88 C74 -142.33(12) . . . . ?
C82 C87 C88 C74 -1.33(14) . . . . ?
C75 C74 C88 C89 -1.80(19) . . . . ?
C73 C74 C88 C89 -141.61(12) . . . . ?
C75 C74 C88 C87 141.31(12) . . . . ?
C73 C74 C88 C87 1.49(14) . . . . ?
C87 C88 C89 C77 -138.16(13) . . . . ?
C74 C88 C89 C77 0.67(19) . . . . ?
C87 C88 C89 C90 -0.17(19) . . . . ?
C74 C88 C89 C90 138.67(13) . . . . ?
C76 C77 C89 C88 0.92(19) . . . . ?
C78 C77 C89 C88 142.14(13) . . . . ?
C76 C77 C89 C90 -141.92(12) . . . . ?
C78 C77 C89 C90 -0.70(14) . . . . ?
C88 C89 C90 C91 -142.28(12) . . . . ?
C77 C89 C90 C91 0.85(14) . . . . ?
C88 C89 C90 C97 -0.09(19) . . . 2_665 ?
C77 C89 C90 C97 143.04(12) . . . 2_665 ?
C88 C89 C90 Mg3 84.49(14) . . . . ?
C77 C89 C90 Mg3 -132.39(10) . . . . ?
C79 C78 C91 C92 -0.03(19) . . . . ?
C77 C78 C91 C92 -143.05(12) . . . . ?
C79 C78 C91 C90 143.25(12) . . . . ?
C77 C78 C91 C90 0.23(14) . . . . ?
C89 C90 C91 C92 143.21(12) . . . . ?
C97 C90 C91 C92 0.92(18) 2_665 . . . ?
Mg3 C90 C91 C92 -80.54(13) . . . . ?
C89 C90 C91 C78 -0.67(14) . . . . ?
C97 C90 C91 C78 -142.96(12) 2_665 . . . ?
Mg3 C90 C91 C78 135.58(9) . . . . ?
C78 C91 C92 C95 137.51(13) . . . 2_665 ?
C90 C91 C92 C95 -1.19(19) . . . 2_665 ?
C78 C91 C92 C93 0.78(18) . . . . ?
C90 C91 C92 C93 -137.92(13) . . . . ?
C91 C92 C93 C94 -0.39(18) . . . . ?
C95 C92 C93 C94 -142.25(12) 2_665 . . . ?
C91 C92 C93 C72 142.53(12) . . . 2_665 ?
C95 C92 C93 C72 0.67(14) 2_665 . . 2_665 ?
C91 C92 C93 Mg2 -114.7(3) . . . . ?
C95 C92 C93 Mg2 103.4(3) 2_665 . . . ?
C92 C93 C94 C79 -0.74(18) . . . . ?
C72 C93 C94 C79 -139.35(13) 2_665 . . . ?
Mg2 C93 C94 C79 159.09(12) . . . . ?
C92 C93 C94 C83 138.89(13) . . . 2_665 ?
C72 C93 C94 C83 0.28(18) 2_665 . . 2_665 ?
Mg2 C93 C94 C83 -61.28(10) . . . 2_665 ?
C92 C93 C94 Mg2 -159.83(12) . . . . ?
C72 C93 C94 Mg2 61.55(11) 2_665 . . . ?
C78 C79 C94 C93 1.48(18) . . . . ?
C80 C79 C94 C93 143.75(12) . . . . ?
C78 C79 C94 C83 -142.46(12) . . . 2_665 ?
C80 C79 C94 C83 -0.19(14) . . . 2_665 ?
C78 C79 C94 Mg2 128.9(2) . . . . ?
C80 C79 C94 Mg2 -88.8(2) . . . . ?
C70 C71 C95 C96 1.69(19) . . . . ?
C72 C71 C95 C96 141.45(12) . . . . ?
C70 C71 C95 C92 -141.26(12) . . . 2_665 ?
C72 C71 C95 C92 -1.50(14) . . . 2_665 ?
C92 C95 C96 C98 138.18(13) 2_665 . . 2_665 ?
C71 C95 C96 C98 -0.4(2) . . . 2_665 ?
C92 C95 C96 C97 0.08(19) 2_665 . . . ?
C71 C95 C96 C97 -138.50(13) . . . . ?
C95 C96 C97 C86 142.47(12) . . . 2_665 ?
C98 C96 C97 C86 -0.78(14) 2_665 . . 2_665 ?
C95 C96 C97 C90 0.17(19) . . . 2_665 ?
C98 C96 C97 C90 -143.08(12) 2_665 . . 2_665 ?
C95 C96 C97 Mg3 -80.51(13) . . . 2_665 ?
C98 C96 C97 Mg3 136.24(9) 2_665 . . 2_665 ?
C84 C85 C98 C99 -2.11(19) . . . . ?
C86 C85 C98 C99 141.18(12) . . . . ?
C84 C85 C98 C96 -142.65(13) . . . 2_665 ?
C86 C85 C98 C96 0.64(15) . . . 2_665 ?
C96 C98 C99 C70 -1.50(19) 2_665 . . 2_665 ?
C85 C98 C99 C70 -138.12(13) . . . 2_665 ?
C96 C98 C99 C81 138.61(13) 2_665 . . 2_665 ?
C85 C98 C99 C81 1.99(19) . . . 2_665 ?
C96 C98 C99 Mg1 -117.72(19) 2_665 . . 2_665 ?
C85 C98 C99 Mg1 105.7(2) . . . 2_665 ?
C106 C101 C102 C103 0.0(3) . . . . ?
C101 C102 C103 C104 0.5(3) . . . . ?
C102 C103 C104 C105 -0.7(3) . . . . ?
C103 C104 C105 C106 0.3(3) . . . . ?
C104 C105 C106 C101 0.2(3) . . . . ?
C102 C101 C106 C105 -0.4(3) . . . . ?
C112 C107 C108 C109 0.0(3) . . . . ?
C107 C108 C109 C110 0.1(3) . . . . ?
C108 C109 C110 C111 0.0(3) . . . . ?
C109 C110 C111 C112 -0.2(3) . . . . ?
C110 C111 C112 C107 0.3(3) . . . . ?
C108 C107 C112 C111 -0.2(3) . . . . ?
C118 C113 C114 C115 -0.2(3) . . . . ?
C113 C114 C115 C116 0.7(3) . . . . ?
C114 C115 C116 C117 -0.7(3) . . . . ?
C115 C116 C117 C118 0.4(3) . . . . ?
C116 C117 C118 C113 0.1(3) . . . . ?
C114 C113 C118 C117 -0.1(3) . . . . ?
C121 C119 C120 C121 0.4(3) 2_766 . . . ?
C119 C120 C121 C119 -0.4(3) . . . 2_766 ?


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


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

data_2c''
_database_code_depnum_ccdc_archive 'CCDC 1914898'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-02
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C198 H174 Mg6 N12'
_chemical_formula_moiety         'C198 H174 Mg6 N12'
_chemical_formula_weight         2867.46
_chemical_melting_point          ?
_chemical_absolute_configuration unk

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   18.2173(8)
_cell_length_b                   30.2552(11)
_cell_length_c                   33.8828(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.678(4)
_cell_angle_gamma                90.0000
_cell_volume                     18219.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16616
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      67.11
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6072.00
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  0.974

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            192610
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_theta_max         68.682
_diffrn_reflns_theta_min         2.486
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             63773
_reflns_number_gt                34281
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.937

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2648
_refine_ls_wR_factor_gt          0.2212
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         63773
_refine_ls_number_parameters     3985
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1535P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 10902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.42(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.82323(18) -0.02311(11) 0.88088(9) 0.0565(8) Uani 1 1 d . . . . .
Mg2 Mg 0.81204(18) 0.15804(11) 0.83774(10) 0.0551(8) Uani 1 1 d . . . . .
Mg3 Mg 1.17159(19) 0.23867(10) 0.87458(10) 0.0563(8) Uani 1 1 d . . . . .
Mg4 Mg 1.24727(19) 0.11273(13) 1.04244(8) 0.0619(9) Uani 1 1 d . . . . .
Mg5 Mg 1.1852(2) -0.08859(11) 0.93315(9) 0.0611(8) Uani 1 1 d . . . . .
Mg6 Mg 1.25233(18) 0.04212(12) 0.78144(8) 0.0575(8) Uani 1 1 d . . . . .
Mg7 Mg 1.16228(19) 0.17154(12) 0.38231(10) 0.0593(8) Uani 1 1 d . . . . .
Mg8 Mg 1.16776(18) -0.01056(11) 0.42043(10) 0.0549(8) Uani 1 1 d . . . . .
Mg9 Mg 0.8175(2) -0.08848(11) 0.39066(10) 0.0644(9) Uani 1 1 d . . . . .
Mg10 Mg 0.73465(18) 0.10883(12) 0.48482(9) 0.0571(8) Uani 1 1 d . . . . .
Mg11 Mg 0.79785(19) 0.24251(10) 0.33584(9) 0.0565(8) Uani 1 1 d . . . . .
Mg12 Mg 0.73655(18) 0.04665(11) 0.22047(8) 0.0563(8) Uani 1 1 d . . . . .
N1 N 0.7891(5) -0.0504(3) 0.9274(2) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.7341(4) -0.0406(3) 0.8380(2) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.7210(4) 0.1727(3) 0.8588(2) 0.057(2) Uani 1 1 d . . . . .
N4 N 0.7733(5) 0.1819(3) 0.7823(2) 0.060(2) Uani 1 1 d . . . . .
N5 N 1.1564(5) 0.2960(3) 0.9017(2) 0.0559(19) Uani 1 1 d . . . . .
N6 N 1.2329(4) 0.2657(2) 0.8387(2) 0.0494(18) Uani 1 1 d . . . . .
N7 N 1.2183(5) 0.1199(3) 1.0952(2) 0.072(3) Uani 1 1 d . . . . .
N8 N 1.3560(5) 0.1289(3) 1.0636(2) 0.061(2) Uani 1 1 d . . . . .
N9 N 1.1751(5) -0.1461(3) 0.9035(2) 0.066(2) Uani 1 1 d . . . . .
N10 N 1.2522(5) -0.1131(3) 0.9836(2) 0.062(2) Uani 1 1 d . . . . .
N11 N 1.2249(5) 0.0346(3) 0.7219(2) 0.063(2) Uani 1 1 d . . . . .
N12 N 1.3623(5) 0.0312(3) 0.7852(2) 0.061(2) Uani 1 1 d . . . . .
N13 N 1.2503(5) 0.1892(3) 0.4263(2) 0.064(2) Uani 1 1 d . . . . .
N14 N 1.2000(5) 0.2006(3) 0.3365(3) 0.063(2) Uani 1 1 d . . . . .
N15 N 1.2071(5) -0.0394(3) 0.4742(2) 0.066(2) Uani 1 1 d . . . . .
N16 N 1.2557(5) -0.0263(3) 0.3955(2) 0.063(2) Uani 1 1 d . . . . .
N17 N 0.7558(5) -0.1161(3) 0.4265(2) 0.062(2) Uani 1 1 d . . . . .
N18 N 0.8346(6) -0.1447(3) 0.3625(2) 0.077(3) Uani 1 1 d . . . . .
N19 N 0.6262(5) 0.1202(3) 0.4822(2) 0.061(2) Uani 1 1 d . . . . .
N20 N 0.7636(5) 0.1163(3) 0.5450(2) 0.059(2) Uani 1 1 d . . . . .
N21 N 0.7358(5) 0.2683(3) 0.2855(2) 0.0546(19) Uani 1 1 d . . . . .
N22 N 0.8097(5) 0.2994(3) 0.3671(2) 0.0569(19) Uani 1 1 d . . . . .
N23 N 0.7658(5) 0.0421(3) 0.1670(2) 0.064(2) Uani 1 1 d . . . . .
N24 N 0.6292(5) 0.0314(3) 0.1979(2) 0.061(2) Uani 1 1 d . . . . .
C1 C 0.7009(7) -0.0938(5) 0.9595(4) 0.086(4) Uani 1 1 d . . . . .
H1A H 0.708740 -0.072515 0.981859 0.103 Uiso 1 1 calc R U . . .
H1B H 0.733550 -0.119521 0.967477 0.103 Uiso 1 1 calc R U . . .
H1C H 0.648193 -0.103359 0.953184 0.103 Uiso 1 1 calc R U . . .
C2 C 0.7203(7) -0.0717(4) 0.9215(4) 0.074(3) Uani 1 1 d . . . . .
C3 C 0.6697(6) -0.0750(4) 0.8856(3) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.622909 -0.088191 0.886859 0.086 Uiso 1 1 calc R U . . .
C4 C 0.6766(6) -0.0618(4) 0.8470(3) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.6099(7) -0.0735(5) 0.8125(4) 0.089(4) Uani 1 1 d . . . . .
H5A H 0.627956 -0.090413 0.791782 0.107 Uiso 1 1 calc R U . . .
H5B H 0.585531 -0.046343 0.800451 0.107 Uiso 1 1 calc R U . . .
H5C H 0.573677 -0.091364 0.823053 0.107 Uiso 1 1 calc R U . . .
C6 C 0.8373(6) -0.0536(4) 0.9663(3) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.8370(6) -0.0195(3) 0.9945(3) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.8879(6) -0.0209(4) 1.0315(3) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.888665 0.002464 1.050391 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9384(6) -0.0563(4) 1.0416(3) 0.069(3) Uani 1 1 d . . . . .
C10 C 0.9373(6) -0.0893(4) 1.0136(3) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.971846 -0.113131 1.020139 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8866(6) -0.0892(4) 0.9753(3) 0.061(3) Uani 1 1 d . . . . .
C12 C 0.7839(6) 0.0191(4) 0.9852(3) 0.071(3) Uani 1 1 d . . . . .
H12A H 0.732213 0.008864 0.983337 0.086 Uiso 1 1 calc R U . . .
H12B H 0.788041 0.032387 0.959395 0.086 Uiso 1 1 calc R U . . .
H12C H 0.796848 0.041148 1.006784 0.086 Uiso 1 1 calc R U . . .
C13 C 0.9930(7) -0.0576(5) 1.0830(4) 0.087(4) Uani 1 1 d . . . . .
H13A H 1.044099 -0.051146 1.079691 0.104 Uiso 1 1 calc R U . . .
H13B H 0.991910 -0.086960 1.094951 0.104 Uiso 1 1 calc R U . . .
H13C H 0.978082 -0.035362 1.100763 0.104 Uiso 1 1 calc R U . . .
C14 C 0.8915(7) -0.1230(4) 0.9451(3) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.909318 -0.109488 0.922670 0.093 Uiso 1 1 calc R U . . .
H14B H 0.841750 -0.136071 0.934975 0.093 Uiso 1 1 calc R U . . .
H14C H 0.926862 -0.146095 0.957567 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7318(6) -0.0353(4) 0.7947(3) 0.068(3) Uani 1 1 d . . . . .
C16 C 0.7037(6) 0.0063(4) 0.7775(3) 0.069(3) Uani 1 1 d . . . . .
C17 C 0.6960(7) 0.0125(5) 0.7352(4) 0.084(4) Uani 1 1 d . . . . .
H17 H 0.674487 0.038919 0.722527 0.101 Uiso 1 1 calc R U . . .
C18 C 0.7199(7) -0.0201(6) 0.7130(4) 0.088(4) Uani 1 1 d . . . . .
C19 C 0.7512(8) -0.0598(5) 0.7308(4) 0.099(4) Uani 1 1 d . . . . .
H19 H 0.766855 -0.082241 0.714858 0.118 Uiso 1 1 calc R U . . .
C20 C 0.7590(7) -0.0660(5) 0.7739(4) 0.086(4) Uani 1 1 d . . . . .
C21 C 0.6818(7) 0.0420(4) 0.8017(4) 0.085(4) Uani 1 1 d . . . . .
H21A H 0.638096 0.032742 0.812119 0.102 Uiso 1 1 calc R U . . .
H21B H 0.668737 0.068370 0.784745 0.102 Uiso 1 1 calc R U . . .
H21C H 0.723727 0.048919 0.824357 0.102 Uiso 1 1 calc R U . . .
C22 C 0.7081(8) -0.0154(6) 0.6668(4) 0.111(5) Uani 1 1 d . . . . .
H22A H 0.755184 -0.022323 0.658610 0.134 Uiso 1 1 calc R U . . .
H22B H 0.693030 0.014990 0.658877 0.134 Uiso 1 1 calc R U . . .
H22C H 0.668689 -0.035859 0.653522 0.134 Uiso 1 1 calc R U . . .
C23 C 0.7937(10) -0.1092(5) 0.7942(5) 0.120(6) Uani 1 1 d . . . . .
H23A H 0.757752 -0.123534 0.807771 0.144 Uiso 1 1 calc R U . . .
H23B H 0.839987 -0.102324 0.814103 0.144 Uiso 1 1 calc R U . . .
H23C H 0.805261 -0.129082 0.773562 0.144 Uiso 1 1 calc R U . . .
C31 C 0.5898(7) 0.1963(5) 0.8518(4) 0.091(4) Uani 1 1 d . . . . .
H31A H 0.597543 0.223410 0.868055 0.109 Uiso 1 1 calc R U . . .
H31B H 0.580355 0.171576 0.868728 0.109 Uiso 1 1 calc R U . . .
H31C H 0.546394 0.200127 0.829175 0.109 Uiso 1 1 calc R U . . .
C32 C 0.6582(6) 0.1869(4) 0.8359(3) 0.069(3) Uani 1 1 d . . . . .
C33 C 0.6490(6) 0.1961(4) 0.7937(3) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.599471 0.204235 0.780166 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7021(6) 0.1949(4) 0.7691(3) 0.069(3) Uani 1 1 d . . . . .
C35 C 0.6755(7) 0.2127(6) 0.7257(3) 0.105(5) Uani 1 1 d . . . . .
H35A H 0.682022 0.189686 0.706321 0.126 Uiso 1 1 calc R U . . .
H35B H 0.705325 0.238688 0.721987 0.126 Uiso 1 1 calc R U . . .
H35C H 0.622249 0.220850 0.721025 0.126 Uiso 1 1 calc R U . . .
C36 C 0.7220(5) 0.1700(4) 0.9019(3) 0.059(2) Uani 1 1 d . . . . .
C37 C 0.7445(6) 0.2074(4) 0.9260(3) 0.071(3) Uani 1 1 d . . . . .
C38 C 0.7413(7) 0.2052(5) 0.9662(3) 0.082(3) Uani 1 1 d . . . . .
H38 H 0.756851 0.230539 0.982435 0.098 Uiso 1 1 calc R U . . .
C39 C 0.7177(7) 0.1695(5) 0.9844(3) 0.078(3) Uani 1 1 d . . . . .
C40 C 0.7000(7) 0.1312(4) 0.9606(3) 0.076(3) Uani 1 1 d . . . . .
H40 H 0.686874 0.104822 0.972638 0.091 Uiso 1 1 calc R U . . .
C41 C 0.7015(6) 0.1315(4) 0.9186(4) 0.073(3) Uani 1 1 d . . . . .
C42 C 0.7703(8) 0.2478(5) 0.9081(4) 0.093(4) Uani 1 1 d . . . . .
H42A H 0.820741 0.242791 0.903164 0.112 Uiso 1 1 calc R U . . .
H42B H 0.771936 0.272697 0.926771 0.112 Uiso 1 1 calc R U . . .
H42C H 0.735389 0.254656 0.882411 0.112 Uiso 1 1 calc R U . . .
C43 C 0.7072(9) 0.1693(5) 1.0276(4) 0.102(4) Uani 1 1 d . . . . .
H43A H 0.669645 0.191470 1.030577 0.122 Uiso 1 1 calc R U . . .
H43B H 0.755192 0.176149 1.046153 0.122 Uiso 1 1 calc R U . . .
H43C H 0.690049 0.139966 1.034073 0.122 Uiso 1 1 calc R U . . .
C44 C 0.6809(8) 0.0919(4) 0.8941(4) 0.092(4) Uani 1 1 d . . . . .
H44A H 0.725405 0.080165 0.885914 0.110 Uiso 1 1 calc R U . . .
H44B H 0.642293 0.099331 0.870000 0.110 Uiso 1 1 calc R U . . .
H44C H 0.661097 0.069581 0.910005 0.110 Uiso 1 1 calc R U . . .
C45 C 0.8226(6) 0.1889(3) 0.7554(3) 0.058(2) Uani 1 1 d . . . . .
C46 C 0.8638(6) 0.2271(3) 0.7570(3) 0.059(2) Uani 1 1 d . . . . .
C47 C 0.9117(6) 0.2343(4) 0.7306(3) 0.063(3) Uani 1 1 d . . . . .
H47 H 0.937661 0.261622 0.731325 0.076 Uiso 1 1 calc R U . . .
C48 C 0.9216(6) 0.2017(4) 0.7030(3) 0.065(3) Uani 1 1 d . . . . .
C49 C 0.8824(6) 0.1620(4) 0.7023(3) 0.061(3) Uani 1 1 d . . . . .
H49 H 0.889419 0.139557 0.683884 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8335(5) 0.1542(3) 0.7278(3) 0.055(2) Uani 1 1 d . . . . .
C51 C 0.8528(7) 0.2638(4) 0.7859(4) 0.080(3) Uani 1 1 d . . . . .
H51A H 0.849782 0.251016 0.812053 0.096 Uiso 1 1 calc R U . . .
H51B H 0.806140 0.279799 0.774558 0.096 Uiso 1 1 calc R U . . .
H51C H 0.895436 0.284315 0.789633 0.096 Uiso 1 1 calc R U . . .
C52 C 0.9727(7) 0.2100(5) 0.6743(4) 0.089(4) Uani 1 1 d . . . . .
H52A H 0.957516 0.191116 0.650407 0.106 Uiso 1 1 calc R U . . .
H52B H 1.024698 0.203249 0.687856 0.106 Uiso 1 1 calc R U . . .
H52C H 0.968974 0.241103 0.665986 0.106 Uiso 1 1 calc R U . . .
C53 C 0.7887(7) 0.1120(4) 0.7249(3) 0.077(3) Uani 1 1 d . . . . .
H53A H 0.804174 0.095206 0.750063 0.092 Uiso 1 1 calc R U . . .
H53B H 0.797741 0.094223 0.702201 0.092 Uiso 1 1 calc R U . . .
H53C H 0.735009 0.119048 0.720423 0.092 Uiso 1 1 calc R U . . .
C61 C 1.1785(7) 0.3752(3) 0.9202(4) 0.074(3) Uani 1 1 d . . . . .
H61A H 1.169996 0.366325 0.946677 0.089 Uiso 1 1 calc R U . . .
H61B H 1.134970 0.391876 0.905494 0.089 Uiso 1 1 calc R U . . .
H61C H 1.223626 0.393766 0.924039 0.089 Uiso 1 1 calc R U . . .
C62 C 1.1895(6) 0.3340(3) 0.8960(3) 0.062(3) Uani 1 1 d . . . . .
C63 C 1.2373(6) 0.3383(3) 0.8692(3) 0.067(3) Uani 1 1 d . . . . .
H63 H 1.261672 0.366142 0.869620 0.080 Uiso 1 1 calc R U . . .
C64 C 1.2544(6) 0.3075(3) 0.8419(3) 0.059(2) Uani 1 1 d . . . . .
C65 C 1.3015(7) 0.3248(3) 0.8130(3) 0.069(3) Uani 1 1 d . . . . .
H65A H 1.277997 0.315978 0.785240 0.083 Uiso 1 1 calc R U . . .
H65B H 1.352322 0.312251 0.820463 0.083 Uiso 1 1 calc R U . . .
H65C H 1.304499 0.357068 0.814660 0.083 Uiso 1 1 calc R U . . .
C66 C 1.1034(6) 0.2961(3) 0.9280(3) 0.056(2) Uani 1 1 d . . . . .
C67 C 1.1241(7) 0.2836(3) 0.9683(3) 0.065(3) Uani 1 1 d . . . . .
C68 C 1.0672(7) 0.2775(3) 0.9891(3) 0.068(3) Uani 1 1 d . . . . .
H68 H 1.081183 0.268926 1.016672 0.081 Uiso 1 1 calc R U . . .
C69 C 0.9933(7) 0.2830(3) 0.9726(3) 0.067(3) Uani 1 1 d . . . . .
C70 C 0.9738(6) 0.2957(3) 0.9338(3) 0.061(3) Uani 1 1 d . . . . .
H70 H 0.921818 0.299498 0.921957 0.074 Uiso 1 1 calc R U . . .
C71 C 1.0243(6) 0.3034(3) 0.9104(3) 0.058(2) Uani 1 1 d . . . . .
C72 C 1.2073(7) 0.2767(4) 0.9866(3) 0.077(3) Uani 1 1 d . . . . .
H72A H 1.236856 0.298736 0.975699 0.093 Uiso 1 1 calc R U . . .
H72B H 1.222227 0.246975 0.979950 0.093 Uiso 1 1 calc R U . . .
H72C H 1.216423 0.279904 1.016103 0.093 Uiso 1 1 calc R U . . .
C73 C 0.9363(7) 0.2714(4) 0.9974(4) 0.086(4) Uani 1 1 d . . . . .
H73A H 0.906264 0.246044 0.985093 0.103 Uiso 1 1 calc R U . . .
H73B H 0.903087 0.296743 0.998082 0.103 Uiso 1 1 calc R U . . .
H73C H 0.962486 0.263847 1.025020 0.103 Uiso 1 1 calc R U . . .
C74 C 1.0020(6) 0.3168(4) 0.8657(3) 0.072(3) Uani 1 1 d . . . . .
H74A H 0.950370 0.328086 0.859620 0.087 Uiso 1 1 calc R U . . .
H74B H 1.005301 0.290986 0.848692 0.087 Uiso 1 1 calc R U . . .
H74C H 1.036274 0.339853 0.860273 0.087 Uiso 1 1 calc R U . . .
C75 C 1.2553(6) 0.2389(3) 0.8080(3) 0.057(2) Uani 1 1 d . . . . .
C76 C 1.3234(7) 0.2185(3) 0.8153(3) 0.066(3) Uani 1 1 d . . . . .
C77 C 1.3427(8) 0.1939(4) 0.7836(4) 0.083(4) Uani 1 1 d . . . . .
H77 H 1.391394 0.180983 0.788242 0.100 Uiso 1 1 calc R U . . .
C78 C 1.2966(10) 0.1878(4) 0.7472(4) 0.090(4) Uani 1 1 d . . . . .
C79 C 1.2263(9) 0.2065(4) 0.7416(3) 0.083(4) Uani 1 1 d . . . . .
H79 H 1.191453 0.201967 0.716564 0.099 Uiso 1 1 calc R U . . .
C80 C 1.2043(6) 0.2321(3) 0.7714(3) 0.060(3) Uani 1 1 d . . . . .
C81 C 1.3748(7) 0.2220(4) 0.8555(4) 0.086(4) Uani 1 1 d . . . . .
H81A H 1.351358 0.208415 0.875870 0.103 Uiso 1 1 calc R U . . .
H81B H 1.385050 0.253273 0.862124 0.103 Uiso 1 1 calc R U . . .
H81C H 1.422096 0.206804 0.855030 0.103 Uiso 1 1 calc R U . . .
C82 C 1.3239(12) 0.1619(5) 0.7159(5) 0.142(8) Uani 1 1 d . . . . .
H82A H 1.336432 0.131822 0.725847 0.171 Uiso 1 1 calc R U . . .
H82B H 1.368751 0.176123 0.710204 0.171 Uiso 1 1 calc R U . . .
H82C H 1.284388 0.160739 0.691092 0.171 Uiso 1 1 calc R U . . .
C83 C 1.1260(7) 0.2529(4) 0.7632(3) 0.073(3) Uani 1 1 d . . . . .
H83A H 1.125943 0.277960 0.781497 0.088 Uiso 1 1 calc R U . . .
H83B H 1.089272 0.230850 0.767618 0.088 Uiso 1 1 calc R U . . .
H83C H 1.112586 0.263251 0.735097 0.088 Uiso 1 1 calc R U . . .
C91 C 1.2393(8) 0.1267(5) 1.1691(3) 0.090(4) Uani 1 1 d . . . . .
H91A H 1.199996 0.104593 1.168959 0.108 Uiso 1 1 calc R U . . .
H91B H 1.218927 0.156302 1.171717 0.108 Uiso 1 1 calc R U . . .
H91C H 1.281600 0.121166 1.191986 0.108 Uiso 1 1 calc R U . . .
C92 C 1.2665(7) 0.1238(4) 1.1297(3) 0.068(3) Uani 1 1 d . . . . .
C93 C 1.3450(6) 0.1249(4) 1.1341(3) 0.069(3) Uani 1 1 d . . . . .
H93 H 1.373817 0.120944 1.160890 0.083 Uiso 1 1 calc R U . . .
C94 C 1.3858(6) 0.1309(4) 1.1047(3) 0.064(3) Uani 1 1 d . . . . .
C95 C 1.4694(6) 0.1398(4) 1.1174(3) 0.076(3) Uani 1 1 d . . . . .
H95A H 1.478008 0.171699 1.120375 0.092 Uiso 1 1 calc R U . . .
H95B H 1.494519 0.128337 1.096699 0.092 Uiso 1 1 calc R U . . .
H95C H 1.489761 0.125084 1.143214 0.092 Uiso 1 1 calc R U . . .
C96 C 1.1371(8) 0.1264(6) 1.0933(3) 0.080(4) Uani 1 1 d . . . . .
C97 C 1.0919(9) 0.0881(8) 1.0924(3) 0.115(6) Uani 1 1 d . . . . .
C98 C 1.0099(12) 0.1004(9) 1.0837(4) 0.144(10) Uani 1 1 d . . . . .
H98 H 0.974306 0.077373 1.083213 0.172 Uiso 1 1 calc R U . . .
C99 C 0.9833(14) 0.1424(11) 1.0765(5) 0.150(10) Uani 1 1 d . . . . .
C100 C 1.0305(9) 0.1710(8) 1.0780(4) 0.115(6) Uani 1 1 d . . . . .
H100 H 1.012124 0.200286 1.072821 0.138 Uiso 1 1 calc R U . . .
C101 C 1.1083(8) 0.1662(7) 1.0864(3) 0.090(4) Uani 1 1 d . . . . .
C102 C 1.1241(13) 0.0427(7) 1.1001(5) 0.145(9) Uani 1 1 d . . . . .
H10A H 1.165112 0.043042 1.124227 0.174 Uiso 1 1 calc R U . . .
H10B H 1.143575 0.032963 1.076717 0.174 Uiso 1 1 calc R U . . .
H10C H 1.084769 0.022257 1.104244 0.174 Uiso 1 1 calc R U . . .
C103 C 0.8981(9) 0.1421(12) 1.0638(5) 0.242(18) Uani 1 1 d . . . . .
H10D H 0.882817 0.130576 1.036140 0.291 Uiso 1 1 calc R U . . .
H10E H 0.879010 0.172282 1.064673 0.291 Uiso 1 1 calc R U . . .
H10F H 0.877489 0.123255 1.082205 0.291 Uiso 1 1 calc R U . . .
C104 C 1.1565(9) 0.2067(7) 1.0860(5) 0.127(6) Uani 1 1 d . . . . .
H10G H 1.160362 0.213112 1.058207 0.153 Uiso 1 1 calc R U . . .
H10H H 1.206858 0.201283 1.102737 0.153 Uiso 1 1 calc R U . . .
H10I H 1.133635 0.231905 1.096918 0.153 Uiso 1 1 calc R U . . .
C105 C 1.3990(5) 0.1448(4) 1.0366(3) 0.061(3) Uani 1 1 d . . . . .
C106 C 1.4351(6) 0.1152(5) 1.0156(3) 0.073(3) Uani 1 1 d . . . . .
C107 C 1.4760(7) 0.1323(6) 0.9871(4) 0.085(4) Uani 1 1 d . . . . .
H107 H 1.502724 0.112916 0.973250 0.102 Uiso 1 1 calc R U . . .
C108 C 1.4762(6) 0.1769(7) 0.9803(3) 0.092(4) Uani 1 1 d . . . . .
C109 C 1.4376(7) 0.2051(5) 0.9986(4) 0.089(4) Uani 1 1 d . . . . .
H109 H 1.436016 0.235604 0.991721 0.107 Uiso 1 1 calc R U . . .
C110 C 1.3981(6) 0.1895(5) 1.0292(3) 0.075(3) Uani 1 1 d . . . . .
C111 C 1.4362(8) 0.0675(4) 1.0238(4) 0.089(4) Uani 1 1 d . . . . .
H11A H 1.390288 0.053883 1.007828 0.107 Uiso 1 1 calc R U . . .
H11B H 1.438660 0.062516 1.052620 0.107 Uiso 1 1 calc R U . . .
H11C H 1.480237 0.054143 1.016304 0.107 Uiso 1 1 calc R U . . .
C112 C 1.5203(9) 0.1963(8) 0.9491(5) 0.152(9) Uani 1 1 d . . . . .
H11D H 1.571538 0.204176 0.963226 0.183 Uiso 1 1 calc R U . . .
H11E H 1.494402 0.222706 0.936239 0.183 Uiso 1 1 calc R U . . .
H11F H 1.522579 0.174073 0.928316 0.183 Uiso 1 1 calc R U . . .
C113 C 1.3599(8) 0.2214(4) 1.0506(4) 0.090(4) Uani 1 1 d . . . . .
H11G H 1.382515 0.220345 1.079674 0.108 Uiso 1 1 calc R U . . .
H11H H 1.306388 0.213929 1.046127 0.108 Uiso 1 1 calc R U . . .
H11I H 1.365438 0.251236 1.040380 0.108 Uiso 1 1 calc R U . . .
C121 C 1.2069(8) -0.2228(4) 0.8919(4) 0.086(4) Uani 1 1 d . . . . .
H12D H 1.189838 -0.214876 0.863339 0.104 Uiso 1 1 calc R U . . .
H12E H 1.171623 -0.244010 0.899435 0.104 Uiso 1 1 calc R U . . .
H12F H 1.257039 -0.236136 0.896326 0.104 Uiso 1 1 calc R U . . .
C122 C 1.2099(7) -0.1844(4) 0.9160(3) 0.077(3) Uani 1 1 d . . . . .
C123 C 1.2603(7) -0.1865(4) 0.9565(3) 0.075(3) Uani 1 1 d . . . . .
H123 H 1.285845 -0.213834 0.962882 0.091 Uiso 1 1 calc R U . . .
C124 C 1.2766(7) -0.1541(3) 0.9875(4) 0.072(3) Uani 1 1 d . . . . .
C125 C 1.3274(8) -0.1697(4) 1.0265(4) 0.093(4) Uani 1 1 d . . . . .
H12G H 1.300114 -0.168472 1.048370 0.111 Uiso 1 1 calc R U . . .
H12H H 1.371878 -0.150628 1.033175 0.111 Uiso 1 1 calc R U . . .
H12I H 1.343224 -0.200226 1.023200 0.111 Uiso 1 1 calc R U . . .
C126 C 1.1236(8) -0.1474(4) 0.8632(3) 0.069(3) Uani 1 1 d . . . . .
C127 C 1.1489(10) -0.1322(4) 0.8304(3) 0.084(4) Uani 1 1 d . . . . .
C128 C 1.0951(10) -0.1284(4) 0.7926(3) 0.090(5) Uani 1 1 d . . . . .
H128 H 1.110745 -0.117872 0.769293 0.108 Uiso 1 1 calc R U . . .
C129 C 1.0203(10) -0.1400(4) 0.7898(4) 0.083(4) Uani 1 1 d . . . . .
C130 C 0.9985(10) -0.1551(4) 0.8241(4) 0.097(5) Uani 1 1 d . . . . .
H130 H 0.947263 -0.162465 0.822577 0.117 Uiso 1 1 calc R U . . .
C131 C 1.0498(7) -0.1598(3) 0.8604(3) 0.065(3) Uani 1 1 d . . . . .
C132 C 1.2309(10) -0.1209(5) 0.8333(4) 0.104(5) Uani 1 1 d . . . . .
H13D H 1.262188 -0.146588 0.843429 0.125 Uiso 1 1 calc R U . . .
H13E H 1.245136 -0.095988 0.851876 0.125 Uiso 1 1 calc R U . . .
H13F H 1.238498 -0.112836 0.806456 0.125 Uiso 1 1 calc R U . . .
C133 C 0.9683(11) -0.1315(5) 0.7498(4) 0.130(7) Uani 1 1 d . . . . .
H13G H 0.995149 -0.136413 0.728109 0.156 Uiso 1 1 calc R U . . .
H13H H 0.950409 -0.100918 0.748820 0.156 Uiso 1 1 calc R U . . .
H13I H 0.925313 -0.151713 0.746368 0.156 Uiso 1 1 calc R U . . .
C134 C 1.0228(8) -0.1766(5) 0.8966(4) 0.096(4) Uani 1 1 d . . . . .
H13J H 1.039732 -0.156540 0.919484 0.115 Uiso 1 1 calc R U . . .
H13K H 1.043444 -0.206168 0.903699 0.115 Uiso 1 1 calc R U . . .
H13L H 0.967734 -0.178018 0.890091 0.115 Uiso 1 1 calc R U . . .
C135 C 1.2692(6) -0.0853(4) 1.0183(3) 0.063(3) Uani 1 1 d . . . . .
C136 C 1.3319(6) -0.0595(4) 1.0259(3) 0.064(3) Uani 1 1 d . . . . .
C137 C 1.3472(7) -0.0335(4) 1.0599(4) 0.080(3) Uani 1 1 d . . . . .
H137 H 1.391637 -0.016034 1.065068 0.096 Uiso 1 1 calc R U . . .
C138 C 1.3006(8) -0.0317(4) 1.0866(4) 0.089(4) Uani 1 1 d . . . . .
C139 C 1.2352(7) -0.0567(5) 1.0793(3) 0.089(4) Uani 1 1 d . . . . .
H139 H 1.202077 -0.055981 1.097420 0.107 Uiso 1 1 calc R U . . .
C140 C 1.2195(6) -0.0832(4) 1.0444(3) 0.070(3) Uani 1 1 d . . . . .
C141 C 1.3842(7) -0.0576(5) 0.9964(4) 0.087(4) Uani 1 1 d . . . . .
H14D H 1.358208 -0.043249 0.971317 0.104 Uiso 1 1 calc R U . . .
H14E H 1.398550 -0.087700 0.990484 0.104 Uiso 1 1 calc R U . . .
H14F H 1.429378 -0.040706 1.008560 0.104 Uiso 1 1 calc R U . . .
C142 C 1.3189(9) -0.0040(6) 1.1259(5) 0.133(7) Uani 1 1 d . . . . .
H14G H 1.343238 -0.022810 1.148565 0.159 Uiso 1 1 calc R U . . .
H14H H 1.272322 0.008247 1.131365 0.159 Uiso 1 1 calc R U . . .
H14I H 1.352921 0.020250 1.122752 0.159 Uiso 1 1 calc R U . . .
C143 C 1.1474(8) -0.1101(5) 1.0360(4) 0.094(4) Uani 1 1 d . . . . .
H14J H 1.114023 -0.099468 1.011034 0.113 Uiso 1 1 calc R U . . .
H14K H 1.122194 -0.106912 1.058563 0.113 Uiso 1 1 calc R U . . .
H14L H 1.159310 -0.141318 1.032811 0.113 Uiso 1 1 calc R U . . .
C151 C 1.2447(8) 0.0281(5) 0.6521(3) 0.094(4) Uani 1 1 d . . . . .
H15A H 1.216882 0.054830 0.641561 0.113 Uiso 1 1 calc R U . . .
H15B H 1.211407 0.002361 0.646156 0.113 Uiso 1 1 calc R U . . .
H15C H 1.287458 0.024278 0.639118 0.113 Uiso 1 1 calc R U . . .
C152 C 1.2735(6) 0.0323(4) 0.6976(3) 0.071(3) Uani 1 1 d . . . . .
C153 C 1.3503(7) 0.0337(4) 0.7120(3) 0.082(4) Uani 1 1 d . . . . .
H153 H 1.379197 0.036625 0.691974 0.098 Uiso 1 1 calc R U . . .
C154 C 1.3917(7) 0.0315(4) 0.7518(3) 0.074(3) Uani 1 1 d . . . . .
C155 C 1.4782(7) 0.0260(5) 0.7590(4) 0.096(4) Uani 1 1 d . . . . .
H15D H 1.493277 -0.001708 0.773585 0.115 Uiso 1 1 calc R U . . .
H15E H 1.503000 0.050876 0.775107 0.115 Uiso 1 1 calc R U . . .
H15F H 1.493140 0.025268 0.732941 0.115 Uiso 1 1 calc R U . . .
C156 C 1.1450(7) 0.0245(5) 0.7048(3) 0.073(3) Uani 1 1 d . . . . .
C157 C 1.0942(8) 0.0604(6) 0.6945(3) 0.093(5) Uani 1 1 d . . . . .
C158 C 1.0168(10) 0.0471(10) 0.6838(4) 0.134(9) Uani 1 1 d . . . . .
H158 H 0.981095 0.069666 0.674178 0.161 Uiso 1 1 calc R U . . .
C159 C 0.9899(12) 0.0066(10) 0.6860(5) 0.136(9) Uani 1 1 d . . . . .
C160 C 1.0439(9) -0.0255(7) 0.6947(3) 0.112(6) Uani 1 1 d . . . . .
H160 H 1.027323 -0.055319 0.693987 0.135 Uiso 1 1 calc R U . . .
C161 C 1.1190(8) -0.0182(5) 0.7041(3) 0.080(4) Uani 1 1 d . . . . .
C162 C 1.1231(9) 0.1071(5) 0.6961(4) 0.108(5) Uani 1 1 d . . . . .
H16A H 1.167690 0.108276 0.684438 0.130 Uiso 1 1 calc R U . . .
H16B H 1.136373 0.117031 0.724329 0.130 Uiso 1 1 calc R U . . .
H16C H 1.083928 0.126432 0.680677 0.130 Uiso 1 1 calc R U . . .
C163 C 0.9100(10) 0.0027(11) 0.6795(5) 0.221(16) Uani 1 1 d . . . . .
H16D H 0.892108 -0.019184 0.658260 0.265 Uiso 1 1 calc R U . . .
H16E H 0.886724 0.031394 0.671158 0.265 Uiso 1 1 calc R U . . .
H16F H 0.896383 -0.006757 0.704619 0.265 Uiso 1 1 calc R U . . .
C164 C 1.1753(8) -0.0549(5) 0.7165(4) 0.094(4) Uani 1 1 d . . . . .
H16G H 1.151643 -0.083338 0.707514 0.113 Uiso 1 1 calc R U . . .
H16H H 1.192593 -0.055037 0.745973 0.113 Uiso 1 1 calc R U . . .
H16I H 1.218380 -0.050212 0.703969 0.113 Uiso 1 1 calc R U . . .
C165 C 1.4108(6) 0.0213(3) 0.8238(3) 0.056(2) Uani 1 1 d . . . . .
C166 C 1.4409(6) 0.0546(4) 0.8503(3) 0.067(3) Uani 1 1 d . . . . .
C167 C 1.4806(6) 0.0436(4) 0.8887(3) 0.070(3) Uani 1 1 d . . . . .
H167 H 1.501502 0.066604 0.906737 0.084 Uiso 1 1 calc R U . . .
C168 C 1.4907(6) 0.0009(5) 0.9015(3) 0.082(4) Uani 1 1 d . . . . .
C169 C 1.4593(7) -0.0329(4) 0.8745(3) 0.076(3) Uani 1 1 d . . . . .
H169 H 1.464768 -0.062839 0.883051 0.091 Uiso 1 1 calc R U . . .
C170 C 1.4205(6) -0.0230(4) 0.8356(3) 0.062(3) Uani 1 1 d . . . . .
C171 C 1.4321(7) 0.1028(4) 0.8383(4) 0.083(3) Uani 1 1 d . . . . .
H17A H 1.381661 0.107751 0.821457 0.099 Uiso 1 1 calc R U . . .
H17B H 1.469918 0.110774 0.822912 0.099 Uiso 1 1 calc R U . . .
H17C H 1.438947 0.121215 0.862616 0.099 Uiso 1 1 calc R U . . .
C172 C 1.5386(8) -0.0104(7) 0.9445(4) 0.123(6) Uani 1 1 d . . . . .
H17D H 1.508006 -0.027551 0.959447 0.147 Uiso 1 1 calc R U . . .
H17E H 1.555005 0.017088 0.959142 0.147 Uiso 1 1 calc R U . . .
H17F H 1.582691 -0.027686 0.941878 0.147 Uiso 1 1 calc R U . . .
C173 C 1.3896(8) -0.0597(4) 0.8061(4) 0.091(4) Uani 1 1 d . . . . .
H17G H 1.334863 -0.061460 0.802958 0.110 Uiso 1 1 calc R U . . .
H17H H 1.412420 -0.087887 0.816458 0.110 Uiso 1 1 calc R U . . .
H17I H 1.401371 -0.053439 0.779784 0.110 Uiso 1 1 calc R U . . .
C181 C 0.8865(4) 0.0466(3) 0.8731(2) 0.0424(19) Uani 1 1 d . . . . .
C182 C 0.9142(5) 0.0329(3) 0.9149(3) 0.049(2) Uani 1 1 d . . . . .
C183 C 0.9553(5) -0.0071(3) 0.9145(2) 0.047(2) Uani 1 1 d . . . . .
C184 C 0.9559(5) -0.0189(3) 0.8738(2) 0.044(2) Uani 1 1 d . . . . .
C185 C 0.9142(5) 0.0153(3) 0.8472(2) 0.046(2) Uani 1 1 d . . . . .
C186 C 0.8825(5) 0.0925(3) 0.8630(3) 0.0453(19) Uani 1 1 d . . . . .
C187 C 0.9076(5) 0.1246(3) 0.8951(3) 0.048(2) Uani 1 1 d . . . . .
C188 C 0.9322(5) 0.1115(3) 0.9365(2) 0.046(2) Uani 1 1 d . . . . .
C189 C 0.9339(5) 0.0657(3) 0.9458(2) 0.047(2) Uani 1 1 d . . . . .
C190 C 1.0010(5) 0.0575(3) 0.9772(2) 0.046(2) Uani 1 1 d . . . . .
C191 C 1.0410(5) 0.0173(3) 0.9775(2) 0.049(2) Uani 1 1 d . . . . .
C192 C 1.0189(5) -0.0144(3) 0.9465(2) 0.047(2) Uani 1 1 d . . . . .
C193 C 1.0851(5) -0.0332(3) 0.9362(3) 0.050(2) Uani 1 1 d . . . . .
C194 C 1.0866(5) -0.0429(3) 0.8952(3) 0.050(2) Uani 1 1 d . . . . .
C195 C 1.0199(6) -0.0368(3) 0.8632(2) 0.052(2) Uani 1 1 d . . . . .
C196 C 1.0462(5) -0.0210(3) 0.8284(2) 0.048(2) Uani 1 1 d . . . . .
C197 C 1.0050(5) 0.0112(3) 0.8028(2) 0.047(2) Uani 1 1 d . . . . .
C198 C 0.9380(5) 0.0299(3) 0.8124(2) 0.045(2) Uani 1 1 d . . . . .
C199 C 0.9347(5) 0.0753(3) 0.8025(2) 0.044(2) Uani 1 1 d . . . . .
C200 C 0.9096(5) 0.1074(3) 0.8282(2) 0.046(2) Uani 1 1 d . . . . .
C201 C 0.9451(5) 0.1606(3) 0.8791(2) 0.047(2) Uani 1 1 d . . . . .
C202 C 1.0075(5) 0.1816(3) 0.9042(3) 0.046(2) Uani 1 1 d . . . . .
C203 C 1.0330(5) 0.1669(3) 0.9455(2) 0.048(2) Uani 1 1 d . . . . .
C204 C 0.9948(5) 0.1324(3) 0.9609(2) 0.048(2) Uani 1 1 d . . . . .
C205 C 1.0371(5) 0.0987(3) 0.9869(2) 0.047(2) Uani 1 1 d . . . . .
C206 C 1.1179(5) 0.1001(3) 0.9962(2) 0.047(2) Uani 1 1 d . . . . .
C207 C 1.1601(5) 0.0602(3) 0.9968(2) 0.044(2) Uani 1 1 d . . . . .
C208 C 1.1227(5) 0.0186(3) 0.9871(2) 0.045(2) Uani 1 1 d . . . . .
C209 C 1.1491(5) -0.0122(3) 0.9609(2) 0.046(2) Uani 1 1 d . . . . .
C210 C 1.2151(5) -0.0010(3) 0.9459(2) 0.048(2) Uani 1 1 d . . . . .
C211 C 1.2140(5) -0.0122(3) 0.9040(2) 0.043(2) Uani 1 1 d . . . . .
C212 C 1.1519(5) -0.0326(3) 0.8798(2) 0.045(2) Uani 1 1 d . . . . .
C213 C 1.1272(5) -0.0199(3) 0.8374(3) 0.049(2) Uani 1 1 d . . . . .
C214 C 1.1653(5) 0.0141(3) 0.8224(2) 0.045(2) Uani 1 1 d . . . . .
C215 C 1.1223(5) 0.0488(3) 0.7973(2) 0.049(2) Uani 1 1 d . . . . .
C216 C 1.0431(5) 0.0461(3) 0.7870(2) 0.046(2) Uani 1 1 d . . . . .
C217 C 1.0012(5) 0.0875(3) 0.7869(2) 0.0431(19) Uani 1 1 d . . . . .
C218 C 1.0391(5) 0.1281(3) 0.7966(2) 0.044(2) Uani 1 1 d . . . . .
C219 C 1.0114(5) 0.1593(3) 0.8214(2) 0.0450(19) Uani 1 1 d . . . . .
C220 C 0.9463(5) 0.1489(3) 0.8377(3) 0.048(2) Uani 1 1 d . . . . .
C221 C 1.0754(5) 0.1795(3) 0.8476(3) 0.048(2) Uani 1 1 d . . . . .
C222 C 1.0737(5) 0.1907(3) 0.8885(3) 0.047(2) Uani 1 1 d . . . . .
C223 C 1.1395(5) 0.1833(3) 0.9197(2) 0.044(2) Uani 1 1 d . . . . .
C224 C 1.1135(5) 0.1685(3) 0.9558(2) 0.0428(19) Uani 1 1 d . . . . .
C225 C 1.1562(5) 0.1350(3) 0.9801(2) 0.049(2) Uani 1 1 d . . . . .
C226 C 1.2233(5) 0.1167(3) 0.9707(2) 0.0445(19) Uani 1 1 d . . . . .
C227 C 1.2264(5) 0.0710(3) 0.9809(2) 0.048(2) Uani 1 1 d . . . . .
C228 C 1.2541(5) 0.0391(3) 0.9561(2) 0.0437(19) Uani 1 1 d . . . . .
C229 C 1.2782(5) 0.0543(3) 0.9204(2) 0.045(2) Uani 1 1 d . . . . .
C230 C 1.2562(5) 0.0215(3) 0.8895(3) 0.051(2) Uani 1 1 d . . . . .
C231 C 1.2295(5) 0.0360(3) 0.8486(2) 0.0435(19) Uani 1 1 d . . . . .
C232 C 1.2278(5) 0.0816(3) 0.8389(2) 0.046(2) Uani 1 1 d . . . . .
C233 C 1.1605(4) 0.0902(3) 0.8068(2) 0.0400(18) Uani 1 1 d . . . . .
C234 C 1.1193(5) 0.1291(3) 0.8058(2) 0.044(2) Uani 1 1 d . . . . .
C235 C 1.1430(5) 0.1611(3) 0.8381(2) 0.0440(19) Uani 1 1 d . . . . .
C236 C 1.2071(5) 0.1538(3) 0.8686(3) 0.046(2) Uani 1 1 d . . . . .
C237 C 1.2057(5) 0.1649(3) 0.9104(2) 0.049(2) Uani 1 1 d . . . . .
C238 C 1.2483(5) 0.1320(3) 0.9362(2) 0.047(2) Uani 1 1 d . . . . .
C239 C 1.2759(5) 0.1004(3) 0.9112(2) 0.046(2) Uani 1 1 d . . . . .
C240 C 1.2503(5) 0.1144(3) 0.8698(2) 0.045(2) Uani 1 1 d . . . . .
C241 C 1.3768(7) 0.2209(4) 0.4515(4) 0.086(4) Uani 1 1 d . . . . .
H24A H 1.418913 0.231768 0.440498 0.103 Uiso 1 1 calc R U . . .
H24B H 1.392501 0.194457 0.467859 0.103 Uiso 1 1 calc R U . . .
H24C H 1.361559 0.243898 0.468492 0.103 Uiso 1 1 calc R U . . .
C242 C 1.3119(6) 0.2098(4) 0.4175(4) 0.070(3) Uani 1 1 d . . . . .
C243 C 1.3175(7) 0.2222(4) 0.3790(4) 0.080(3) Uani 1 1 d . . . . .
H243 H 1.364576 0.234996 0.377789 0.096 Uiso 1 1 calc R U . . .
C244 C 1.2666(6) 0.2195(4) 0.3411(4) 0.067(3) Uani 1 1 d . . . . .
C245 C 1.2899(7) 0.2420(5) 0.3069(4) 0.096(4) Uani 1 1 d . . . . .
H24D H 1.259239 0.268600 0.299434 0.115 Uiso 1 1 calc R U . . .
H24E H 1.282795 0.221958 0.283679 0.115 Uiso 1 1 calc R U . . .
H24F H 1.343062 0.250372 0.315034 0.115 Uiso 1 1 calc R U . . .
C246 C 1.2508(6) 0.1806(4) 0.4683(3) 0.069(3) Uani 1 1 d . . . . .
C247 C 1.2820(6) 0.1427(4) 0.4877(4) 0.071(3) Uani 1 1 d . . . . .
C248 C 1.2874(7) 0.1385(4) 0.5291(4) 0.084(4) Uani 1 1 d . . . . .
H248 H 1.311077 0.113042 0.542657 0.101 Uiso 1 1 calc R U . . .
C249 C 1.2597(7) 0.1701(5) 0.5511(4) 0.085(4) Uani 1 1 d . . . . .
C250 C 1.2249(7) 0.2074(5) 0.5299(4) 0.092(4) Uani 1 1 d . . . . .
H250 H 1.203521 0.229265 0.544107 0.111 Uiso 1 1 calc R U . . .
C251 C 1.2213(6) 0.2129(4) 0.4886(4) 0.070(3) Uani 1 1 d . . . . .
C252 C 1.3075(9) 0.1054(4) 0.4631(4) 0.100(4) Uani 1 1 d . . . . .
H25A H 1.324932 0.118048 0.440182 0.120 Uiso 1 1 calc R U . . .
H25B H 1.265149 0.085423 0.453096 0.120 Uiso 1 1 calc R U . . .
H25C H 1.348617 0.088908 0.480386 0.120 Uiso 1 1 calc R U . . .
C253 C 1.2703(9) 0.1646(7) 0.5963(4) 0.128(6) Uani 1 1 d . . . . .
H25D H 1.324047 0.165389 0.608978 0.154 Uiso 1 1 calc R U . . .
H25E H 1.249132 0.136130 0.602153 0.154 Uiso 1 1 calc R U . . .
H25F H 1.244426 0.188583 0.607168 0.154 Uiso 1 1 calc R U . . .
C254 C 1.1829(9) 0.2531(5) 0.4681(4) 0.111(5) Uani 1 1 d . . . . .
H25G H 1.132012 0.245318 0.453402 0.133 Uiso 1 1 calc R U . . .
H25H H 1.211612 0.264618 0.448997 0.133 Uiso 1 1 calc R U . . .
H25I H 1.180015 0.275750 0.488365 0.133 Uiso 1 1 calc R U . . .
C255 C 1.1506(5) 0.2027(3) 0.2970(3) 0.055(2) Uani 1 1 d . . . . .
C256 C 1.1523(6) 0.1688(3) 0.2682(3) 0.062(3) Uani 1 1 d . . . . .
C257 C 1.1054(7) 0.1738(4) 0.2303(3) 0.067(3) Uani 1 1 d . . . . .
H257 H 1.106228 0.151688 0.210421 0.080 Uiso 1 1 calc R U . . .
C258 C 1.0575(6) 0.2094(4) 0.2201(3) 0.068(3) Uani 1 1 d . . . . .
C259 C 1.0567(6) 0.2409(4) 0.2492(3) 0.065(3) Uani 1 1 d . . . . .
H259 H 1.024553 0.265759 0.242481 0.078 Uiso 1 1 calc R U . . .
C260 C 1.0998(6) 0.2379(3) 0.2873(3) 0.060(3) Uani 1 1 d . . . . .
C261 C 1.2037(6) 0.1301(4) 0.2775(4) 0.075(3) Uani 1 1 d . . . . .
H26A H 1.220724 0.121468 0.253068 0.090 Uiso 1 1 calc R U . . .
H26B H 1.176900 0.105381 0.286575 0.090 Uiso 1 1 calc R U . . .
H26C H 1.247294 0.138066 0.298828 0.090 Uiso 1 1 calc R U . . .
C262 C 1.0100(8) 0.2136(5) 0.1778(4) 0.092(4) Uani 1 1 d . . . . .
H26D H 0.957501 0.206820 0.178046 0.111 Uiso 1 1 calc R U . . .
H26E H 1.028130 0.192802 0.159893 0.111 Uiso 1 1 calc R U . . .
H26F H 1.013523 0.243812 0.168038 0.111 Uiso 1 1 calc R U . . .
C263 C 1.0957(8) 0.2724(4) 0.3183(4) 0.083(4) Uani 1 1 d . . . . .
H26G H 1.055643 0.293490 0.307175 0.099 Uiso 1 1 calc R U . . .
H26H H 1.143921 0.288035 0.325519 0.099 Uiso 1 1 calc R U . . .
H26I H 1.084897 0.258342 0.342413 0.099 Uiso 1 1 calc R U . . .
C271 C 1.2978(9) -0.0808(6) 0.5246(4) 0.123(6) Uani 1 1 d . . . . .
H27A H 1.259182 -0.101311 0.529673 0.148 Uiso 1 1 calc R U . . .
H27B H 1.305806 -0.057433 0.545052 0.148 Uiso 1 1 calc R U . . .
H27C H 1.344916 -0.096943 0.525892 0.148 Uiso 1 1 calc R U . . .
C272 C 1.2721(8) -0.0606(5) 0.4830(4) 0.094(4) Uani 1 1 d . . . . .
C273 C 1.3241(8) -0.0617(5) 0.4576(4) 0.099(5) Uani 1 1 d . . . . .
H273 H 1.372446 -0.072901 0.469759 0.119 Uiso 1 1 calc R U . . .
C274 C 1.3148(7) -0.0486(5) 0.4172(4) 0.087(4) Uani 1 1 d . . . . .
C275 C 1.3789(7) -0.0593(7) 0.3969(4) 0.123(7) Uani 1 1 d . . . . .
H27D H 1.387162 -0.034240 0.379989 0.148 Uiso 1 1 calc R U . . .
H27E H 1.366207 -0.085613 0.379895 0.148 Uiso 1 1 calc R U . . .
H27F H 1.424824 -0.064851 0.417499 0.148 Uiso 1 1 calc R U . . .
C276 C 1.1602(5) -0.0421(3) 0.5037(3) 0.055(2) Uani 1 1 d . . . . .
C277 C 1.1121(6) -0.0784(3) 0.5019(3) 0.058(2) Uani 1 1 d . . . . .
C278 C 1.0673(7) -0.0812(4) 0.5292(3) 0.067(3) Uani 1 1 d . . . . .
H278 H 1.034680 -0.105894 0.527942 0.081 Uiso 1 1 calc R U . . .
C279 C 1.0673(6) -0.0496(4) 0.5586(3) 0.058(2) Uani 1 1 d . . . . .
C280 C 1.1130(6) -0.0123(4) 0.5587(3) 0.062(3) Uani 1 1 d . . . . .
H280 H 1.112068 0.010487 0.577909 0.075 Uiso 1 1 calc R U . . .
C281 C 1.1605(6) -0.0077(4) 0.5311(3) 0.062(3) Uani 1 1 d . . . . .
C282 C 1.1061(8) -0.1117(4) 0.4691(3) 0.084(4) Uani 1 1 d . . . . .
H28A H 1.068364 -0.133882 0.471742 0.100 Uiso 1 1 calc R U . . .
H28B H 1.154970 -0.126088 0.471073 0.100 Uiso 1 1 calc R U . . .
H28C H 1.091077 -0.096971 0.442759 0.100 Uiso 1 1 calc R U . . .
C283 C 1.0167(8) -0.0534(5) 0.5884(4) 0.085(4) Uani 1 1 d . . . . .
H28D H 0.964115 -0.050100 0.574070 0.102 Uiso 1 1 calc R U . . .
H28E H 1.029545 -0.030060 0.608859 0.102 Uiso 1 1 calc R U . . .
H28F H 1.023853 -0.082334 0.601623 0.102 Uiso 1 1 calc R U . . .
C284 C 1.2094(7) 0.0313(4) 0.5333(3) 0.079(3) Uani 1 1 d . . . . .
H28G H 1.182228 0.054917 0.516257 0.095 Uiso 1 1 calc R U . . .
H28H H 1.254597 0.023472 0.523607 0.095 Uiso 1 1 calc R U . . .
H28I H 1.223895 0.041615 0.561324 0.095 Uiso 1 1 calc R U . . .
C285 C 1.2567(6) -0.0173(4) 0.3535(3) 0.070(3) Uani 1 1 d . . . . .
C286 C 1.2229(7) -0.0453(4) 0.3241(3) 0.079(3) Uani 1 1 d . . . . .
C287 C 1.2310(8) -0.0351(7) 0.2841(4) 0.111(5) Uani 1 1 d . . . . .
H287 H 1.207684 -0.053903 0.262502 0.134 Uiso 1 1 calc R U . . .
C288 C 1.2698(8) -0.0004(6) 0.2757(4) 0.095(5) Uani 1 1 d . . . . .
C289 C 1.2991(9) 0.0281(6) 0.3052(5) 0.102(5) Uani 1 1 d . . . . .
H289 H 1.326342 0.053150 0.299356 0.123 Uiso 1 1 calc R U . . .
C290 C 1.2898(7) 0.0210(4) 0.3443(4) 0.079(3) Uani 1 1 d . . . . .
C291 C 1.1824(12) -0.0858(7) 0.3348(5) 0.147(8) Uani 1 1 d . . . . .
H29A H 1.141714 -0.076540 0.347682 0.176 Uiso 1 1 calc R U . . .
H29B H 1.217968 -0.104440 0.353480 0.176 Uiso 1 1 calc R U . . .
H29C H 1.161299 -0.102474 0.310131 0.176 Uiso 1 1 calc R U . . .
C292 C 1.2788(9) 0.0066(7) 0.2314(4) 0.132(7) Uani 1 1 d . . . . .
H29D H 1.332338 0.006650 0.230867 0.158 Uiso 1 1 calc R U . . .
H29E H 1.256221 0.034895 0.221181 0.158 Uiso 1 1 calc R U . . .
H29F H 1.253396 -0.017463 0.214306 0.158 Uiso 1 1 calc R U . . .
C293 C 1.3206(10) 0.0560(6) 0.3780(6) 0.135(6) Uani 1 1 d . . . . .
H29G H 1.342289 0.040728 0.403400 0.162 Uiso 1 1 calc R U . . .
H29H H 1.279405 0.075114 0.381838 0.162 Uiso 1 1 calc R U . . .
H29I H 1.359533 0.073899 0.369774 0.162 Uiso 1 1 calc R U . . .
C301 C 0.6914(8) -0.1776(4) 0.4522(4) 0.093(4) Uani 1 1 d . . . . .
H30A H 0.686871 -0.209714 0.449144 0.111 Uiso 1 1 calc R U . . .
H30B H 0.641244 -0.164141 0.445158 0.111 Uiso 1 1 calc R U . . .
H30C H 0.715013 -0.170370 0.480368 0.111 Uiso 1 1 calc R U . . .
C302 C 0.7385(7) -0.1600(4) 0.4250(3) 0.072(3) Uani 1 1 d . . . . .
C303 C 0.7592(8) -0.1891(3) 0.3980(3) 0.086(4) Uani 1 1 d . . . . .
H303 H 0.741135 -0.218377 0.399357 0.103 Uiso 1 1 calc R U . . .
C304 C 0.8022(9) -0.1828(4) 0.3687(4) 0.088(4) Uani 1 1 d . . . . .
C305 C 0.8115(10) -0.2225(4) 0.3447(4) 0.109(6) Uani 1 1 d . . . . .
H30D H 0.865201 -0.229125 0.348001 0.131 Uiso 1 1 calc R U . . .
H30E H 0.789361 -0.216935 0.316036 0.131 Uiso 1 1 calc R U . . .
H30F H 0.786151 -0.247716 0.354030 0.131 Uiso 1 1 calc R U . . .
C306 C 0.7336(6) -0.0889(3) 0.4563(3) 0.060(2) Uani 1 1 d . . . . .
C307 C 0.6593(7) -0.0706(4) 0.4472(4) 0.076(3) Uani 1 1 d . . . . .
C308 C 0.6396(9) -0.0440(5) 0.4785(6) 0.108(6) Uani 1 1 d . . . . .
H308 H 0.592179 -0.029459 0.473050 0.130 Uiso 1 1 calc R U . . .
C309 C 0.6863(11) -0.0386(5) 0.5161(5) 0.103(5) Uani 1 1 d . . . . .
C310 C 0.7555(9) -0.0565(4) 0.5222(4) 0.088(4) Uani 1 1 d . . . . .
H310 H 0.789110 -0.051458 0.547500 0.106 Uiso 1 1 calc R U . . .
C311 C 0.7813(7) -0.0822(4) 0.4934(3) 0.070(3) Uani 1 1 d . . . . .
C312 C 0.6104(7) -0.0770(6) 0.4053(5) 0.111(5) Uani 1 1 d . . . . .
H31D H 0.590352 -0.107167 0.402752 0.133 Uiso 1 1 calc R U . . .
H31E H 0.640598 -0.072170 0.385025 0.133 Uiso 1 1 calc R U . . .
H31F H 0.568731 -0.055827 0.400973 0.133 Uiso 1 1 calc R U . . .
C313 C 0.6625(13) -0.0092(5) 0.5468(6) 0.156(9) Uani 1 1 d . . . . .
H31G H 0.688556 0.019254 0.547880 0.188 Uiso 1 1 calc R U . . .
H31H H 0.675247 -0.023312 0.573465 0.188 Uiso 1 1 calc R U . . .
H31I H 0.607989 -0.004352 0.539080 0.188 Uiso 1 1 calc R U . . .
C314 C 0.8597(7) -0.1000(5) 0.5031(4) 0.085(4) Uani 1 1 d . . . . .
H31J H 0.889251 -0.085653 0.485777 0.102 Uiso 1 1 calc R U . . .
H31K H 0.858427 -0.131961 0.498250 0.102 Uiso 1 1 calc R U . . .
H31L H 0.882751 -0.094078 0.531514 0.102 Uiso 1 1 calc R U . . .
C315 C 0.8756(8) -0.1438(4) 0.3314(3) 0.069(3) Uani 1 1 d . . . . .
C316 C 0.8408(8) -0.1289(3) 0.2926(3) 0.071(3) Uani 1 1 d . . . . .
C317 C 0.8849(12) -0.1258(4) 0.2639(4) 0.102(5) Uani 1 1 d . . . . .
H317 H 0.861934 -0.116228 0.237388 0.122 Uiso 1 1 calc R U . . .
C318 C 0.9604(11) -0.1359(3) 0.2724(4) 0.089(5) Uani 1 1 d . . . . .
C319 C 0.9924(9) -0.1492(3) 0.3118(4) 0.088(4) Uani 1 1 d . . . . .
H319 H 1.044756 -0.155485 0.318878 0.106 Uiso 1 1 calc R U . . .
C320 C 0.9492(8) -0.1534(3) 0.3415(3) 0.068(3) Uani 1 1 d . . . . .
C321 C 0.7620(10) -0.1174(5) 0.2823(4) 0.110(5) Uani 1 1 d . . . . .
H32A H 0.748902 -0.106850 0.254231 0.132 Uiso 1 1 calc R U . . .
H32B H 0.752086 -0.093952 0.300382 0.132 Uiso 1 1 calc R U . . .
H32C H 0.731655 -0.143412 0.285107 0.132 Uiso 1 1 calc R U . . .
C322 C 1.0042(11) -0.1317(5) 0.2405(5) 0.133(7) Uani 1 1 d . . . . .
H32D H 1.057757 -0.128826 0.253103 0.160 Uiso 1 1 calc R U . . .
H32E H 0.987309 -0.105438 0.224075 0.160 Uiso 1 1 calc R U . . .
H32F H 0.996273 -0.158027 0.223247 0.160 Uiso 1 1 calc R U . . .
C323 C 0.9923(10) -0.1693(5) 0.3826(4) 0.111(5) Uani 1 1 d . . . . .
H32G H 0.989811 -0.201631 0.383747 0.134 Uiso 1 1 calc R U . . .
H32H H 0.969994 -0.156543 0.403811 0.134 Uiso 1 1 calc R U . . .
H32I H 1.044999 -0.160025 0.386714 0.134 Uiso 1 1 calc R U . . .
C331 C 0.5113(6) 0.1265(5) 0.5101(4) 0.089(4) Uani 1 1 d . . . . .
H33A H 0.485288 0.110299 0.485964 0.107 Uiso 1 1 calc R U . . .
H33B H 0.497337 0.157760 0.507256 0.107 Uiso 1 1 calc R U . . .
H33C H 0.496732 0.114242 0.534031 0.107 Uiso 1 1 calc R U . . .
C332 C 0.5957(6) 0.1219(4) 0.5146(3) 0.068(3) Uani 1 1 d . . . . .
C333 C 0.6369(6) 0.1181(4) 0.5538(3) 0.073(3) Uani 1 1 d . . . . .
H333 H 0.607678 0.114679 0.573581 0.088 Uiso 1 1 calc R U . . .
C334 C 0.7163(7) 0.1185(4) 0.5695(3) 0.067(3) Uani 1 1 d . . . . .
C335 C 0.7452(7) 0.1227(5) 0.6140(3) 0.091(4) Uani 1 1 d . . . . .
H33D H 0.736665 0.152875 0.622451 0.109 Uiso 1 1 calc R U . . .
H33E H 0.799210 0.116220 0.620710 0.109 Uiso 1 1 calc R U . . .
H33F H 0.718712 0.101753 0.627973 0.109 Uiso 1 1 calc R U . . .
C336 C 0.5778(5) 0.1317(4) 0.4431(3) 0.064(3) Uani 1 1 d . . . . .
C337 C 0.5489(6) 0.0966(4) 0.4182(3) 0.071(3) Uani 1 1 d . . . . .
C338 C 0.5076(6) 0.1070(5) 0.3780(4) 0.082(3) Uani 1 1 d . . . . .
H338 H 0.487218 0.083859 0.359982 0.098 Uiso 1 1 calc R U . . .
C339 C 0.4975(6) 0.1497(5) 0.3656(3) 0.075(3) Uani 1 1 d . . . . .
C340 C 0.5283(6) 0.1825(4) 0.3913(4) 0.074(3) Uani 1 1 d . . . . .
H340 H 0.522822 0.212161 0.381793 0.089 Uiso 1 1 calc R U . . .
C341 C 0.5672(7) 0.1750(4) 0.4305(4) 0.071(3) Uani 1 1 d . . . . .
C342 C 0.5578(7) 0.0485(4) 0.4311(4) 0.088(4) Uani 1 1 d . . . . .
H34A H 0.531381 0.029673 0.408974 0.106 Uiso 1 1 calc R U . . .
H34B H 0.536309 0.044045 0.454936 0.106 Uiso 1 1 calc R U . . .
H34C H 0.611290 0.040738 0.437800 0.106 Uiso 1 1 calc R U . . .
C343 C 0.4535(8) 0.1609(5) 0.3235(4) 0.093(4) Uani 1 1 d . . . . .
H34D H 0.468309 0.190300 0.315804 0.112 Uiso 1 1 calc R U . . .
H34E H 0.399594 0.160777 0.323078 0.112 Uiso 1 1 calc R U . . .
H34F H 0.464230 0.138942 0.304226 0.112 Uiso 1 1 calc R U . . .
C344 C 0.6006(9) 0.2120(5) 0.4581(4) 0.103(4) Uani 1 1 d . . . . .
H34G H 0.655196 0.207948 0.466335 0.124 Uiso 1 1 calc R U . . .
H34H H 0.578822 0.211926 0.482086 0.124 Uiso 1 1 calc R U . . .
H34I H 0.589628 0.240227 0.443863 0.124 Uiso 1 1 calc R U . . .
C345 C 0.8446(6) 0.1208(4) 0.5613(3) 0.064(3) Uani 1 1 d . . . . .
C346 C 0.8900(8) 0.0859(5) 0.5718(3) 0.080(4) Uani 1 1 d . . . . .
C347 C 0.9667(11) 0.0903(8) 0.5812(3) 0.123(8) Uani 1 1 d . . . . .
H347 H 0.997781 0.065299 0.589523 0.148 Uiso 1 1 calc R U . . .
C348 C 0.9985(10) 0.1314(11) 0.5784(4) 0.137(9) Uani 1 1 d . . . . .
C349 C 0.9520(9) 0.1678(6) 0.5689(3) 0.097(5) Uani 1 1 d . . . . .
H349 H 0.972991 0.196512 0.568563 0.117 Uiso 1 1 calc R U . . .
C350 C 0.8733(8) 0.1621(5) 0.5596(3) 0.078(3) Uani 1 1 d . . . . .
C351 C 0.8547(11) 0.0399(6) 0.5705(4) 0.129(7) Uani 1 1 d . . . . .
H35D H 0.891193 0.019298 0.586280 0.155 Uiso 1 1 calc R U . . .
H35E H 0.840614 0.029765 0.542370 0.155 Uiso 1 1 calc R U . . .
H35F H 0.809854 0.041208 0.581938 0.155 Uiso 1 1 calc R U . . .
C352 C 1.0845(8) 0.1367(10) 0.5856(4) 0.185(12) Uani 1 1 d . . . . .
H35G H 1.099361 0.164994 0.599094 0.222 Uiso 1 1 calc R U . . .
H35H H 1.099676 0.136046 0.559600 0.222 Uiso 1 1 calc R U . . .
H35I H 1.109118 0.112483 0.602709 0.222 Uiso 1 1 calc R U . . .
C353 C 0.8270(9) 0.2033(5) 0.5483(4) 0.103(5) Uani 1 1 d . . . . .
H35J H 0.782736 0.202229 0.560282 0.124 Uiso 1 1 calc R U . . .
H35K H 0.810741 0.205068 0.518770 0.124 Uiso 1 1 calc R U . . .
H35L H 0.857386 0.229276 0.558404 0.124 Uiso 1 1 calc R U . . .
C361 C 0.6644(7) 0.3266(4) 0.2443(3) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.613488 0.314521 0.240991 0.087 Uiso 1 1 calc R U . . .
H36B H 0.686494 0.316447 0.222013 0.087 Uiso 1 1 calc R U . . .
H36C H 0.662181 0.358926 0.244232 0.087 Uiso 1 1 calc R U . . .
C362 C 0.7113(6) 0.3112(3) 0.2831(3) 0.059(2) Uani 1 1 d . . . . .
C363 C 0.7288(6) 0.3410(3) 0.3157(3) 0.066(3) Uani 1 1 d . . . . .
H363 H 0.704412 0.368821 0.310898 0.079 Uiso 1 1 calc R U . . .
C364 C 0.7744(6) 0.3365(3) 0.3526(3) 0.062(3) Uani 1 1 d . . . . .
C365 C 0.7890(7) 0.3784(3) 0.3790(4) 0.079(3) Uani 1 1 d . . . . .
H36D H 0.765539 0.375107 0.402290 0.094 Uiso 1 1 calc R U . . .
H36E H 0.767286 0.404090 0.362997 0.094 Uiso 1 1 calc R U . . .
H36F H 0.843273 0.382695 0.388610 0.094 Uiso 1 1 calc R U . . .
C366 C 0.7183(6) 0.2417(3) 0.2481(3) 0.056(2) Uani 1 1 d . . . . .
C367 C 0.6496(6) 0.2184(3) 0.2394(3) 0.062(3) Uani 1 1 d . . . . .
C368 C 0.6372(7) 0.1946(4) 0.2023(3) 0.074(3) Uani 1 1 d . . . . .
H368 H 0.590875 0.179148 0.194303 0.088 Uiso 1 1 calc R U . . .
C369 C 0.6846(8) 0.1922(4) 0.1784(3) 0.073(3) Uani 1 1 d . . . . .
C370 C 0.7514(6) 0.2141(3) 0.1892(3) 0.060(2) Uani 1 1 d . . . . .
H370 H 0.786293 0.212312 0.172123 0.072 Uiso 1 1 calc R U . . .
C371 C 0.7705(6) 0.2396(3) 0.2256(3) 0.060(3) Uani 1 1 d . . . . .
C372 C 0.5960(6) 0.2192(4) 0.2666(4) 0.074(3) Uani 1 1 d . . . . .
H37A H 0.617378 0.202934 0.291434 0.089 Uiso 1 1 calc R U . . .
H37B H 0.548542 0.205435 0.252946 0.089 Uiso 1 1 calc R U . . .
H37C H 0.586675 0.249934 0.273316 0.089 Uiso 1 1 calc R U . . .
C373 C 0.6696(9) 0.1672(5) 0.1388(3) 0.100(4) Uani 1 1 d . . . . .
H37D H 0.693776 0.138154 0.142952 0.120 Uiso 1 1 calc R U . . .
H37E H 0.689969 0.183873 0.118834 0.120 Uiso 1 1 calc R U . . .
H37F H 0.615188 0.163424 0.128950 0.120 Uiso 1 1 calc R U . . .
C374 C 0.8453(6) 0.2629(4) 0.2369(3) 0.071(3) Uani 1 1 d . . . . .
H37G H 0.883451 0.242328 0.251340 0.085 Uiso 1 1 calc R U . . .
H37H H 0.841112 0.288122 0.254436 0.085 Uiso 1 1 calc R U . . .
H37I H 0.859867 0.273371 0.212371 0.085 Uiso 1 1 calc R U . . .
C375 C 0.8630(6) 0.3002(3) 0.4045(3) 0.058(2) Uani 1 1 d . . . . .
C376 C 0.8377(7) 0.2885(4) 0.4403(3) 0.065(3) Uani 1 1 d . . . . .
C377 C 0.8951(8) 0.2846(3) 0.4762(3) 0.071(3) Uani 1 1 d . . . . .
H377 H 0.880396 0.277701 0.500732 0.085 Uiso 1 1 calc R U . . .
C378 C 0.9682(7) 0.2900(3) 0.4776(3) 0.067(3) Uani 1 1 d . . . . .
C379 C 0.9895(7) 0.3025(3) 0.4434(3) 0.069(3) Uani 1 1 d . . . . .
H379 H 1.041291 0.307809 0.444553 0.083 Uiso 1 1 calc R U . . .
C380 C 0.9385(6) 0.3079(3) 0.4068(3) 0.062(3) Uani 1 1 d . . . . .
C381 C 0.7575(7) 0.2791(5) 0.4382(4) 0.088(4) Uani 1 1 d . . . . .
H38A H 0.743706 0.251155 0.423823 0.106 Uiso 1 1 calc R U . . .
H38B H 0.726725 0.303054 0.423776 0.106 Uiso 1 1 calc R U . . .
H38C H 0.748762 0.276730 0.465678 0.106 Uiso 1 1 calc R U . . .
C382 C 1.0278(9) 0.2806(5) 0.5168(4) 0.106(5) Uani 1 1 d . . . . .
H38D H 1.064535 0.304732 0.521680 0.128 Uiso 1 1 calc R U . . .
H38E H 1.053562 0.252743 0.513856 0.128 Uiso 1 1 calc R U . . .
H38F H 1.003098 0.278325 0.539655 0.128 Uiso 1 1 calc R U . . .
C383 C 0.9641(7) 0.3214(4) 0.3694(3) 0.076(3) Uani 1 1 d . . . . .
H38G H 0.942027 0.350100 0.360079 0.091 Uiso 1 1 calc R U . . .
H38H H 0.947987 0.299226 0.348235 0.091 Uiso 1 1 calc R U . . .
H38I H 1.019122 0.323734 0.375592 0.091 Uiso 1 1 calc R U . . .
C391 C 0.7459(7) 0.0404(5) 0.0933(3) 0.093(4) Uani 1 1 d . . . . .
H39A H 0.777025 0.013939 0.093392 0.112 Uiso 1 1 calc R U . . .
H39B H 0.776161 0.066791 0.091455 0.112 Uiso 1 1 calc R U . . .
H39C H 0.703172 0.039352 0.070011 0.112 Uiso 1 1 calc R U . . .
C392 C 0.7176(7) 0.0420(4) 0.1315(3) 0.073(3) Uani 1 1 d . . . . .
C393 C 0.6402(7) 0.0393(5) 0.1280(3) 0.084(4) Uani 1 1 d . . . . .
H393 H 0.611003 0.042766 0.101228 0.101 Uiso 1 1 calc R U . . .
C394 C 0.5984(6) 0.0323(4) 0.1575(3) 0.063(3) Uani 1 1 d . . . . .
C395 C 0.5123(6) 0.0232(5) 0.1439(3) 0.086(4) Uani 1 1 d . . . . .
H39D H 0.484823 0.043354 0.158107 0.104 Uiso 1 1 calc R U . . .
H39E H 0.501850 -0.007426 0.150367 0.104 Uiso 1 1 calc R U . . .
H39F H 0.496032 0.027885 0.114648 0.104 Uiso 1 1 calc R U . . .
C396 C 0.8442(6) 0.0382(4) 0.1688(3) 0.060(3) Uani 1 1 d . . . . .
C397 C 0.8743(7) -0.0046(5) 0.1736(3) 0.081(4) Uani 1 1 d . . . . .
C398 C 0.9563(8) -0.0076(5) 0.1830(3) 0.087(4) Uani 1 1 d . . . . .
H398 H 0.980347 -0.035592 0.186865 0.104 Uiso 1 1 calc R U . . .
C399 C 0.9979(7) 0.0301(7) 0.1863(3) 0.090(4) Uani 1 1 d . . . . .
C400 C 0.9652(9) 0.0697(6) 0.1797(3) 0.090(4) Uani 1 1 d . . . . .
H400 H 0.995948 0.095321 0.181278 0.109 Uiso 1 1 calc R U . . .
C401 C 0.8889(8) 0.0745(5) 0.1708(3) 0.078(3) Uani 1 1 d . . . . .
C402 C 0.8239(8) -0.0463(4) 0.1729(4) 0.088(4) Uani 1 1 d . . . . .
H40A H 0.783953 -0.046122 0.148245 0.106 Uiso 1 1 calc R U . . .
H40B H 0.801306 -0.045980 0.196638 0.106 Uiso 1 1 calc R U . . .
H40C H 0.854613 -0.072930 0.173435 0.106 Uiso 1 1 calc R U . . .
C403 C 1.0853(8) 0.0221(8) 0.2005(4) 0.136(7) Uani 1 1 d . . . . .
H40D H 1.098379 0.018337 0.229935 0.163 Uiso 1 1 calc R U . . .
H40E H 1.112494 0.047516 0.192908 0.163 Uiso 1 1 calc R U . . .
H40F H 1.099171 -0.004617 0.187478 0.163 Uiso 1 1 calc R U . . .
C404 C 0.8560(9) 0.1211(5) 0.1679(4) 0.099(4) Uani 1 1 d . . . . .
H40G H 0.896589 0.142591 0.176296 0.118 Uiso 1 1 calc R U . . .
H40H H 0.820213 0.123481 0.185576 0.118 Uiso 1 1 calc R U . . .
H40I H 0.829942 0.127026 0.139875 0.118 Uiso 1 1 calc R U . . .
C405 C 0.5832(5) 0.0161(3) 0.2244(3) 0.057(2) Uani 1 1 d . . . . .
C406 C 0.5798(6) -0.0289(4) 0.2313(3) 0.068(3) Uani 1 1 d . . . . .
C407 C 0.5443(6) -0.0440(4) 0.2600(3) 0.071(3) Uani 1 1 d . . . . .
H407 H 0.543275 -0.074942 0.264633 0.086 Uiso 1 1 calc R U . . .
C408 C 0.5092(6) -0.0159(5) 0.2830(4) 0.083(3) Uani 1 1 d . . . . .
C409 C 0.5122(6) 0.0290(5) 0.2751(3) 0.076(3) Uani 1 1 d . . . . .
H409 H 0.489193 0.049192 0.290093 0.092 Uiso 1 1 calc R U . . .
C410 C 0.5476(6) 0.0449(4) 0.2463(3) 0.065(3) Uani 1 1 d . . . . .
C411 C 0.6158(8) -0.0609(4) 0.2058(4) 0.089(4) Uani 1 1 d . . . . .
H41A H 0.590624 -0.058075 0.177262 0.107 Uiso 1 1 calc R U . . .
H41B H 0.610520 -0.091335 0.214820 0.107 Uiso 1 1 calc R U . . .
H41C H 0.669344 -0.053854 0.209168 0.107 Uiso 1 1 calc R U . . .
C412 C 0.4681(8) -0.0327(6) 0.3141(4) 0.107(5) Uani 1 1 d . . . . .
H41D H 0.501773 -0.031851 0.340944 0.129 Uiso 1 1 calc R U . . .
H41E H 0.451477 -0.063113 0.307522 0.129 Uiso 1 1 calc R U . . .
H41F H 0.424173 -0.013891 0.313990 0.129 Uiso 1 1 calc R U . . .
C413 C 0.5506(7) 0.0944(4) 0.2382(4) 0.087(4) Uani 1 1 d . . . . .
H41G H 0.586559 0.108466 0.260492 0.105 Uiso 1 1 calc R U . . .
H41H H 0.500630 0.107323 0.236278 0.105 Uiso 1 1 calc R U . . .
H41I H 0.566723 0.099259 0.212820 0.105 Uiso 1 1 calc R U . . .
C421 C 1.0997(5) 0.1031(3) 0.3909(3) 0.051(2) Uani 1 1 d . . . . .
C422 C 1.0714(5) 0.1349(3) 0.4161(3) 0.046(2) Uani 1 1 d . . . . .
C423 C 1.0306(5) 0.1684(3) 0.3920(3) 0.053(2) Uani 1 1 d . . . . .
C424 C 1.0295(5) 0.1587(3) 0.3500(3) 0.047(2) Uani 1 1 d . . . . .
C425 C 1.0710(5) 0.1183(3) 0.3493(2) 0.0437(19) Uani 1 1 d . . . . .
C426 C 1.0995(5) 0.0577(3) 0.3987(2) 0.0445(19) Uani 1 1 d . . . . .
C427 C 1.0740(5) 0.0424(3) 0.4341(2) 0.047(2) Uani 1 1 d . . . . .
C428 C 1.0490(5) 0.0721(3) 0.4606(2) 0.044(2) Uani 1 1 d . . . . .
C429 C 1.0498(5) 0.1189(3) 0.4523(2) 0.049(2) Uani 1 1 d . . . . .
C430 C 0.9824(5) 0.1386(3) 0.4622(2) 0.045(2) Uani 1 1 d . . . . .
C431 C 0.9410(5) 0.1721(3) 0.4380(2) 0.046(2) Uani 1 1 d . . . . .
C432 C 0.9654(5) 0.1883(3) 0.4034(3) 0.0432(19) Uani 1 1 d . . . . .
C433 C 0.8995(5) 0.1957(3) 0.3709(3) 0.049(2) Uani 1 1 d . . . . .
C434 C 0.8993(5) 0.1856(3) 0.3304(2) 0.046(2) Uani 1 1 d . . . . .
C435 C 0.9655(5) 0.1678(3) 0.3191(3) 0.047(2) Uani 1 1 d . . . . .
C436 C 0.9410(5) 0.1359(3) 0.2877(2) 0.044(2) Uani 1 1 d . . . . .
C437 C 0.9806(5) 0.0972(3) 0.2864(2) 0.046(2) Uani 1 1 d . . . . .
C438 C 1.0464(5) 0.0882(3) 0.3173(3) 0.045(2) Uani 1 1 d . . . . .
C439 C 1.0504(5) 0.0417(3) 0.3260(2) 0.046(2) Uani 1 1 d . . . . .
C440 C 1.0740(5) 0.0263(3) 0.3668(2) 0.0437(19) Uani 1 1 d . . . . .
C441 C 1.0350(5) 0.0008(3) 0.4241(3) 0.048(2) Uani 1 1 d . . . . .
C442 C 0.9718(5) -0.0091(3) 0.4407(2) 0.0437(19) Uani 1 1 d . . . . .
C443 C 0.9475(5) 0.0222(3) 0.4665(2) 0.0439(19) Uani 1 1 d . . . . .
C444 C 0.9853(5) 0.0623(3) 0.4766(2) 0.048(2) Uani 1 1 d . . . . .
C445 C 0.9433(5) 0.1027(3) 0.4774(2) 0.043(2) Uani 1 1 d . . . . .
C446 C 0.8636(5) 0.1021(3) 0.4681(2) 0.0421(19) Uani 1 1 d . . . . .
C447 C 0.8222(5) 0.1370(3) 0.4437(2) 0.049(2) Uani 1 1 d . . . . .
C448 C 0.8608(5) 0.1714(3) 0.4287(2) 0.0444(19) Uani 1 1 d . . . . .
C449 C 0.8350(5) 0.1858(3) 0.3877(2) 0.0443(19) Uani 1 1 d . . . . .
C450 C 0.7694(5) 0.1649(3) 0.3626(2) 0.044(2) Uani 1 1 d . . . . .
C451 C 0.7704(5) 0.1561(3) 0.3208(2) 0.045(2) Uani 1 1 d . . . . .
C452 C 0.8321(5) 0.1657(3) 0.3054(2) 0.045(2) Uani 1 1 d . . . . .
C453 C 0.8588(5) 0.1354(3) 0.2774(2) 0.047(2) Uani 1 1 d . . . . .
C454 C 0.8217(5) 0.0955(3) 0.2687(2) 0.046(2) Uani 1 1 d . . . . .
C455 C 0.8638(5) 0.0546(3) 0.2679(2) 0.047(2) Uani 1 1 d . . . . .
C456 C 0.9431(6) 0.0562(3) 0.2764(2) 0.051(2) Uani 1 1 d . . . . .
C457 C 0.9834(5) 0.0211(3) 0.3001(2) 0.0425(19) Uani 1 1 d . . . . .
C458 C 0.9459(5) -0.0135(3) 0.3163(2) 0.050(2) Uani 1 1 d . . . . .
C459 C 0.9729(5) -0.0289(3) 0.3566(2) 0.045(2) Uani 1 1 d . . . . .
C460 C 1.0339(5) -0.0093(3) 0.3821(3) 0.050(2) Uani 1 1 d . . . . .
C461 C 0.9076(5) -0.0384(3) 0.3736(3) 0.048(2) Uani 1 1 d . . . . .
C462 C 0.9083(5) -0.0293(3) 0.4155(3) 0.047(2) Uani 1 1 d . . . . .
C463 C 0.8410(5) -0.0101(3) 0.4249(2) 0.044(2) Uani 1 1 d . . . . .
C464 C 0.8647(5) 0.0210(3) 0.4576(2) 0.049(2) Uani 1 1 d . . . . .
C465 C 0.8248(5) 0.0609(3) 0.4584(2) 0.047(2) Uani 1 1 d . . . . .
C466 C 0.7581(5) 0.0696(3) 0.4270(2) 0.046(2) Uani 1 1 d . . . . .
C467 C 0.7558(5) 0.1157(3) 0.4178(2) 0.049(2) Uani 1 1 d . . . . .
C468 C 0.7294(5) 0.1306(3) 0.3777(2) 0.045(2) Uani 1 1 d . . . . .
C469 C 0.7058(5) 0.0998(3) 0.3461(3) 0.050(2) Uani 1 1 d . . . . .
C470 C 0.7298(5) 0.1153(3) 0.3103(2) 0.048(2) Uani 1 1 d . . . . .
C471 C 0.7573(5) 0.0847(3) 0.2853(2) 0.047(2) Uani 1 1 d . . . . .
C472 C 0.7574(5) 0.0382(3) 0.2936(2) 0.049(2) Uani 1 1 d . . . . .
C473 C 0.8233(5) 0.0190(3) 0.2827(2) 0.046(2) Uani 1 1 d . . . . .
C474 C 0.8646(5) -0.0140(3) 0.3068(3) 0.049(2) Uani 1 1 d . . . . .
C475 C 0.8409(5) -0.0292(3) 0.3431(3) 0.044(2) Uani 1 1 d . . . . .
C476 C 0.7760(5) -0.0110(3) 0.3525(2) 0.048(2) Uani 1 1 d . . . . .
C477 C 0.7755(5) -0.0009(3) 0.3954(2) 0.050(2) Uani 1 1 d . . . . .
C478 C 0.7332(5) 0.0384(3) 0.3958(2) 0.047(2) Uani 1 1 d . . . . .
C479 C 0.7067(5) 0.0532(3) 0.3548(3) 0.048(2) Uani 1 1 d . . . . .
C480 C 0.7312(5) 0.0230(3) 0.3282(2) 0.047(2) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.996(8) . ?
Mg1 N2 1.999(9) . ?
Mg1 C181 2.444(9) . ?
Mg1 C182 2.471(9) . ?
Mg1 C183 2.473(10) . ?
Mg1 C184 2.485(9) . ?
Mg1 C185 2.495(9) . ?
Mg2 N4 1.991(9) . ?
Mg2 N3 1.993(8) . ?
Mg2 C186 2.414(9) . ?
Mg2 C200 2.422(9) . ?
Mg2 C220 2.462(9) . ?
Mg2 C187 2.518(9) . ?
Mg2 C201 2.521(10) . ?
Mg3 N6 1.997(8) . ?
Mg3 N5 2.010(8) . ?
Mg3 C223 2.425(8) . ?
Mg3 C222 2.425(9) . ?
Mg3 C221 2.533(10) . ?
Mg3 C237 2.553(10) . ?
Mg3 C235 2.651(9) . ?
Mg3 C236 2.666(10) . ?
Mg4 N7 1.982(8) . ?
Mg4 N8 2.014(9) . ?
Mg4 C226 2.377(8) . ?
Mg4 C227 2.397(8) . ?
Mg4 C225 2.476(9) . ?
Mg4 C207 2.522(9) . ?
Mg4 C206 2.555(9) . ?
Mg5 N9 1.997(9) . ?
Mg5 N10 2.013(9) . ?
Mg5 C194 2.403(9) . ?
Mg5 C212 2.454(9) . ?
Mg5 C193 2.494(10) . ?
Mg5 C211 2.612(9) . ?
Mg5 C209 2.633(9) . ?
Mg5 C210 2.721(10) . ?
Mg6 N11 1.981(8) . ?
Mg6 N12 2.007(9) . ?
Mg6 C232 2.406(8) . ?
Mg6 C231 2.409(8) . ?
Mg6 C214 2.475(9) . ?
Mg6 C233 2.507(9) . ?
Mg6 C215 2.548(10) . ?
Mg7 N13 2.006(9) . ?
Mg7 N14 2.030(9) . ?
Mg7 C425 2.407(9) . ?
Mg7 C421 2.411(10) . ?
Mg7 C424 2.457(10) . ?
Mg7 C422 2.471(9) . ?
Mg7 C423 2.492(10) . ?
Mg8 N15 2.004(9) . ?
Mg8 N16 2.026(8) . ?
Mg8 C426 2.439(9) . ?
Mg8 C427 2.460(9) . ?
Mg8 C440 2.470(9) . ?
Mg8 C441 2.472(10) . ?
Mg8 C460 2.499(10) . ?
Mg9 N17 2.008(8) . ?
Mg9 N18 2.009(9) . ?
Mg9 C461 2.397(9) . ?
Mg9 C462 2.457(9) . ?
Mg9 C475 2.510(9) . ?
Mg9 C463 2.633(9) . ?
Mg9 C476 2.705(10) . ?
Mg9 C477 2.774(10) . ?
Mg10 N19 1.988(8) . ?
Mg10 N20 2.003(7) . ?
Mg10 C467 2.393(8) . ?
Mg10 C466 2.407(8) . ?
Mg10 C447 2.489(9) . ?
Mg10 C465 2.501(9) . ?
Mg10 C446 2.542(9) . ?
Mg11 N21 1.987(8) . ?
Mg11 N22 2.007(8) . ?
Mg11 C433 2.425(10) . ?
Mg11 C449 2.444(9) . ?
Mg11 C434 2.562(10) . ?
Mg11 C450 2.609(9) . ?
Mg11 C452 2.670(10) . ?
Mg11 C451 2.689(9) . ?
Mg12 N24 1.991(9) . ?
Mg12 N23 2.002(8) . ?
Mg12 C471 2.434(9) . ?
Mg12 C472 2.436(8) . ?
Mg12 C454 2.479(9) . ?
Mg12 C473 2.486(9) . ?
Mg12 C455 2.526(9) . ?
N1 C2 1.383(14) . ?
N1 C6 1.419(13) . ?
N2 C4 1.319(13) . ?
N2 C15 1.465(13) . ?
N3 C32 1.306(12) . ?
N3 C36 1.459(11) . ?
N4 C34 1.335(12) . ?
N4 C45 1.430(12) . ?
N5 C62 1.331(12) . ?
N5 C66 1.453(11) . ?
N6 C64 1.323(12) . ?
N6 C75 1.446(11) . ?
N7 C92 1.305(13) . ?
N7 C96 1.479(16) . ?
N8 C94 1.379(11) . ?
N8 C105 1.414(12) . ?
N9 C122 1.344(12) . ?
N9 C126 1.477(13) . ?
N10 C124 1.313(13) . ?
N10 C135 1.423(13) . ?
N11 C152 1.337(12) . ?
N11 C156 1.475(15) . ?
N12 C154 1.355(12) . ?
N12 C165 1.438(12) . ?
N13 C242 1.373(12) . ?
N13 C246 1.446(13) . ?
N14 C244 1.320(13) . ?
N14 C255 1.440(13) . ?
N15 C272 1.321(15) . ?
N15 C276 1.452(12) . ?
N16 C274 1.345(14) . ?
N16 C285 1.453(12) . ?
N17 C302 1.365(13) . ?
N17 C306 1.428(13) . ?
N18 C304 1.333(13) . ?
N18 C315 1.419(13) . ?
N19 C332 1.336(11) . ?
N19 C336 1.463(12) . ?
N20 C334 1.324(12) . ?
N20 C345 1.463(13) . ?
N21 C362 1.370(12) . ?
N21 C366 1.473(12) . ?
N22 C364 1.332(12) . ?
N22 C375 1.418(12) . ?
N23 C392 1.325(12) . ?
N23 C396 1.421(13) . ?
N24 C394 1.362(11) . ?
N24 C405 1.433(12) . ?
C1 C2 1.560(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.360(16) . ?
C3 C4 1.400(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.532(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.393(15) . ?
C6 C7 1.408(14) . ?
C7 C8 1.388(14) . ?
C7 C12 1.504(15) . ?
C8 C9 1.404(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(15) . ?
C9 C13 1.533(15) . ?
C10 C11 1.417(14) . ?
C10 H10 0.9500 . ?
C11 C14 1.463(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.325(16) . ?
C15 C16 1.434(16) . ?
C16 C17 1.422(15) . ?
C16 C21 1.464(16) . ?
C17 C18 1.369(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(2) . ?
C18 C22 1.538(16) . ?
C19 C20 1.447(17) . ?
C19 H19 0.9500 . ?
C20 C23 1.546(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.491(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.429(15) . ?
C33 C34 1.409(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.543(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.381(15) . ?
C36 C37 1.404(15) . ?
C37 C38 1.377(15) . ?
C37 C42 1.487(17) . ?
C38 C39 1.360(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(17) . ?
C39 C43 1.518(15) . ?
C40 C41 1.430(15) . ?
C40 H40 0.9500 . ?
C41 C44 1.460(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.372(14) . ?
C45 C50 1.449(13) . ?
C46 C47 1.400(14) . ?
C46 C51 1.523(14) . ?
C47 C48 1.399(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(15) . ?
C48 C52 1.506(14) . ?
C49 C50 1.389(13) . ?
C49 H49 0.9500 . ?
C50 C53 1.507(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.528(13) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.395(13) . ?
C63 C64 1.394(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.531(13) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.387(14) . ?
C66 C71 1.451(14) . ?
C67 C68 1.386(15) . ?
C67 C72 1.520(16) . ?
C68 C69 1.349(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.343(15) . ?
C69 C73 1.514(14) . ?
C70 C71 1.358(14) . ?
C70 H70 0.9500 . ?
C71 C74 1.534(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.360(14) . ?
C75 C80 1.391(14) . ?
C76 C77 1.412(16) . ?
C76 C81 1.478(17) . ?
C77 C78 1.343(19) . ?
C77 H77 0.9500 . ?
C78 C79 1.375(19) . ?
C78 C82 1.489(16) . ?
C79 C80 1.401(15) . ?
C79 H79 0.9500 . ?
C80 C83 1.526(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 C92 1.525(14) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.407(15) . ?
C93 C94 1.380(14) . ?
C93 H93 0.9500 . ?
C94 C95 1.513(15) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C101 1.31(2) . ?
C96 C97 1.42(2) . ?
C97 C102 1.49(3) . ?
C97 C98 1.50(3) . ?
C98 C99 1.36(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.21(3) . ?
C99 C103 1.52(3) . ?
C100 C101 1.39(2) . ?
C100 H100 0.9500 . ?
C101 C104 1.51(2) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C110 1.373(16) . ?
C105 C106 1.394(15) . ?
C106 C107 1.441(17) . ?
C106 C111 1.469(17) . ?
C107 C108 1.37(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.342(19) . ?
C108 C112 1.576(18) . ?
C109 C110 1.465(16) . ?
C109 H109 0.9500 . ?
C110 C113 1.471(17) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C121 C122 1.415(16) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.475(15) . ?
C123 C124 1.418(15) . ?
C123 H123 0.9500 . ?
C124 C125 1.515(15) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C127 1.374(16) . ?
C126 C131 1.380(16) . ?
C127 C128 1.437(18) . ?
C127 C132 1.51(2) . ?
C128 C129 1.39(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.387(19) . ?
C129 C133 1.494(18) . ?
C130 C131 1.379(17) . ?
C130 H130 0.9500 . ?
C131 C134 1.504(16) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 C136 1.359(14) . ?
C135 C140 1.400(15) . ?
C136 C137 1.372(16) . ?
C136 C141 1.525(15) . ?
C137 C138 1.372(18) . ?
C137 H137 0.9500 . ?
C138 C139 1.386(17) . ?
C138 C142 1.548(18) . ?
C139 C140 1.406(16) . ?
C139 H139 0.9500 . ?
C140 C143 1.518(16) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C151 C152 1.524(13) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 C153 1.378(16) . ?
C153 C154 1.394(15) . ?
C153 H153 0.9500 . ?
C154 C155 1.551(16) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 C161 1.375(18) . ?
C156 C157 1.421(17) . ?
C157 C158 1.43(2) . ?
C157 C162 1.51(2) . ?
C158 C159 1.33(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.37(3) . ?
C159 C163 1.43(3) . ?
C160 C161 1.353(19) . ?
C160 H160 0.9500 . ?
C161 C164 1.507(17) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.382(14) . ?
C165 C170 1.398(14) . ?
C166 C167 1.382(15) . ?
C166 C171 1.514(16) . ?
C167 C168 1.362(17) . ?
C167 H167 0.9500 . ?
C168 C169 1.407(18) . ?
C168 C172 1.563(15) . ?
C169 C170 1.385(14) . ?
C169 H169 0.9500 . ?
C170 C173 1.517(16) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 C186 1.429(12) . ?
C181 C185 1.453(12) . ?
C181 C182 1.454(11) . ?
C182 C183 1.425(13) . ?
C182 C189 1.431(12) . ?
C183 C192 1.421(12) . ?
C183 C184 1.426(11) . ?
C184 C195 1.401(12) . ?
C184 C185 1.471(12) . ?
C185 C198 1.414(11) . ?
C186 C200 1.447(12) . ?
C186 C187 1.453(12) . ?
C187 C188 1.433(12) . ?
C187 C201 1.453(12) . ?
C188 C204 1.404(13) . ?
C188 C189 1.418(13) . ?
C189 C190 1.457(12) . ?
C190 C205 1.413(13) . ?
C190 C191 1.418(13) . ?
C191 C192 1.413(12) . ?
C191 C208 1.452(13) . ?
C192 C193 1.444(12) . ?
C193 C209 1.426(13) . ?
C193 C194 1.428(12) . ?
C194 C212 1.433(12) . ?
C194 C195 1.450(13) . ?
C195 C196 1.449(12) . ?
C196 C197 1.408(12) . ?
C196 C213 1.441(13) . ?
C197 C216 1.431(12) . ?
C197 C198 1.445(12) . ?
C198 C199 1.412(12) . ?
C199 C200 1.445(12) . ?
C199 C217 1.471(12) . ?
C200 C220 1.426(13) . ?
C201 C202 1.412(13) . ?
C201 C220 1.450(11) . ?
C202 C203 1.443(12) . ?
C202 C222 1.446(12) . ?
C203 C204 1.417(12) . ?
C203 C224 1.431(12) . ?
C204 C205 1.452(13) . ?
C205 C206 1.438(12) . ?
C206 C207 1.429(12) . ?
C206 C225 1.438(12) . ?
C207 C208 1.435(12) . ?
C207 C227 1.466(12) . ?
C208 C209 1.439(12) . ?
C209 C210 1.446(12) . ?
C210 C228 1.409(12) . ?
C210 C211 1.455(11) . ?
C211 C212 1.389(13) . ?
C211 C230 1.428(12) . ?
C212 C213 1.459(11) . ?
C213 C214 1.398(13) . ?
C214 C231 1.462(12) . ?
C214 C215 1.466(12) . ?
C215 C216 1.412(12) . ?
C215 C233 1.435(13) . ?
C216 C217 1.467(12) . ?
C217 C218 1.411(12) . ?
C218 C219 1.427(12) . ?
C218 C234 1.427(12) . ?
C219 C221 1.436(13) . ?
C219 C220 1.448(12) . ?
C221 C222 1.436(12) . ?
C221 C235 1.450(12) . ?
C222 C223 1.432(12) . ?
C223 C237 1.425(12) . ?
C223 C224 1.475(11) . ?
C224 C225 1.424(12) . ?
C225 C226 1.440(12) . ?
C226 C238 1.422(11) . ?
C226 C227 1.422(13) . ?
C227 C228 1.442(12) . ?
C228 C229 1.449(11) . ?
C229 C239 1.427(13) . ?
C229 C230 1.434(13) . ?
C230 C231 1.432(11) . ?
C231 C232 1.417(12) . ?
C232 C240 1.437(12) . ?
C232 C233 1.472(11) . ?
C233 C234 1.391(12) . ?
C234 C235 1.455(12) . ?
C235 C236 1.397(12) . ?
C236 C240 1.424(12) . ?
C236 C237 1.460(11) . ?
C237 C238 1.434(13) . ?
C238 C239 1.439(12) . ?
C239 C240 1.443(11) . ?
C241 C242 1.499(16) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C242 C243 1.383(16) . ?
C243 C244 1.410(16) . ?
C243 H243 0.9500 . ?
C244 C245 1.485(16) . ?
C245 H24D 0.9800 . ?
C245 H24E 0.9800 . ?
C245 H24F 0.9800 . ?
C246 C251 1.370(16) . ?
C246 C247 1.380(15) . ?
C247 C248 1.390(17) . ?
C247 C252 1.534(17) . ?
C248 C249 1.374(18) . ?
C248 H248 0.9500 . ?
C249 C250 1.410(19) . ?
C249 C253 1.511(17) . ?
C250 C251 1.397(17) . ?
C250 H250 0.9500 . ?
C251 C254 1.498(18) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C253 H25D 0.9800 . ?
C253 H25E 0.9800 . ?
C253 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C255 C260 1.403(14) . ?
C255 C256 1.422(14) . ?
C256 C257 1.387(15) . ?
C256 C261 1.487(14) . ?
C257 C258 1.382(15) . ?
C257 H257 0.9500 . ?
C258 C259 1.376(15) . ?
C258 C262 1.507(16) . ?
C259 C260 1.357(14) . ?
C259 H259 0.9500 . ?
C260 C263 1.494(14) . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C263 H26H 0.9800 . ?
C263 H26I 0.9800 . ?
C271 C272 1.513(16) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 C273 1.414(16) . ?
C273 C274 1.398(16) . ?
C273 H273 0.9500 . ?
C274 C275 1.517(15) . ?
C275 H27D 0.9800 . ?
C275 H27E 0.9800 . ?
C275 H27F 0.9800 . ?
C276 C281 1.396(14) . ?
C276 C277 1.399(14) . ?
C277 C278 1.365(14) . ?
C277 C282 1.485(14) . ?
C278 C279 1.379(14) . ?
C278 H278 0.9500 . ?
C279 C280 1.403(15) . ?
C279 C283 1.514(14) . ?
C280 C281 1.412(13) . ?
C280 H280 0.9500 . ?
C281 C284 1.471(15) . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C283 H28D 0.9800 . ?
C283 H28E 0.9800 . ?
C283 H28F 0.9800 . ?
C284 H28G 0.9800 . ?
C284 H28H 0.9800 . ?
C284 H28I 0.9800 . ?
C285 C286 1.350(16) . ?
C285 C290 1.373(17) . ?
C286 C287 1.429(15) . ?
C286 C291 1.514(19) . ?
C287 C288 1.33(2) . ?
C287 H287 0.9500 . ?
C288 C289 1.34(2) . ?
C288 C292 1.558(18) . ?
C289 C290 1.390(17) . ?
C289 H289 0.9500 . ?
C290 C293 1.57(2) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C301 C302 1.489(15) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C302 C303 1.381(15) . ?
C303 C304 1.405(15) . ?
C303 H303 0.9500 . ?
C304 C305 1.482(15) . ?
C305 H30D 0.9800 . ?
C305 H30E 0.9800 . ?
C305 H30F 0.9800 . ?
C306 C311 1.376(15) . ?
C306 C307 1.432(15) . ?
C307 C308 1.440(19) . ?
C307 C312 1.514(18) . ?
C308 C309 1.38(2) . ?
C308 H308 0.9500 . ?
C309 C310 1.35(2) . ?
C309 C313 1.503(18) . ?
C310 C311 1.406(15) . ?
C310 H310 0.9500 . ?
C311 C314 1.494(16) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C314 H31L 0.9800 . ?
C315 C320 1.341(16) . ?
C315 C316 1.399(16) . ?
C316 C317 1.395(18) . ?
C316 C321 1.44(2) . ?
C317 C318 1.38(2) . ?
C317 H317 0.9500 . ?
C318 C319 1.391(18) . ?
C318 C322 1.483(17) . ?
C319 C320 1.413(16) . ?
C319 H319 0.9500 . ?
C320 C323 1.520(17) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C331 C332 1.517(14) . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C332 C333 1.378(14) . ?
C333 C334 1.427(15) . ?
C333 H333 0.9500 . ?
C334 C335 1.488(13) . ?
C335 H33D 0.9800 . ?
C335 H33E 0.9800 . ?
C335 H33F 0.9800 . ?
C336 C341 1.380(16) . ?
C336 C337 1.385(15) . ?
C337 C338 1.440(16) . ?
C337 C342 1.518(17) . ?
C338 C339 1.358(18) . ?
C338 H338 0.9500 . ?
C339 C340 1.358(17) . ?
C339 C343 1.514(16) . ?
C340 C341 1.381(16) . ?
C340 H340 0.9500 . ?
C341 C344 1.498(18) . ?
C342 H34A 0.9800 . ?
C342 H34B 0.9800 . ?
C342 H34C 0.9800 . ?
C343 H34D 0.9800 . ?
C343 H34E 0.9800 . ?
C343 H34F 0.9800 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C345 C346 1.341(16) . ?
C345 C350 1.359(17) . ?
C346 C347 1.37(2) . ?
C346 C351 1.53(2) . ?
C347 C348 1.38(3) . ?
C347 H347 0.9500 . ?
C348 C349 1.39(3) . ?
C348 C352 1.54(2) . ?
C349 C350 1.409(19) . ?
C349 H349 0.9500 . ?
C350 C353 1.506(19) . ?
C351 H35D 0.9800 . ?
C351 H35E 0.9800 . ?
C351 H35F 0.9800 . ?
C352 H35G 0.9800 . ?
C352 H35H 0.9800 . ?
C352 H35I 0.9800 . ?
C353 H35J 0.9800 . ?
C353 H35K 0.9800 . ?
C353 H35L 0.9800 . ?
C361 C362 1.476(13) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C362 C363 1.406(14) . ?
C363 C364 1.348(14) . ?
C363 H363 0.9500 . ?
C364 C365 1.542(14) . ?
C365 H36D 0.9800 . ?
C365 H36E 0.9800 . ?
C365 H36F 0.9800 . ?
C366 C371 1.347(14) . ?
C366 C367 1.410(14) . ?
C367 C368 1.423(15) . ?
C367 C372 1.482(15) . ?
C368 C369 1.310(16) . ?
C368 H368 0.9500 . ?
C369 C370 1.364(15) . ?
C369 C373 1.511(15) . ?
C370 C371 1.431(14) . ?
C370 H370 0.9500 . ?
C371 C374 1.507(15) . ?
C372 H37A 0.9800 . ?
C372 H37B 0.9800 . ?
C372 H37C 0.9800 . ?
C373 H37D 0.9800 . ?
C373 H37E 0.9800 . ?
C373 H37F 0.9800 . ?
C374 H37G 0.9800 . ?
C374 H37H 0.9800 . ?
C374 H37I 0.9800 . ?
C375 C380 1.380(14) . ?
C375 C376 1.436(14) . ?
C376 C377 1.425(15) . ?
C376 C381 1.474(16) . ?
C377 C378 1.331(16) . ?
C377 H377 0.9500 . ?
C378 C379 1.355(16) . ?
C378 C382 1.545(16) . ?
C379 C380 1.386(14) . ?
C379 H379 0.9500 . ?
C380 C383 1.500(14) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C391 C392 1.497(13) . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 C393 1.391(16) . ?
C393 C394 1.399(15) . ?
C393 H393 0.9500 . ?
C394 C395 1.559(14) . ?
C395 H39D 0.9800 . ?
C395 H39E 0.9800 . ?
C395 H39F 0.9800 . ?
C396 C401 1.362(15) . ?
C396 C397 1.400(17) . ?
C397 C398 1.460(18) . ?
C397 C402 1.558(17) . ?
C398 C399 1.362(19) . ?
C398 H398 0.9500 . ?
C399 C400 1.33(2) . ?
C399 C403 1.58(2) . ?
C400 C401 1.364(19) . ?
C400 H400 0.9500 . ?
C401 C404 1.525(19) . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C404 H40G 0.9800 . ?
C404 H40H 0.9800 . ?
C404 H40I 0.9800 . ?
C405 C406 1.384(15) . ?
C405 C410 1.395(14) . ?
C406 C407 1.360(14) . ?
C406 C411 1.538(16) . ?
C407 C408 1.399(16) . ?
C407 H407 0.9500 . ?
C408 C409 1.387(18) . ?
C408 C412 1.508(16) . ?
C409 C410 1.369(15) . ?
C409 H409 0.9500 . ?
C410 C413 1.527(17) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C421 C426 1.401(13) . ?
C421 C422 1.453(13) . ?
C421 C425 1.466(12) . ?
C422 C423 1.408(13) . ?
C422 C429 1.451(12) . ?
C423 C424 1.450(13) . ?
C423 C432 1.457(13) . ?
C424 C435 1.411(12) . ?
C424 C425 1.440(12) . ?
C425 C438 1.411(12) . ?
C426 C440 1.438(12) . ?
C426 C427 1.455(12) . ?
C427 C428 1.414(12) . ?
C427 C441 1.447(13) . ?
C428 C444 1.414(12) . ?
C428 C429 1.446(13) . ?
C429 C430 1.469(13) . ?
C430 C431 1.412(12) . ?
C430 C445 1.455(12) . ?
C431 C448 1.426(12) . ?
C431 C432 1.428(11) . ?
C432 C433 1.459(12) . ?
C433 C434 1.404(12) . ?
C433 C449 1.446(12) . ?
C434 C435 1.447(13) . ?
C434 C452 1.457(12) . ?
C435 C436 1.434(12) . ?
C436 C437 1.382(12) . ?
C436 C453 1.461(13) . ?
C437 C456 1.421(13) . ?
C437 C438 1.433(12) . ?
C438 C439 1.437(12) . ?
C439 C440 1.432(11) . ?
C439 C457 1.476(12) . ?
C440 C460 1.459(12) . ?
C441 C442 1.421(12) . ?
C441 C460 1.451(12) . ?
C442 C462 1.419(13) . ?
C442 C443 1.421(12) . ?
C443 C444 1.401(12) . ?
C443 C464 1.473(13) . ?
C444 C445 1.445(12) . ?
C445 C446 1.417(12) . ?
C446 C465 1.437(12) . ?
C446 C447 1.445(12) . ?
C447 C448 1.412(12) . ?
C447 C467 1.476(13) . ?
C448 C449 1.431(11) . ?
C449 C450 1.450(12) . ?
C450 C468 1.427(12) . ?
C450 C451 1.444(11) . ?
C451 C452 1.372(12) . ?
C451 C470 1.444(12) . ?
C452 C453 1.477(12) . ?
C453 C454 1.384(12) . ?
C454 C471 1.445(12) . ?
C454 C455 1.458(13) . ?
C455 C456 1.411(13) . ?
C455 C473 1.456(12) . ?
C456 C457 1.432(13) . ?
C457 C458 1.425(12) . ?
C458 C459 1.423(12) . ?
C458 C474 1.445(13) . ?
C459 C460 1.384(13) . ?
C459 C461 1.459(12) . ?
C461 C475 1.439(12) . ?
C461 C462 1.443(12) . ?
C462 C463 1.454(12) . ?
C463 C477 1.406(12) . ?
C463 C464 1.445(12) . ?
C464 C465 1.411(12) . ?
C465 C466 1.452(12) . ?
C466 C478 1.416(12) . ?
C466 C467 1.427(13) . ?
C467 C468 1.413(11) . ?
C468 C469 1.414(12) . ?
C469 C479 1.440(13) . ?
C469 C470 1.455(12) . ?
C470 C471 1.419(12) . ?
C471 C472 1.435(13) . ?
C472 C480 1.436(11) . ?
C472 C473 1.453(13) . ?
C473 C474 1.400(13) . ?
C474 C475 1.464(12) . ?
C475 C476 1.403(12) . ?
C476 C480 1.449(13) . ?
C476 C477 1.489(11) . ?
C477 C478 1.418(13) . ?
C478 C479 1.439(11) . ?
C479 C480 1.422(12) . ?

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
N1 Mg1 N2 96.9(4) . . ?
N1 Mg1 C181 132.7(3) . . ?
N2 Mg1 C181 118.5(3) . . ?
N1 Mg1 C182 102.1(3) . . ?
N2 Mg1 C182 151.0(4) . . ?
C181 Mg1 C182 34.4(3) . . ?
N1 Mg1 C183 99.1(3) . . ?
N2 Mg1 C183 160.0(3) . . ?
C181 Mg1 C183 56.4(3) . . ?
C182 Mg1 C183 33.5(3) . . ?
N1 Mg1 C184 125.2(3) . . ?
N2 Mg1 C184 126.6(3) . . ?
C181 Mg1 C184 56.9(3) . . ?
C182 Mg1 C184 56.1(3) . . ?
C183 Mg1 C184 33.4(3) . . ?
N1 Mg1 C185 155.1(4) . . ?
N2 Mg1 C185 107.8(3) . . ?
C181 Mg1 C185 34.2(3) . . ?
C182 Mg1 C185 56.5(3) . . ?
C183 Mg1 C185 56.1(3) . . ?
C184 Mg1 C185 34.4(3) . . ?
N4 Mg2 N3 96.1(3) . . ?
N4 Mg2 C186 133.1(3) . . ?
N3 Mg2 C186 118.4(3) . . ?
N4 Mg2 C200 102.9(3) . . ?
N3 Mg2 C200 151.8(4) . . ?
C186 Mg2 C200 34.8(3) . . ?
N4 Mg2 C220 100.8(3) . . ?
N3 Mg2 C220 158.4(3) . . ?
C186 Mg2 C220 57.1(3) . . ?
C200 Mg2 C220 33.9(3) . . ?
N4 Mg2 C187 156.2(3) . . ?
N3 Mg2 C187 107.6(3) . . ?
C186 Mg2 C187 34.2(3) . . ?
C200 Mg2 C187 56.3(3) . . ?
C220 Mg2 C187 55.7(3) . . ?
N4 Mg2 C201 127.7(3) . . ?
N3 Mg2 C201 124.6(3) . . ?
C186 Mg2 C201 57.1(3) . . ?
C200 Mg2 C201 56.6(3) . . ?
C220 Mg2 C201 33.8(3) . . ?
C187 Mg2 C201 33.5(3) . . ?
N6 Mg3 N5 94.4(3) . . ?
N6 Mg3 C223 155.6(3) . . ?
N5 Mg3 C223 103.4(3) . . ?
N6 Mg3 C222 153.7(3) . . ?
N5 Mg3 C222 104.3(3) . . ?
C223 Mg3 C222 34.3(3) . . ?
N6 Mg3 C221 120.3(3) . . ?
N5 Mg3 C221 128.5(3) . . ?
C223 Mg3 C221 59.7(3) . . ?
C222 Mg3 C221 33.6(3) . . ?
N6 Mg3 C237 122.5(3) . . ?
N5 Mg3 C237 125.6(3) . . ?
C223 Mg3 C237 33.1(3) . . ?
C222 Mg3 C237 59.8(3) . . ?
C221 Mg3 C237 68.3(3) . . ?
N6 Mg3 C235 99.1(3) . . ?
N5 Mg3 C235 160.9(3) . . ?
C223 Mg3 C235 68.4(3) . . ?
C222 Mg3 C235 58.9(3) . . ?
C221 Mg3 C235 32.4(3) . . ?
C237 Mg3 C235 56.6(3) . . ?
N6 Mg3 C236 99.8(3) . . ?
N5 Mg3 C236 157.8(3) . . ?
C223 Mg3 C236 58.5(3) . . ?
C222 Mg3 C236 68.9(3) . . ?
C221 Mg3 C236 56.7(3) . . ?
C237 Mg3 C236 32.4(3) . . ?
C235 Mg3 C236 30.5(3) . . ?
N7 Mg4 N8 95.1(3) . . ?
N7 Mg4 C226 152.9(4) . . ?
N8 Mg4 C226 107.3(3) . . ?
N7 Mg4 C227 145.0(4) . . ?
N8 Mg4 C227 113.2(3) . . ?
C226 Mg4 C227 34.7(3) . . ?
N7 Mg4 C225 118.5(4) . . ?
N8 Mg4 C225 131.3(3) . . ?
C226 Mg4 C225 34.5(3) . . ?
C227 Mg4 C225 56.8(3) . . ?
N7 Mg4 C207 111.4(3) . . ?
N8 Mg4 C207 144.0(4) . . ?
C226 Mg4 C207 57.0(3) . . ?
C227 Mg4 C207 34.6(3) . . ?
C225 Mg4 C207 55.6(3) . . ?
N7 Mg4 C206 100.2(3) . . ?
N8 Mg4 C206 163.2(3) . . ?
C226 Mg4 C206 56.1(3) . . ?
C227 Mg4 C206 55.9(3) . . ?
C225 Mg4 C206 33.2(3) . . ?
C207 Mg4 C206 32.7(3) . . ?
N9 Mg5 N10 94.5(4) . . ?
N9 Mg5 C194 104.8(4) . . ?
N10 Mg5 C194 155.5(4) . . ?
N9 Mg5 C212 104.5(3) . . ?
N10 Mg5 C212 152.4(4) . . ?
C194 Mg5 C212 34.3(3) . . ?
N9 Mg5 C193 128.2(4) . . ?
N10 Mg5 C193 121.6(3) . . ?
C194 Mg5 C193 33.8(3) . . ?
C212 Mg5 C193 60.2(3) . . ?
N9 Mg5 C211 125.8(3) . . ?
N10 Mg5 C211 120.9(4) . . ?
C194 Mg5 C211 58.5(3) . . ?
C212 Mg5 C211 31.6(3) . . ?
C193 Mg5 C211 68.3(3) . . ?
N9 Mg5 C209 160.4(4) . . ?
N10 Mg5 C209 100.0(3) . . ?
C194 Mg5 C209 58.0(3) . . ?
C212 Mg5 C209 67.4(3) . . ?
C193 Mg5 C209 32.2(3) . . ?
C211 Mg5 C209 56.3(3) . . ?
N9 Mg5 C210 157.1(3) . . ?
N10 Mg5 C210 99.3(3) . . ?
C194 Mg5 C210 68.0(3) . . ?
C212 Mg5 C210 56.9(3) . . ?
C193 Mg5 C210 57.5(3) . . ?
C211 Mg5 C210 31.6(2) . . ?
C209 Mg5 C210 31.3(3) . . ?
N11 Mg6 N12 94.1(3) . . ?
N11 Mg6 C232 146.1(3) . . ?
N12 Mg6 C232 112.9(3) . . ?
N11 Mg6 C231 153.6(4) . . ?
N12 Mg6 C231 107.7(3) . . ?
C232 Mg6 C231 34.2(3) . . ?
N11 Mg6 C214 118.8(4) . . ?
N12 Mg6 C214 131.4(3) . . ?
C232 Mg6 C214 57.4(3) . . ?
C231 Mg6 C214 34.8(3) . . ?
N11 Mg6 C233 112.1(3) . . ?
N12 Mg6 C233 143.7(4) . . ?
C232 Mg6 C233 34.8(3) . . ?
C231 Mg6 C233 57.0(3) . . ?
C214 Mg6 C233 56.6(3) . . ?
N11 Mg6 C215 100.6(3) . . ?
N12 Mg6 C215 163.8(3) . . ?
C232 Mg6 C215 56.3(3) . . ?
C231 Mg6 C215 56.4(3) . . ?
C214 Mg6 C215 33.9(3) . . ?
C233 Mg6 C215 33.0(3) . . ?
N13 Mg7 N14 95.9(4) . . ?
N13 Mg7 C425 151.7(4) . . ?
N14 Mg7 C425 104.4(3) . . ?
N13 Mg7 C421 117.4(4) . . ?
N14 Mg7 C421 135.4(4) . . ?
C425 Mg7 C421 35.4(3) . . ?
N13 Mg7 C424 157.1(4) . . ?
N14 Mg7 C424 101.1(3) . . ?
C425 Mg7 C424 34.4(3) . . ?
C421 Mg7 C424 58.2(3) . . ?
N13 Mg7 C422 106.4(3) . . ?
N14 Mg7 C422 157.1(4) . . ?
C425 Mg7 C422 56.7(3) . . ?
C421 Mg7 C422 34.6(3) . . ?
C424 Mg7 C422 56.1(3) . . ?
N13 Mg7 C423 123.2(4) . . ?
N14 Mg7 C423 127.8(4) . . ?
C425 Mg7 C423 56.6(3) . . ?
C421 Mg7 C423 57.2(3) . . ?
C424 Mg7 C423 34.1(3) . . ?
C422 Mg7 C423 32.9(3) . . ?
N15 Mg8 N16 96.8(4) . . ?
N15 Mg8 C426 134.3(4) . . ?
N16 Mg8 C426 118.1(3) . . ?
N15 Mg8 C427 103.7(3) . . ?
N16 Mg8 C427 151.4(4) . . ?
C426 Mg8 C427 34.5(3) . . ?
N15 Mg8 C440 156.4(3) . . ?
N16 Mg8 C440 106.4(3) . . ?
C426 Mg8 C440 34.1(3) . . ?
C427 Mg8 C440 56.5(3) . . ?
N15 Mg8 C441 100.0(3) . . ?
N16 Mg8 C441 157.8(4) . . ?
C426 Mg8 C441 57.2(3) . . ?
C427 Mg8 C441 34.1(3) . . ?
C440 Mg8 C441 56.5(3) . . ?
N15 Mg8 C460 126.4(3) . . ?
N16 Mg8 C460 123.9(3) . . ?
C426 Mg8 C460 57.0(3) . . ?
C427 Mg8 C460 56.5(3) . . ?
C440 Mg8 C460 34.1(3) . . ?
C441 Mg8 C460 33.9(3) . . ?
N17 Mg9 N18 95.8(4) . . ?
N17 Mg9 C461 155.9(4) . . ?
N18 Mg9 C461 103.6(3) . . ?
N17 Mg9 C462 121.3(3) . . ?
N18 Mg9 C462 128.1(4) . . ?
C461 Mg9 C462 34.6(3) . . ?
N17 Mg9 C475 151.9(4) . . ?
N18 Mg9 C475 103.5(3) . . ?
C461 Mg9 C475 34.0(3) . . ?
C462 Mg9 C475 60.2(3) . . ?
N17 Mg9 C463 99.6(3) . . ?
N18 Mg9 C463 160.9(4) . . ?
C461 Mg9 C463 58.9(3) . . ?
C462 Mg9 C463 33.0(3) . . ?
C475 Mg9 C463 66.8(3) . . ?
N17 Mg9 C476 121.0(3) . . ?
N18 Mg9 C476 124.2(3) . . ?
C461 Mg9 C476 58.0(3) . . ?
C462 Mg9 C476 68.2(3) . . ?
C475 Mg9 C476 30.9(3) . . ?
C463 Mg9 C476 55.4(3) . . ?
N17 Mg9 C477 99.5(3) . . ?
N18 Mg9 C477 155.6(4) . . ?
C461 Mg9 C477 67.8(3) . . ?
C462 Mg9 C477 57.1(3) . . ?
C475 Mg9 C477 56.1(3) . . ?
C463 Mg9 C477 30.0(3) . . ?
C476 Mg9 C477 31.5(2) . . ?
N19 Mg10 N20 93.6(3) . . ?
N19 Mg10 C467 108.0(3) . . ?
N20 Mg10 C467 153.4(4) . . ?
N19 Mg10 C466 113.7(3) . . ?
N20 Mg10 C466 146.0(4) . . ?
C467 Mg10 C466 34.6(3) . . ?
N19 Mg10 C447 132.0(3) . . ?
N20 Mg10 C447 118.2(4) . . ?
C467 Mg10 C447 35.1(3) . . ?
C466 Mg10 C447 57.5(3) . . ?
N19 Mg10 C465 144.0(4) . . ?
N20 Mg10 C465 112.5(3) . . ?
C467 Mg10 C465 57.0(3) . . ?
C466 Mg10 C465 34.3(3) . . ?
C447 Mg10 C465 56.3(3) . . ?
N19 Mg10 C446 164.0(3) . . ?
N20 Mg10 C446 100.7(3) . . ?
C467 Mg10 C446 56.4(3) . . ?
C466 Mg10 C446 56.0(3) . . ?
C447 Mg10 C446 33.4(3) . . ?
C465 Mg10 C446 33.1(3) . . ?
N21 Mg11 N22 95.2(3) . . ?
N21 Mg11 C433 151.5(4) . . ?
N22 Mg11 C433 105.1(3) . . ?
N21 Mg11 C449 155.3(3) . . ?
N22 Mg11 C449 104.0(3) . . ?
C433 Mg11 C449 34.5(3) . . ?
N21 Mg11 C434 119.0(3) . . ?
N22 Mg11 C434 128.2(3) . . ?
C433 Mg11 C434 32.5(3) . . ?
C449 Mg11 C434 59.3(3) . . ?
N21 Mg11 C450 122.2(3) . . ?
N22 Mg11 C450 126.5(3) . . ?
C433 Mg11 C450 59.5(3) . . ?
C449 Mg11 C450 33.1(3) . . ?
C434 Mg11 C450 67.8(3) . . ?
N21 Mg11 C452 98.4(3) . . ?
N22 Mg11 C452 160.5(3) . . ?
C433 Mg11 C452 57.5(3) . . ?
C449 Mg11 C452 67.4(3) . . ?
C434 Mg11 C452 32.2(3) . . ?
C450 Mg11 C452 55.4(3) . . ?
N21 Mg11 C451 99.9(3) . . ?
N22 Mg11 C451 158.0(3) . . ?
C433 Mg11 C451 67.3(3) . . ?
C449 Mg11 C451 57.6(3) . . ?
C434 Mg11 C451 56.0(3) . . ?
C450 Mg11 C451 31.6(2) . . ?
C452 Mg11 C451 29.7(3) . . ?
N24 Mg12 N23 94.0(3) . . ?
N24 Mg12 C471 113.7(3) . . ?
N23 Mg12 C471 146.0(4) . . ?
N24 Mg12 C472 106.7(3) . . ?
N23 Mg12 C472 154.1(4) . . ?
C471 Mg12 C472 34.3(3) . . ?
N24 Mg12 C454 144.2(4) . . ?
N23 Mg12 C454 112.6(3) . . ?
C471 Mg12 C454 34.2(3) . . ?
C472 Mg12 C454 57.1(3) . . ?
N24 Mg12 C473 129.5(3) . . ?
N23 Mg12 C473 119.9(4) . . ?
C471 Mg12 C473 56.6(3) . . ?
C472 Mg12 C473 34.3(3) . . ?
C454 Mg12 C473 56.8(3) . . ?
N24 Mg12 C455 162.4(3) . . ?
N23 Mg12 C455 101.1(3) . . ?
C471 Mg12 C455 56.0(3) . . ?
C472 Mg12 C455 56.4(3) . . ?
C454 Mg12 C455 33.9(3) . . ?
C473 Mg12 C455 33.8(3) . . ?
C2 N1 C6 117.3(9) . . ?
C2 N1 Mg1 120.6(7) . . ?
C6 N1 Mg1 121.7(6) . . ?
C4 N2 C15 115.8(9) . . ?
C4 N2 Mg1 121.3(7) . . ?
C15 N2 Mg1 122.6(6) . . ?
C32 N3 C36 115.5(8) . . ?
C32 N3 Mg2 123.3(7) . . ?
C36 N3 Mg2 121.1(6) . . ?
C34 N4 C45 116.3(8) . . ?
C34 N4 Mg2 122.7(7) . . ?
C45 N4 Mg2 120.9(6) . . ?
C62 N5 C66 118.1(8) . . ?
C62 N5 Mg3 124.6(6) . . ?
C66 N5 Mg3 117.3(6) . . ?
C64 N6 C75 118.1(8) . . ?
C64 N6 Mg3 122.4(6) . . ?
C75 N6 Mg3 119.5(6) . . ?
C92 N7 C96 119.7(9) . . ?
C92 N7 Mg4 123.9(8) . . ?
C96 N7 Mg4 116.0(6) . . ?
C94 N8 C105 119.2(8) . . ?
C94 N8 Mg4 120.5(7) . . ?
C105 N8 Mg4 119.6(6) . . ?
C122 N9 C126 115.3(9) . . ?
C122 N9 Mg5 127.3(8) . . ?
C126 N9 Mg5 117.3(6) . . ?
C124 N10 C135 118.0(9) . . ?
C124 N10 Mg5 124.1(8) . . ?
C135 N10 Mg5 117.7(7) . . ?
C152 N11 C156 118.4(8) . . ?
C152 N11 Mg6 125.4(7) . . ?
C156 N11 Mg6 115.6(5) . . ?
C154 N12 C165 119.0(9) . . ?
C154 N12 Mg6 121.1(7) . . ?
C165 N12 Mg6 119.8(6) . . ?
C242 N13 C246 117.8(9) . . ?
C242 N13 Mg7 121.1(7) . . ?
C246 N13 Mg7 121.1(6) . . ?
C244 N14 C255 117.5(9) . . ?
C244 N14 Mg7 123.6(8) . . ?
C255 N14 Mg7 118.8(6) . . ?
C272 N15 C276 116.7(9) . . ?
C272 N15 Mg8 122.7(7) . . ?
C276 N15 Mg8 120.2(6) . . ?
C274 N16 C285 116.7(8) . . ?
C274 N16 Mg8 120.0(7) . . ?
C285 N16 Mg8 123.1(6) . . ?
C302 N17 C306 119.2(8) . . ?
C302 N17 Mg9 122.6(7) . . ?
C306 N17 Mg9 118.1(6) . . ?
C304 N18 C315 117.3(9) . . ?
C304 N18 Mg9 122.4(7) . . ?
C315 N18 Mg9 119.8(6) . . ?
C332 N19 C336 117.3(8) . . ?
C332 N19 Mg10 124.0(7) . . ?
C336 N19 Mg10 118.5(6) . . ?
C334 N20 C345 119.9(8) . . ?
C334 N20 Mg10 125.6(7) . . ?
C345 N20 Mg10 114.5(5) . . ?
C362 N21 C366 117.3(7) . . ?
C362 N21 Mg11 122.6(6) . . ?
C366 N21 Mg11 120.0(6) . . ?
C364 N22 C375 119.6(8) . . ?
C364 N22 Mg11 122.8(7) . . ?
C375 N22 Mg11 117.4(6) . . ?
C392 N23 C396 120.0(8) . . ?
C392 N23 Mg12 124.5(7) . . ?
C396 N23 Mg12 115.5(6) . . ?
C394 N24 C405 117.9(8) . . ?
C394 N24 Mg12 122.4(7) . . ?
C405 N24 Mg12 119.6(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 125.3(10) . . ?
C3 C2 C1 118.4(10) . . ?
N1 C2 C1 116.3(11) . . ?
C2 C3 C4 129.2(10) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 H3 115.4 . . ?
N2 C4 C3 126.5(10) . . ?
N2 C4 C5 118.2(10) . . ?
C3 C4 C5 115.3(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.1(10) . . ?
C11 C6 N1 119.7(10) . . ?
C7 C6 N1 119.1(10) . . ?
C8 C7 C6 119.3(10) . . ?
C8 C7 C12 119.0(9) . . ?
C6 C7 C12 121.7(10) . . ?
C7 C8 C9 120.9(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.6(10) . . ?
C10 C9 C13 121.4(11) . . ?
C8 C9 C13 120.0(11) . . ?
C9 C10 C11 122.4(11) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C6 C11 C10 117.6(10) . . ?
C6 C11 C14 121.5(10) . . ?
C10 C11 C14 120.6(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 122.6(11) . . ?
C20 C15 N2 121.7(11) . . ?
C16 C15 N2 115.5(10) . . ?
C17 C16 C15 118.3(12) . . ?
C17 C16 C21 119.2(12) . . ?
C15 C16 C21 122.5(10) . . ?
C18 C17 C16 119.2(13) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.7(11) . . ?
C17 C18 C22 120.2(14) . . ?
C19 C18 C22 117.9(14) . . ?
C18 C19 C20 118.9(12) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 118.8(12) . . ?
C15 C20 C23 121.3(12) . . ?
C19 C20 C23 119.8(12) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 123.6(9) . . ?
N3 C32 C31 122.7(10) . . ?
C33 C32 C31 113.6(9) . . ?
C34 C33 C32 129.8(10) . . ?
C34 C33 H33 115.1 . . ?
C32 C33 H33 115.1 . . ?
N4 C34 C33 123.6(9) . . ?
N4 C34 C35 120.1(9) . . ?
C33 C34 C35 116.3(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.8(10) . . ?
C41 C36 N3 120.9(10) . . ?
C37 C36 N3 118.3(9) . . ?
C38 C37 C36 117.7(11) . . ?
C38 C37 C42 122.0(11) . . ?
C36 C37 C42 120.2(10) . . ?
C39 C38 C37 125.0(12) . . ?
C39 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
C38 C39 C40 116.7(10) . . ?
C38 C39 C43 124.2(12) . . ?
C40 C39 C43 119.1(12) . . ?
C39 C40 C41 120.8(11) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 118.7(11) . . ?
C36 C41 C44 121.2(11) . . ?
C40 C41 C44 120.1(11) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 120.8(9) . . ?
C46 C45 C50 119.1(9) . . ?
N4 C45 C50 120.0(9) . . ?
C45 C46 C47 121.2(9) . . ?
C45 C46 C51 119.6(9) . . ?
C47 C46 C51 119.0(9) . . ?
C48 C47 C46 120.6(10) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 118.5(9) . . ?
C49 C48 C52 121.4(10) . . ?
C47 C48 C52 120.1(11) . . ?
C50 C49 C48 122.2(9) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C45 118.3(9) . . ?
C49 C50 C53 121.1(9) . . ?
C45 C50 C53 120.5(9) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 C63 122.7(9) . . ?
N5 C62 C61 120.7(9) . . ?
C63 C62 C61 116.5(9) . . ?
C64 C63 C62 129.1(9) . . ?
C64 C63 H63 115.5 . . ?
C62 C63 H63 115.5 . . ?
N6 C64 C63 126.2(9) . . ?
N6 C64 C65 118.0(8) . . ?
C63 C64 C65 115.8(9) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 118.5(9) . . ?
C67 C66 N5 122.1(9) . . ?
C71 C66 N5 118.8(8) . . ?
C68 C67 C66 117.5(11) . . ?
C68 C67 C72 124.3(10) . . ?
C66 C67 C72 118.1(10) . . ?
C69 C68 C67 124.3(10) . . ?
C69 C68 H68 117.8 . . ?
C67 C68 H68 117.8 . . ?
C70 C69 C68 117.8(10) . . ?
C70 C69 C73 122.9(11) . . ?
C68 C69 C73 119.1(11) . . ?
C69 C70 C71 123.5(11) . . ?
C69 C70 H70 118.3 . . ?
C71 C70 H70 118.3 . . ?
C70 C71 C66 118.3(9) . . ?
C70 C71 C74 123.7(10) . . ?
C66 C71 C74 118.0(9) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 119.9(9) . . ?
C76 C75 N6 121.0(10) . . ?
C80 C75 N6 119.0(9) . . ?
C75 C76 C77 118.1(12) . . ?
C75 C76 C81 120.1(10) . . ?
C77 C76 C81 121.7(11) . . ?
C78 C77 C76 124.0(12) . . ?
C78 C77 H77 118.0 . . ?
C76 C77 H77 118.0 . . ?
C77 C78 C79 116.6(11) . . ?
C77 C78 C82 119.1(15) . . ?
C79 C78 C82 124.3(16) . . ?
C78 C79 C80 122.2(12) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C75 C80 C79 118.9(11) . . ?
C75 C80 C83 121.1(9) . . ?
C79 C80 C83 119.9(11) . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7 C92 C93 124.5(9) . . ?
N7 C92 C91 120.5(11) . . ?
C93 C92 C91 115.0(9) . . ?
C94 C93 C92 128.5(9) . . ?
C94 C93 H93 115.8 . . ?
C92 C93 H93 115.8 . . ?
N8 C94 C93 124.7(10) . . ?
N8 C94 C95 116.3(9) . . ?
C93 C94 C95 119.1(9) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C96 C97 122.5(16) . . ?
C101 C96 N7 119.1(12) . . ?
C97 C96 N7 117.6(15) . . ?
C96 C97 C102 122.9(16) . . ?
C96 C97 C98 110(2) . . ?
C102 C97 C98 126.7(18) . . ?
C99 C98 C97 124.4(19) . . ?
C99 C98 H98 117.8 . . ?
C97 C98 H98 117.8 . . ?
C100 C99 C98 116(3) . . ?
C100 C99 C103 133(3) . . ?
C98 C99 C103 110(3) . . ?
C99 C100 C101 128(2) . . ?
C99 C100 H100 116.0 . . ?
C101 C100 H100 116.0 . . ?
C96 C101 C100 118.9(17) . . ?
C96 C101 C104 122.3(13) . . ?
C100 C101 C104 118.8(18) . . ?
C97 C102 H10A 109.5 . . ?
C97 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C97 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C99 C103 H10D 109.5 . . ?
C99 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C99 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C110 C105 C106 122.0(11) . . ?
C110 C105 N8 117.7(10) . . ?
C106 C105 N8 120.0(11) . . ?
C105 C106 C107 118.7(13) . . ?
C105 C106 C111 121.7(11) . . ?
C107 C106 C111 119.5(12) . . ?
C108 C107 C106 119.3(12) . . ?
C108 C107 H107 120.4 . . ?
C106 C107 H107 120.4 . . ?
C109 C108 C107 121.9(12) . . ?
C109 C108 C112 118.0(17) . . ?
C107 C108 C112 120.1(15) . . ?
C108 C109 C110 120.7(14) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C105 C110 C109 117.2(11) . . ?
C105 C110 C113 123.1(10) . . ?
C109 C110 C113 119.7(13) . . ?
C106 C111 H11A 109.5 . . ?
C106 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C106 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C108 C112 H11D 109.5 . . ?
C108 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C108 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N9 C122 C121 124.7(10) . . ?
N9 C122 C123 119.1(10) . . ?
C121 C122 C123 116.0(10) . . ?
C124 C123 C122 130.0(10) . . ?
C124 C123 H123 115.0 . . ?
C122 C123 H123 115.0 . . ?
N10 C124 C123 124.6(10) . . ?
N10 C124 C125 120.7(11) . . ?
C123 C124 C125 114.7(9) . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C127 C126 C131 122.1(12) . . ?
C127 C126 N9 118.8(12) . . ?
C131 C126 N9 118.8(9) . . ?
C126 C127 C128 117.7(15) . . ?
C126 C127 C132 121.6(12) . . ?
C128 C127 C132 120.7(12) . . ?
C129 C128 C127 120.5(12) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C130 C129 C128 118.9(13) . . ?
C130 C129 C133 125.1(17) . . ?
C128 C129 C133 115.8(14) . . ?
C131 C130 C129 121.3(16) . . ?
C131 C130 H130 119.3 . . ?
C129 C130 H130 119.3 . . ?
C130 C131 C126 119.5(12) . . ?
C130 C131 C134 118.9(13) . . ?
C126 C131 C134 121.6(10) . . ?
C127 C132 H13D 109.5 . . ?
C127 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C127 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C129 C133 H13G 109.5 . . ?
C129 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C129 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C131 C134 H13J 109.5 . . ?
C131 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C131 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C136 C135 C140 119.2(10) . . ?
C136 C135 N10 121.2(10) . . ?
C140 C135 N10 119.6(9) . . ?
C135 C136 C137 119.7(10) . . ?
C135 C136 C141 121.1(11) . . ?
C137 C136 C141 119.1(10) . . ?
C138 C137 C136 122.3(11) . . ?
C138 C137 H137 118.8 . . ?
C136 C137 H137 118.8 . . ?
C137 C138 C139 119.6(12) . . ?
C137 C138 C142 122.7(12) . . ?
C139 C138 C142 117.6(12) . . ?
C138 C139 C140 118.0(11) . . ?
C138 C139 H139 121.0 . . ?
C140 C139 H139 121.0 . . ?
C135 C140 C139 121.1(10) . . ?
C135 C140 C143 120.7(10) . . ?
C139 C140 C143 118.2(10) . . ?
C136 C141 H14D 109.5 . . ?
C136 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C136 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C138 C142 H14G 109.5 . . ?
C138 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C138 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C140 C143 H14J 109.5 . . ?
C140 C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
C140 C143 H14L 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C152 C151 H15A 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C152 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
N11 C152 C153 122.6(9) . . ?
N11 C152 C151 120.1(10) . . ?
C153 C152 C151 117.2(9) . . ?
C152 C153 C154 129.2(10) . . ?
C152 C153 H153 115.4 . . ?
C154 C153 H153 115.4 . . ?
N12 C154 C153 125.5(11) . . ?
N12 C154 C155 116.2(10) . . ?
C153 C154 C155 118.2(9) . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C161 C156 C157 120.7(13) . . ?
C161 C156 N11 120.5(10) . . ?
C157 C156 N11 118.1(13) . . ?
C156 C157 C158 113.6(17) . . ?
C156 C157 C162 120.4(14) . . ?
C158 C157 C162 126.0(15) . . ?
C159 C158 C157 127(2) . . ?
C159 C158 H158 116.6 . . ?
C157 C158 H158 116.6 . . ?
C158 C159 C160 114(2) . . ?
C158 C159 C163 116(3) . . ?
C160 C159 C163 129(3) . . ?
C161 C160 C159 125(2) . . ?
C161 C160 H160 117.4 . . ?
C159 C160 H160 117.4 . . ?
C160 C161 C156 119.0(14) . . ?
C160 C161 C164 122.5(16) . . ?
C156 C161 C164 118.4(13) . . ?
C157 C162 H16A 109.5 . . ?
C157 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C157 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C159 C163 H16D 109.5 . . ?
C159 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C159 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C166 C165 C170 120.4(10) . . ?
C166 C165 N12 121.0(9) . . ?
C170 C165 N12 118.3(9) . . ?
C165 C166 C167 119.1(11) . . ?
C165 C166 C171 121.6(10) . . ?
C167 C166 C171 119.2(10) . . ?
C168 C167 C166 122.3(11) . . ?
C168 C167 H167 118.8 . . ?
C166 C167 H167 118.8 . . ?
C167 C168 C169 118.3(10) . . ?
C167 C168 C172 120.8(13) . . ?
C169 C168 C172 120.8(13) . . ?
C170 C169 C168 120.8(11) . . ?
C170 C169 H169 119.6 . . ?
C168 C169 H169 119.6 . . ?
C169 C170 C165 119.0(10) . . ?
C169 C170 C173 120.5(11) . . ?
C165 C170 C173 120.5(9) . . ?
C166 C171 H17A 109.5 . . ?
C166 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C166 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C168 C172 H17D 109.5 . . ?
C168 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C168 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C170 C173 H17G 109.5 . . ?
C170 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C170 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C186 C181 C185 119.6(7) . . ?
C186 C181 C182 119.9(7) . . ?
C185 C181 C182 108.0(7) . . ?
C186 C181 Mg1 149.8(6) . . ?
C185 C181 Mg1 74.8(5) . . ?
C182 C181 Mg1 73.8(5) . . ?
C183 C182 C189 123.3(8) . . ?
C183 C182 C181 107.7(7) . . ?
C189 C182 C181 119.5(8) . . ?
C183 C182 Mg1 73.3(5) . . ?
C189 C182 Mg1 148.4(6) . . ?
C181 C182 Mg1 71.8(5) . . ?
C192 C183 C182 117.8(8) . . ?
C192 C183 C184 121.4(8) . . ?
C182 C183 C184 109.7(7) . . ?
C192 C183 Mg1 150.4(6) . . ?
C182 C183 Mg1 73.2(5) . . ?
C184 C183 Mg1 73.7(5) . . ?
C195 C184 C183 121.8(8) . . ?
C195 C184 C185 117.7(8) . . ?
C183 C184 C185 107.6(7) . . ?
C195 C184 Mg1 152.4(6) . . ?
C183 C184 Mg1 72.8(5) . . ?
C185 C184 Mg1 73.2(5) . . ?
C198 C185 C181 120.8(8) . . ?
C198 C185 C184 121.1(8) . . ?
C181 C185 C184 106.9(7) . . ?
C198 C185 Mg1 152.0(7) . . ?
C181 C185 Mg1 71.0(5) . . ?
C184 C185 Mg1 72.4(5) . . ?
C181 C186 C200 119.2(7) . . ?
C181 C186 C187 118.7(8) . . ?
C200 C186 C187 107.1(7) . . ?
C181 C186 Mg2 151.5(6) . . ?
C200 C186 Mg2 72.9(5) . . ?
C187 C186 Mg2 76.8(5) . . ?
C188 C187 C201 120.1(8) . . ?
C188 C187 C186 121.7(8) . . ?
C201 C187 C186 108.7(7) . . ?
C188 C187 Mg2 151.8(6) . . ?
C201 C187 Mg2 73.4(5) . . ?
C186 C187 Mg2 69.0(5) . . ?
C204 C188 C189 109.5(8) . . ?
C204 C188 C187 119.4(8) . . ?
C189 C188 C187 118.4(8) . . ?
C188 C189 C182 121.7(8) . . ?
C188 C189 C190 107.6(8) . . ?
C182 C189 C190 116.9(8) . . ?
C205 C190 C191 122.9(8) . . ?
C205 C190 C189 107.0(8) . . ?
C191 C190 C189 119.8(8) . . ?
C192 C191 C190 121.1(8) . . ?
C192 C191 C208 107.2(8) . . ?
C190 C191 C208 118.6(8) . . ?
C191 C192 C183 120.9(9) . . ?
C191 C192 C193 109.2(8) . . ?
C183 C192 C193 117.5(8) . . ?
C209 C193 C194 118.4(8) . . ?
C209 C193 C192 107.5(8) . . ?
C194 C193 C192 120.7(8) . . ?
C209 C193 Mg5 79.3(5) . . ?
C194 C193 Mg5 69.6(5) . . ?
C192 C193 Mg5 158.7(6) . . ?
C193 C194 C212 120.2(8) . . ?
C193 C194 C195 120.6(8) . . ?
C212 C194 C195 109.1(8) . . ?
C193 C194 Mg5 76.6(5) . . ?
C212 C194 Mg5 74.8(5) . . ?
C195 C194 Mg5 151.4(7) . . ?
C184 C195 C196 121.5(8) . . ?
C184 C195 C194 117.8(7) . . ?
C196 C195 C194 106.1(8) . . ?
C197 C196 C213 119.9(8) . . ?
C197 C196 C195 120.2(8) . . ?
C213 C196 C195 110.0(8) . . ?
C196 C197 C216 120.3(8) . . ?
C196 C197 C198 119.6(8) . . ?
C216 C197 C198 107.3(8) . . ?
C199 C198 C185 119.8(8) . . ?
C199 C198 C197 108.7(8) . . ?
C185 C198 C197 119.7(8) . . ?
C198 C199 C200 120.8(7) . . ?
C198 C199 C217 109.6(8) . . ?
C200 C199 C217 116.2(8) . . ?
C220 C200 C199 122.3(7) . . ?
C220 C200 C186 108.5(7) . . ?
C199 C200 C186 119.6(8) . . ?
C220 C200 Mg2 74.6(5) . . ?
C199 C200 Mg2 147.6(6) . . ?
C186 C200 Mg2 72.3(5) . . ?
C202 C201 C220 120.7(8) . . ?
C202 C201 C187 119.7(8) . . ?
C220 C201 C187 106.5(8) . . ?
C202 C201 Mg2 153.9(6) . . ?
C220 C201 Mg2 70.9(5) . . ?
C187 C201 Mg2 73.1(5) . . ?
C201 C202 C203 119.3(8) . . ?
C201 C202 C222 119.3(7) . . ?
C203 C202 C222 107.4(8) . . ?
C204 C203 C224 119.7(8) . . ?
C204 C203 C202 120.4(8) . . ?
C224 C203 C202 108.7(7) . . ?
C188 C204 C203 121.0(8) . . ?
C188 C204 C205 107.2(8) . . ?
C203 C204 C205 120.1(8) . . ?
C190 C205 C206 118.6(8) . . ?
C190 C205 C204 108.7(8) . . ?
C206 C205 C204 119.7(8) . . ?
C207 C206 C225 108.8(7) . . ?
C207 C206 C205 120.0(8) . . ?
C225 C206 C205 119.7(8) . . ?
C207 C206 Mg4 72.4(5) . . ?
C225 C206 Mg4 70.4(5) . . ?
C205 C206 Mg4 154.4(6) . . ?
C206 C207 C208 120.8(8) . . ?
C206 C207 C227 106.8(7) . . ?
C208 C207 C227 120.0(7) . . ?
C206 C207 Mg4 74.9(5) . . ?
C208 C207 Mg4 153.8(6) . . ?
C227 C207 Mg4 68.0(4) . . ?
C207 C208 C209 120.2(8) . . ?
C207 C208 C191 119.1(8) . . ?
C209 C208 C191 108.0(8) . . ?
C193 C209 C208 108.0(8) . . ?
C193 C209 C210 122.3(8) . . ?
C208 C209 C210 118.8(8) . . ?
C193 C209 Mg5 68.5(5) . . ?
C208 C209 Mg5 158.6(6) . . ?
C210 C209 Mg5 77.7(5) . . ?
C228 C210 C209 121.9(8) . . ?
C228 C210 C211 109.7(7) . . ?
C209 C210 C211 117.0(8) . . ?
C228 C210 Mg5 161.8(6) . . ?
C209 C210 Mg5 71.0(5) . . ?
C211 C210 Mg5 70.1(5) . . ?
C212 C211 C230 123.0(8) . . ?
C212 C211 C210 121.0(8) . . ?
C230 C211 C210 106.0(8) . . ?
C212 C211 Mg5 67.9(5) . . ?
C230 C211 Mg5 158.5(7) . . ?
C210 C211 Mg5 78.4(5) . . ?
C211 C212 C194 121.1(7) . . ?
C211 C212 C213 119.9(8) . . ?
C194 C212 C213 108.3(8) . . ?
C211 C212 Mg5 80.5(5) . . ?
C194 C212 Mg5 70.9(5) . . ?
C213 C212 Mg5 151.6(6) . . ?
C214 C213 C196 120.5(8) . . ?
C214 C213 C212 118.8(8) . . ?
C196 C213 C212 106.4(7) . . ?
C213 C214 C231 120.5(8) . . ?
C213 C214 C215 119.6(8) . . ?
C231 C214 C215 106.4(8) . . ?
C213 C214 Mg6 152.5(6) . . ?
C231 C214 Mg6 70.1(5) . . ?
C215 C214 Mg6 75.8(5) . . ?
C216 C215 C233 121.6(8) . . ?
C216 C215 C214 119.3(8) . . ?
C233 C215 C214 108.9(8) . . ?
C216 C215 Mg6 153.0(6) . . ?
C233 C215 Mg6 71.9(5) . . ?
C214 C215 Mg6 70.3(5) . . ?
C215 C216 C197 120.2(8) . . ?
C215 C216 C217 117.1(8) . . ?
C197 C216 C217 109.7(7) . . ?
C218 C217 C216 121.0(8) . . ?
C218 C217 C199 122.3(7) . . ?
C216 C217 C199 104.6(7) . . ?
C217 C218 C219 119.7(8) . . ?
C217 C218 C234 119.6(8) . . ?
C219 C218 C234 109.6(8) . . ?
C218 C219 C221 107.5(8) . . ?
C218 C219 C220 120.3(8) . . ?
C221 C219 C220 118.6(8) . . ?
C200 C220 C219 119.2(8) . . ?
C200 C220 C201 109.2(7) . . ?
C219 C220 C201 120.2(8) . . ?
C200 C220 Mg2 71.5(5) . . ?
C219 C220 Mg2 150.7(6) . . ?
C201 C220 Mg2 75.3(5) . . ?
C219 C221 C222 120.6(8) . . ?
C219 C221 C235 108.4(8) . . ?
C222 C221 C235 120.3(8) . . ?
C219 C221 Mg3 158.0(6) . . ?
C222 C221 Mg3 69.1(5) . . ?
C235 C221 Mg3 78.3(5) . . ?
C223 C222 C221 118.9(8) . . ?
C223 C222 C202 109.2(7) . . ?
C221 C222 C202 120.5(8) . . ?
C223 C222 Mg3 72.8(5) . . ?
C221 C222 Mg3 77.3(5) . . ?
C202 C222 Mg3 153.3(6) . . ?
C237 C223 C222 120.7(7) . . ?
C237 C223 C224 120.4(8) . . ?
C222 C223 C224 106.8(7) . . ?
C237 C223 Mg3 78.4(5) . . ?
C222 C223 Mg3 72.9(5) . . ?
C224 C223 Mg3 154.0(6) . . ?
C225 C224 C203 121.2(8) . . ?
C225 C224 C223 117.5(7) . . ?
C203 C224 C223 107.8(7) . . ?
C224 C225 C206 119.6(8) . . ?
C224 C225 C226 121.9(7) . . ?
C206 C225 C226 107.8(8) . . ?
C224 C225 Mg4 150.0(6) . . ?
C206 C225 Mg4 76.4(5) . . ?
C226 C225 Mg4 69.0(5) . . ?
C238 C226 C227 120.8(8) . . ?
C238 C226 C225 119.8(8) . . ?
C227 C226 C225 108.2(8) . . ?
C238 C226 Mg4 146.8(6) . . ?
C227 C226 Mg4 73.4(4) . . ?
C225 C226 Mg4 76.6(5) . . ?
C226 C227 C228 120.7(7) . . ?
C226 C227 C207 108.3(8) . . ?
C228 C227 C207 119.2(8) . . ?
C226 C227 Mg4 71.9(5) . . ?
C228 C227 Mg4 148.4(6) . . ?
C207 C227 Mg4 77.4(4) . . ?
C210 C228 C227 119.8(8) . . ?
C210 C228 C229 107.3(7) . . ?
C227 C228 C229 118.8(8) . . ?
C239 C229 C230 121.8(7) . . ?
C239 C229 C228 119.5(8) . . ?
C230 C229 C228 107.6(8) . . ?
C211 C230 C231 117.2(8) . . ?
C211 C230 C229 109.1(7) . . ?
C231 C230 C229 118.4(8) . . ?
C232 C231 C230 120.6(8) . . ?
C232 C231 C214 109.0(7) . . ?
C230 C231 C214 120.3(8) . . ?
C232 C231 Mg6 72.8(5) . . ?
C230 C231 Mg6 147.7(6) . . ?
C214 C231 Mg6 75.0(4) . . ?
C231 C232 C240 121.0(7) . . ?
C231 C232 C233 108.5(7) . . ?
C240 C232 C233 118.2(8) . . ?
C231 C232 Mg6 73.0(5) . . ?
C240 C232 Mg6 149.2(6) . . ?
C233 C232 Mg6 76.3(4) . . ?
C234 C233 C215 120.0(8) . . ?
C234 C233 C232 121.7(7) . . ?
C215 C233 C232 107.1(7) . . ?
C234 C233 Mg6 151.6(6) . . ?
C215 C233 Mg6 75.1(5) . . ?
C232 C233 Mg6 68.9(4) . . ?
C233 C234 C218 120.6(8) . . ?
C233 C234 C235 118.4(8) . . ?
C218 C234 C235 107.3(7) . . ?
C236 C235 C221 120.6(7) . . ?
C236 C235 C234 121.0(8) . . ?
C221 C235 C234 107.2(8) . . ?
C236 C235 Mg3 75.4(5) . . ?
C221 C235 Mg3 69.3(5) . . ?
C234 C235 Mg3 159.4(6) . . ?
C235 C236 C240 121.2(7) . . ?
C235 C236 C237 119.5(8) . . ?
C240 C236 C237 107.0(8) . . ?
C235 C236 Mg3 74.2(5) . . ?
C240 C236 Mg3 161.0(6) . . ?
C237 C236 Mg3 69.5(5) . . ?
C223 C237 C238 120.5(7) . . ?
C223 C237 C236 119.9(8) . . ?
C238 C237 C236 108.1(8) . . ?
C223 C237 Mg3 68.5(5) . . ?
C238 C237 Mg3 159.9(7) . . ?
C236 C237 Mg3 78.1(5) . . ?
C226 C238 C237 119.9(8) . . ?
C226 C238 C239 118.9(8) . . ?
C237 C238 C239 108.3(7) . . ?
C229 C239 C238 121.2(7) . . ?
C229 C239 C240 119.2(7) . . ?
C238 C239 C240 107.2(8) . . ?
C236 C240 C232 119.5(8) . . ?
C236 C240 C239 109.4(7) . . ?
C232 C240 C239 119.0(8) . . ?
C242 C241 H24A 109.5 . . ?
C242 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C242 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
N13 C242 C243 124.2(10) . . ?
N13 C242 C241 118.7(10) . . ?
C243 C242 C241 117.1(10) . . ?
C242 C243 C244 132.2(11) . . ?
C242 C243 H243 113.9 . . ?
C244 C243 H243 113.9 . . ?
N14 C244 C243 122.5(10) . . ?
N14 C244 C245 121.3(11) . . ?
C243 C244 C245 116.1(10) . . ?
C244 C245 H24D 109.5 . . ?
C244 C245 H24E 109.5 . . ?
H24D C245 H24E 109.5 . . ?
C244 C245 H24F 109.5 . . ?
H24D C245 H24F 109.5 . . ?
H24E C245 H24F 109.5 . . ?
C251 C246 C247 121.2(11) . . ?
C251 C246 N13 116.6(10) . . ?
C247 C246 N13 122.1(11) . . ?
C246 C247 C248 119.2(12) . . ?
C246 C247 C252 119.6(11) . . ?
C248 C247 C252 121.2(11) . . ?
C249 C248 C247 122.0(12) . . ?
C249 C248 H248 119.0 . . ?
C247 C248 H248 119.0 . . ?
C248 C249 C250 117.3(12) . . ?
C248 C249 C253 119.5(14) . . ?
C250 C249 C253 123.1(14) . . ?
C251 C250 C249 121.4(13) . . ?
C251 C250 H250 119.3 . . ?
C249 C250 H250 119.3 . . ?
C246 C251 C250 118.8(11) . . ?
C246 C251 C254 122.7(11) . . ?
C250 C251 C254 118.5(12) . . ?
C247 C252 H25A 109.5 . . ?
C247 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C247 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C249 C253 H25D 109.5 . . ?
C249 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C249 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C260 C255 C256 120.0(10) . . ?
C260 C255 N14 119.8(9) . . ?
C256 C255 N14 120.2(9) . . ?
C257 C256 C255 117.2(10) . . ?
C257 C256 C261 120.8(10) . . ?
C255 C256 C261 122.0(10) . . ?
C258 C257 C256 122.9(10) . . ?
C258 C257 H257 118.5 . . ?
C256 C257 H257 118.5 . . ?
C259 C258 C257 117.8(10) . . ?
C259 C258 C262 122.0(11) . . ?
C257 C258 C262 120.2(11) . . ?
C260 C259 C258 122.7(11) . . ?
C260 C259 H259 118.6 . . ?
C258 C259 H259 118.6 . . ?
C259 C260 C255 119.2(10) . . ?
C259 C260 C263 120.9(10) . . ?
C255 C260 C263 119.8(10) . . ?
C256 C261 H26A 109.5 . . ?
C256 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C256 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C258 C262 H26D 109.5 . . ?
C258 C262 H26E 109.5 . . ?
H26D C262 H26E 109.5 . . ?
C258 C262 H26F 109.5 . . ?
H26D C262 H26F 109.5 . . ?
H26E C262 H26F 109.5 . . ?
C260 C263 H26G 109.5 . . ?
C260 C263 H26H 109.5 . . ?
H26G C263 H26H 109.5 . . ?
C260 C263 H26I 109.5 . . ?
H26G C263 H26I 109.5 . . ?
H26H C263 H26I 109.5 . . ?
C272 C271 H27A 109.5 . . ?
C272 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C272 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
N15 C272 C273 124.1(11) . . ?
N15 C272 C271 119.1(11) . . ?
C273 C272 C271 116.5(12) . . ?
C274 C273 C272 129.5(12) . . ?
C274 C273 H273 115.2 . . ?
C272 C273 H273 115.2 . . ?
N16 C274 C273 126.0(10) . . ?
N16 C274 C275 117.4(10) . . ?
C273 C274 C275 116.5(11) . . ?
C274 C275 H27D 109.5 . . ?
C274 C275 H27E 109.5 . . ?
H27D C275 H27E 109.5 . . ?
C274 C275 H27F 109.5 . . ?
H27D C275 H27F 109.5 . . ?
H27E C275 H27F 109.5 . . ?
C281 C276 C277 121.7(9) . . ?
C281 C276 N15 120.0(9) . . ?
C277 C276 N15 118.1(9) . . ?
C278 C277 C276 118.7(9) . . ?
C278 C277 C282 120.6(10) . . ?
C276 C277 C282 120.5(9) . . ?
C277 C278 C279 122.8(10) . . ?
C277 C278 H278 118.6 . . ?
C279 C278 H278 118.6 . . ?
C278 C279 C280 117.8(9) . . ?
C278 C279 C283 121.8(11) . . ?
C280 C279 C283 120.3(9) . . ?
C279 C280 C281 121.8(9) . . ?
C279 C280 H280 119.1 . . ?
C281 C280 H280 119.1 . . ?
C276 C281 C280 117.0(10) . . ?
C276 C281 C284 123.0(9) . . ?
C280 C281 C284 120.0(10) . . ?
C277 C282 H28A 109.5 . . ?
C277 C282 H28B 109.5 . . ?
H28A C282 H28B 109.5 . . ?
C277 C282 H28C 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
C279 C283 H28D 109.5 . . ?
C279 C283 H28E 109.5 . . ?
H28D C283 H28E 109.5 . . ?
C279 C283 H28F 109.5 . . ?
H28D C283 H28F 109.5 . . ?
H28E C283 H28F 109.5 . . ?
C281 C284 H28G 109.5 . . ?
C281 C284 H28H 109.5 . . ?
H28G C284 H28H 109.5 . . ?
C281 C284 H28I 109.5 . . ?
H28G C284 H28I 109.5 . . ?
H28H C284 H28I 109.5 . . ?
C286 C285 C290 121.0(11) . . ?
C286 C285 N16 120.3(11) . . ?
C290 C285 N16 118.7(12) . . ?
C285 C286 C287 116.1(13) . . ?
C285 C286 C291 119.8(10) . . ?
C287 C286 C291 124.0(13) . . ?
C288 C287 C286 123.0(15) . . ?
C288 C287 H287 118.5 . . ?
C286 C287 H287 118.5 . . ?
C287 C288 C289 119.4(13) . . ?
C287 C288 C292 119.0(17) . . ?
C289 C288 C292 121.6(15) . . ?
C288 C289 C290 120.1(15) . . ?
C288 C289 H289 120.0 . . ?
C290 C289 H289 120.0 . . ?
C285 C290 C289 119.8(14) . . ?
C285 C290 C293 120.7(12) . . ?
C289 C290 C293 119.4(14) . . ?
C286 C291 H29A 109.5 . . ?
C286 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C286 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C288 C292 H29D 109.5 . . ?
C288 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C288 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C290 C293 H29G 109.5 . . ?
C290 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C290 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
N17 C302 C303 123.4(10) . . ?
N17 C302 C301 119.0(10) . . ?
C303 C302 C301 117.6(10) . . ?
C302 C303 C304 131.1(10) . . ?
C302 C303 H303 114.4 . . ?
C304 C303 H303 114.4 . . ?
N18 C304 C303 124.4(10) . . ?
N18 C304 C305 120.3(10) . . ?
C303 C304 C305 115.3(10) . . ?
C304 C305 H30D 109.5 . . ?
C304 C305 H30E 109.5 . . ?
H30D C305 H30E 109.5 . . ?
C304 C305 H30F 109.5 . . ?
H30D C305 H30F 109.5 . . ?
H30E C305 H30F 109.5 . . ?
C311 C306 N17 120.7(10) . . ?
C311 C306 C307 121.1(10) . . ?
N17 C306 C307 118.2(10) . . ?
C306 C307 C308 115.8(12) . . ?
C306 C307 C312 119.1(11) . . ?
C308 C307 C312 125.0(13) . . ?
C309 C308 C307 123.0(13) . . ?
C309 C308 H308 118.5 . . ?
C307 C308 H308 118.5 . . ?
C310 C309 C308 117.5(13) . . ?
C310 C309 C313 122.4(18) . . ?
C308 C309 C313 119.7(17) . . ?
C309 C310 C311 124.1(14) . . ?
C309 C310 H310 118.0 . . ?
C311 C310 H310 118.0 . . ?
C306 C311 C310 118.4(12) . . ?
C306 C311 C314 121.9(9) . . ?
C310 C311 C314 119.7(12) . . ?
C307 C312 H31D 109.5 . . ?
C307 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C307 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C309 C313 H31G 109.5 . . ?
C309 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C309 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C311 C314 H31J 109.5 . . ?
C311 C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
C311 C314 H31L 109.5 . . ?
H31J C314 H31L 109.5 . . ?
H31K C314 H31L 109.5 . . ?
C320 C315 C316 122.0(11) . . ?
C320 C315 N18 117.8(11) . . ?
C316 C315 N18 119.9(12) . . ?
C317 C316 C315 117.7(14) . . ?
C317 C316 C321 120.5(13) . . ?
C315 C316 C321 121.8(11) . . ?
C318 C317 C316 122.7(13) . . ?
C318 C317 H317 118.6 . . ?
C316 C317 H317 118.6 . . ?
C317 C318 C319 117.0(12) . . ?
C317 C318 C322 120.0(15) . . ?
C319 C318 C322 123.0(17) . . ?
C318 C319 C320 121.8(14) . . ?
C318 C319 H319 119.1 . . ?
C320 C319 H319 119.1 . . ?
C315 C320 C319 118.7(12) . . ?
C315 C320 C323 126.2(11) . . ?
C319 C320 C323 115.1(13) . . ?
C316 C321 H32A 109.5 . . ?
C316 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C316 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C318 C322 H32D 109.5 . . ?
C318 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C318 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
C320 C323 H32G 109.5 . . ?
C320 C323 H32H 109.5 . . ?
H32G C323 H32H 109.5 . . ?
C320 C323 H32I 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
C332 C331 H33A 109.5 . . ?
C332 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C332 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
N19 C332 C333 123.4(9) . . ?
N19 C332 C331 120.9(10) . . ?
C333 C332 C331 115.6(9) . . ?
C332 C333 C334 130.7(9) . . ?
C332 C333 H333 114.6 . . ?
C334 C333 H333 114.6 . . ?
N20 C334 C333 120.7(9) . . ?
N20 C334 C335 120.4(10) . . ?
C333 C334 C335 118.9(9) . . ?
C334 C335 H33D 109.5 . . ?
C334 C335 H33E 109.5 . . ?
H33D C335 H33E 109.5 . . ?
C334 C335 H33F 109.5 . . ?
H33D C335 H33F 109.5 . . ?
H33E C335 H33F 109.5 . . ?
C341 C336 C337 122.0(10) . . ?
C341 C336 N19 121.4(10) . . ?
C337 C336 N19 116.3(10) . . ?
C336 C337 C338 117.3(11) . . ?
C336 C337 C342 123.8(11) . . ?
C338 C337 C342 118.9(11) . . ?
C339 C338 C337 120.6(12) . . ?
C339 C338 H338 119.7 . . ?
C337 C338 H338 119.7 . . ?
C338 C339 C340 119.2(12) . . ?
C338 C339 C343 120.9(12) . . ?
C340 C339 C343 120.0(13) . . ?
C339 C340 C341 123.3(12) . . ?
C339 C340 H340 118.3 . . ?
C341 C340 H340 118.3 . . ?
C336 C341 C340 117.5(11) . . ?
C336 C341 C344 120.4(11) . . ?
C340 C341 C344 122.0(11) . . ?
C337 C342 H34A 109.5 . . ?
C337 C342 H34B 109.5 . . ?
H34A C342 H34B 109.5 . . ?
C337 C342 H34C 109.5 . . ?
H34A C342 H34C 109.5 . . ?
H34B C342 H34C 109.5 . . ?
C339 C343 H34D 109.5 . . ?
C339 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C339 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C341 C344 H34G 109.5 . . ?
C341 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C341 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C346 C345 C350 120.9(12) . . ?
C346 C345 N20 122.6(12) . . ?
C350 C345 N20 115.7(10) . . ?
C345 C346 C347 121.6(16) . . ?
C345 C346 C351 118.6(13) . . ?
C347 C346 C351 119.7(15) . . ?
C346 C347 C348 119.5(16) . . ?
C346 C347 H347 120.2 . . ?
C348 C347 H347 120.2 . . ?
C347 C348 C349 119.1(17) . . ?
C347 C348 C352 121(2) . . ?
C349 C348 C352 120(3) . . ?
C348 C349 C350 119.7(17) . . ?
C348 C349 H349 120.2 . . ?
C350 C349 H349 120.2 . . ?
C345 C350 C349 119.0(13) . . ?
C345 C350 C353 124.8(12) . . ?
C349 C350 C353 116.1(14) . . ?
C346 C351 H35D 109.5 . . ?
C346 C351 H35E 109.5 . . ?
H35D C351 H35E 109.5 . . ?
C346 C351 H35F 109.5 . . ?
H35D C351 H35F 109.5 . . ?
H35E C351 H35F 109.5 . . ?
C348 C352 H35G 109.5 . . ?
C348 C352 H35H 109.5 . . ?
H35G C352 H35H 109.5 . . ?
C348 C352 H35I 109.5 . . ?
H35G C352 H35I 109.5 . . ?
H35H C352 H35I 109.5 . . ?
C350 C353 H35J 109.5 . . ?
C350 C353 H35K 109.5 . . ?
H35J C353 H35K 109.5 . . ?
C350 C353 H35L 109.5 . . ?
H35J C353 H35L 109.5 . . ?
H35K C353 H35L 109.5 . . ?
C362 C361 H36A 109.5 . . ?
C362 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C362 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
N21 C362 C363 123.1(9) . . ?
N21 C362 C361 118.0(9) . . ?
C363 C362 C361 119.0(9) . . ?
C364 C363 C362 130.7(10) . . ?
C364 C363 H363 114.7 . . ?
C362 C363 H363 114.7 . . ?
N22 C364 C363 125.1(10) . . ?
N22 C364 C365 118.2(9) . . ?
C363 C364 C365 116.7(9) . . ?
C364 C365 H36D 109.5 . . ?
C364 C365 H36E 109.5 . . ?
H36D C365 H36E 109.5 . . ?
C364 C365 H36F 109.5 . . ?
H36D C365 H36F 109.5 . . ?
H36E C365 H36F 109.5 . . ?
C371 C366 C367 124.2(10) . . ?
C371 C366 N21 117.8(9) . . ?
C367 C366 N21 117.9(9) . . ?
C366 C367 C368 113.6(10) . . ?
C366 C367 C372 122.4(10) . . ?
C368 C367 C372 124.0(10) . . ?
C369 C368 C367 125.2(11) . . ?
C369 C368 H368 117.4 . . ?
C367 C368 H368 117.4 . . ?
C368 C369 C370 118.6(10) . . ?
C368 C369 C373 124.2(12) . . ?
C370 C369 C373 117.3(12) . . ?
C369 C370 C371 121.8(10) . . ?
C369 C370 H370 119.1 . . ?
C371 C370 H370 119.1 . . ?
C366 C371 C370 116.5(10) . . ?
C366 C371 C374 123.0(9) . . ?
C370 C371 C374 120.5(10) . . ?
C367 C372 H37A 109.5 . . ?
C367 C372 H37B 109.5 . . ?
H37A C372 H37B 109.5 . . ?
C367 C372 H37C 109.5 . . ?
H37A C372 H37C 109.5 . . ?
H37B C372 H37C 109.5 . . ?
C369 C373 H37D 109.5 . . ?
C369 C373 H37E 109.5 . . ?
H37D C373 H37E 109.5 . . ?
C369 C373 H37F 109.5 . . ?
H37D C373 H37F 109.5 . . ?
H37E C373 H37F 109.5 . . ?
C371 C374 H37G 109.5 . . ?
C371 C374 H37H 109.5 . . ?
H37G C374 H37H 109.5 . . ?
C371 C374 H37I 109.5 . . ?
H37G C374 H37I 109.5 . . ?
H37H C374 H37I 109.5 . . ?
C380 C375 N22 122.2(9) . . ?
C380 C375 C376 119.6(9) . . ?
N22 C375 C376 117.9(9) . . ?
C377 C376 C375 115.5(10) . . ?
C377 C376 C381 124.1(10) . . ?
C375 C376 C381 120.4(10) . . ?
C378 C377 C376 124.2(11) . . ?
C378 C377 H377 117.9 . . ?
C376 C377 H377 117.9 . . ?
C377 C378 C379 118.4(10) . . ?
C377 C378 C382 121.1(12) . . ?
C379 C378 C382 120.4(12) . . ?
C378 C379 C380 122.5(12) . . ?
C378 C379 H379 118.8 . . ?
C380 C379 H379 118.8 . . ?
C375 C380 C379 119.7(10) . . ?
C375 C380 C383 119.2(10) . . ?
C379 C380 C383 121.1(11) . . ?
C376 C381 H38A 109.5 . . ?
C376 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C376 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C378 C382 H38D 109.5 . . ?
C378 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C378 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C380 C383 H38G 109.5 . . ?
C380 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C380 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C392 C391 H39A 109.5 . . ?
C392 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C392 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
N23 C392 C393 122.4(9) . . ?
N23 C392 C391 120.0(10) . . ?
C393 C392 C391 117.3(9) . . ?
C392 C393 C394 130.4(9) . . ?
C392 C393 H393 114.8 . . ?
C394 C393 H393 114.8 . . ?
N24 C394 C393 123.5(9) . . ?
N24 C394 C395 117.4(9) . . ?
C393 C394 C395 119.1(9) . . ?
C394 C395 H39D 109.5 . . ?
C394 C395 H39E 109.5 . . ?
H39D C395 H39E 109.5 . . ?
C394 C395 H39F 109.5 . . ?
H39D C395 H39F 109.5 . . ?
H39E C395 H39F 109.5 . . ?
C401 C396 C397 121.7(11) . . ?
C401 C396 N23 121.2(11) . . ?
C397 C396 N23 116.6(10) . . ?
C396 C397 C398 116.0(12) . . ?
C396 C397 C402 122.1(11) . . ?
C398 C397 C402 121.6(13) . . ?
C399 C398 C397 119.4(14) . . ?
C399 C398 H398 120.3 . . ?
C397 C398 H398 120.3 . . ?
C400 C399 C398 121.2(14) . . ?
C400 C399 C403 125.0(16) . . ?
C398 C399 C403 113.7(17) . . ?
C399 C400 C401 121.9(14) . . ?
C399 C400 H400 119.0 . . ?
C401 C400 H400 119.0 . . ?
C396 C401 C400 119.6(14) . . ?
C396 C401 C404 121.4(12) . . ?
C400 C401 C404 118.7(12) . . ?
C397 C402 H40A 109.5 . . ?
C397 C402 H40B 109.5 . . ?
H40A C402 H40B 109.5 . . ?
C397 C402 H40C 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
C399 C403 H40D 109.5 . . ?
C399 C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
C399 C403 H40F 109.5 . . ?
H40D C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C401 C404 H40G 109.5 . . ?
C401 C404 H40H 109.5 . . ?
H40G C404 H40H 109.5 . . ?
C401 C404 H40I 109.5 . . ?
H40G C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C406 C405 C410 118.7(10) . . ?
C406 C405 N24 118.6(9) . . ?
C410 C405 N24 122.4(10) . . ?
C407 C406 C405 119.9(10) . . ?
C407 C406 C411 121.2(11) . . ?
C405 C406 C411 118.9(10) . . ?
C406 C407 C408 122.8(12) . . ?
C406 C407 H407 118.6 . . ?
C408 C407 H407 118.6 . . ?
C409 C408 C407 116.4(11) . . ?
C409 C408 C412 120.7(13) . . ?
C407 C408 C412 122.9(13) . . ?
C410 C409 C408 121.8(12) . . ?
C410 C409 H409 119.1 . . ?
C408 C409 H409 119.1 . . ?
C409 C410 C405 120.5(11) . . ?
C409 C410 C413 120.9(10) . . ?
C405 C410 C413 118.6(10) . . ?
C406 C411 H41A 109.5 . . ?
C406 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C406 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C408 C412 H41D 109.5 . . ?
C408 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C408 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C410 C413 H41G 109.5 . . ?
C410 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
C410 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
C426 C421 C422 121.5(8) . . ?
C426 C421 C425 118.3(8) . . ?
C422 C421 C425 105.1(8) . . ?
C426 C421 Mg7 152.4(7) . . ?
C422 C421 Mg7 75.0(5) . . ?
C425 C421 Mg7 72.1(5) . . ?
C423 C422 C429 121.6(8) . . ?
C423 C422 C421 110.3(8) . . ?
C429 C422 C421 118.1(8) . . ?
C423 C422 Mg7 74.4(5) . . ?
C429 C422 Mg7 151.0(6) . . ?
C421 C422 Mg7 70.4(5) . . ?
C422 C423 C424 108.4(8) . . ?
C422 C423 C432 120.0(8) . . ?
C424 C423 C432 120.5(8) . . ?
C422 C423 Mg7 72.7(5) . . ?
C424 C423 Mg7 71.6(5) . . ?
C432 C423 Mg7 152.1(7) . . ?
C435 C424 C425 120.4(8) . . ?
C435 C424 C423 121.2(8) . . ?
C425 C424 C423 107.1(7) . . ?
C435 C424 Mg7 150.7(6) . . ?
C425 C424 Mg7 70.9(5) . . ?
C423 C424 Mg7 74.3(5) . . ?
C438 C425 C424 118.7(8) . . ?
C438 C425 C421 121.6(8) . . ?
C424 C425 C421 109.1(7) . . ?
C438 C425 Mg7 149.3(6) . . ?
C424 C425 Mg7 74.7(5) . . ?
C421 C425 Mg7 72.4(5) . . ?
C421 C426 C440 121.3(8) . . ?
C421 C426 C427 118.9(8) . . ?
C440 C426 C427 107.6(7) . . ?
C421 C426 Mg8 150.0(6) . . ?
C440 C426 Mg8 74.2(5) . . ?
C427 C426 Mg8 73.5(5) . . ?
C428 C427 C441 119.5(8) . . ?
C428 C427 C426 121.9(8) . . ?
C441 C427 C426 108.2(7) . . ?
C428 C427 Mg8 150.1(6) . . ?
C441 C427 Mg8 73.4(5) . . ?
C426 C427 Mg8 71.9(5) . . ?
C444 C428 C427 121.0(8) . . ?
C444 C428 C429 108.9(8) . . ?
C427 C428 C429 118.6(7) . . ?
C428 C429 C422 120.7(8) . . ?
C428 C429 C430 107.9(8) . . ?
C422 C429 C430 116.9(8) . . ?
C431 C430 C445 120.1(8) . . ?
C431 C430 C429 121.7(7) . . ?
C445 C430 C429 106.1(8) . . ?
C430 C431 C448 120.6(8) . . ?
C430 C431 C432 120.0(8) . . ?
C448 C431 C432 108.2(7) . . ?
C431 C432 C423 119.7(8) . . ?
C431 C432 C433 108.6(7) . . ?
C423 C432 C433 116.5(8) . . ?
C434 C433 C449 120.9(8) . . ?
C434 C433 C432 122.0(8) . . ?
C449 C433 C432 106.0(7) . . ?
C434 C433 Mg11 79.1(5) . . ?
C449 C433 Mg11 73.4(5) . . ?
C432 C433 Mg11 150.8(6) . . ?
C433 C434 C435 121.0(8) . . ?
C433 C434 C452 118.6(8) . . ?
C435 C434 C452 109.7(7) . . ?
C433 C434 Mg11 68.3(5) . . ?
C435 C434 Mg11 157.7(6) . . ?
C452 C434 Mg11 78.0(5) . . ?
C424 C435 C436 119.4(8) . . ?
C424 C435 C434 118.6(8) . . ?
C436 C435 C434 107.7(8) . . ?
C437 C436 C435 120.9(8) . . ?
C437 C436 C453 119.8(8) . . ?
C435 C436 C453 108.7(8) . . ?
C436 C437 C456 121.4(9) . . ?
C436 C437 C438 119.8(8) . . ?
C456 C437 C438 106.8(8) . . ?
C425 C438 C437 120.8(8) . . ?
C425 C438 C439 118.8(8) . . ?
C437 C438 C439 109.4(7) . . ?
C440 C439 C438 120.5(8) . . ?
C440 C439 C457 118.1(7) . . ?
C438 C439 C457 107.0(8) . . ?
C439 C440 C426 119.4(8) . . ?
C439 C440 C460 121.0(8) . . ?
C426 C440 C460 108.9(7) . . ?
C439 C440 Mg8 150.4(6) . . ?
C426 C440 Mg8 71.8(5) . . ?
C460 C440 Mg8 74.0(5) . . ?
C442 C441 C427 119.2(8) . . ?
C442 C441 C460 120.4(8) . . ?
C427 C441 C460 108.3(7) . . ?
C442 C441 Mg8 151.4(6) . . ?
C427 C441 Mg8 72.5(5) . . ?
C460 C441 Mg8 74.0(5) . . ?
C462 C442 C441 118.5(7) . . ?
C462 C442 C443 109.5(7) . . ?
C441 C442 C443 119.5(8) . . ?
C444 C443 C442 121.5(7) . . ?
C444 C443 C464 119.8(8) . . ?
C442 C443 C464 107.6(7) . . ?
C443 C444 C428 119.2(8) . . ?
C443 C444 C445 120.3(8) . . ?
C428 C444 C445 108.3(8) . . ?
C446 C445 C444 120.4(8) . . ?
C446 C445 C430 119.1(8) . . ?
C444 C445 C430 108.7(7) . . ?
C445 C446 C465 119.3(7) . . ?
C445 C446 C447 120.0(8) . . ?
C465 C446 C447 109.6(7) . . ?
C445 C446 Mg10 154.2(5) . . ?
C465 C446 Mg10 71.9(5) . . ?
C447 C446 Mg10 71.3(5) . . ?
C448 C447 C446 120.4(8) . . ?
C448 C447 C467 121.1(8) . . ?
C446 C447 C467 106.1(8) . . ?
C448 C447 Mg10 152.2(6) . . ?
C446 C447 Mg10 75.4(5) . . ?
C467 C447 Mg10 68.9(5) . . ?
C447 C448 C431 119.8(8) . . ?
C447 C448 C449 119.3(8) . . ?
C431 C448 C449 108.2(7) . . ?
C448 C449 C433 108.9(8) . . ?
C448 C449 C450 119.4(8) . . ?
C433 C449 C450 119.6(7) . . ?
C448 C449 Mg11 153.0(6) . . ?
C433 C449 Mg11 72.0(5) . . ?
C450 C449 Mg11 79.7(5) . . ?
C468 C450 C451 109.5(8) . . ?
C468 C450 C449 121.7(7) . . ?
C451 C450 C449 118.1(8) . . ?
C468 C450 Mg11 159.3(6) . . ?
C451 C450 Mg11 77.2(5) . . ?
C449 C450 Mg11 67.2(5) . . ?
C452 C451 C470 120.4(8) . . ?
C452 C451 C450 121.4(8) . . ?
C470 C451 C450 106.6(7) . . ?
C452 C451 Mg11 74.4(5) . . ?
C470 C451 Mg11 160.5(6) . . ?
C450 C451 Mg11 71.2(5) . . ?
C451 C452 C434 121.4(7) . . ?
C451 C452 C453 121.7(8) . . ?
C434 C452 C453 106.0(7) . . ?
C451 C452 Mg11 75.9(5) . . ?
C434 C452 Mg11 69.8(5) . . ?
C453 C452 Mg11 157.9(6) . . ?
C454 C453 C436 119.3(8) . . ?
C454 C453 C452 117.7(8) . . ?
C436 C453 C452 107.8(7) . . ?
C453 C454 C471 121.0(8) . . ?
C453 C454 C455 120.6(8) . . ?
C471 C454 C455 106.9(7) . . ?
C453 C454 Mg12 150.2(6) . . ?
C471 C454 Mg12 71.2(5) . . ?
C455 C454 Mg12 74.8(5) . . ?
C456 C455 C473 121.9(8) . . ?
C456 C455 C454 119.1(8) . . ?
C473 C455 C454 108.3(7) . . ?
C456 C455 Mg12 152.7(5) . . ?
C473 C455 Mg12 71.6(5) . . ?
C454 C455 Mg12 71.3(5) . . ?
C455 C456 C437 119.7(9) . . ?
C455 C456 C457 117.7(8) . . ?
C437 C456 C457 110.7(8) . . ?
C458 C457 C456 122.1(8) . . ?
C458 C457 C439 118.9(7) . . ?
C456 C457 C439 106.1(7) . . ?
C459 C458 C457 121.2(8) . . ?
C459 C458 C474 109.4(8) . . ?
C457 C458 C474 118.4(8) . . ?
C460 C459 C458 121.2(8) . . ?
C460 C459 C461 116.7(7) . . ?
C458 C459 C461 107.6(8) . . ?
C459 C460 C441 122.7(8) . . ?
C459 C460 C440 119.4(8) . . ?
C441 C460 C440 107.1(8) . . ?
C459 C460 Mg8 151.2(7) . . ?
C441 C460 Mg8 72.0(5) . . ?
C440 C460 Mg8 71.9(5) . . ?
C475 C461 C462 119.6(8) . . ?
C475 C461 C459 108.2(7) . . ?
C462 C461 C459 121.3(8) . . ?
C475 C461 Mg9 77.3(5) . . ?
C462 C461 Mg9 75.0(5) . . ?
C459 C461 Mg9 151.6(6) . . ?
C442 C462 C461 120.3(8) . . ?
C442 C462 C463 108.1(7) . . ?
C461 C462 C463 117.8(8) . . ?
C442 C462 Mg9 157.0(6) . . ?
C461 C462 Mg9 70.5(5) . . ?
C463 C462 Mg9 80.2(5) . . ?
C477 C463 C464 118.6(8) . . ?
C477 C463 C462 123.2(8) . . ?
C464 C463 C462 107.8(8) . . ?
C477 C463 Mg9 80.5(6) . . ?
C464 C463 Mg9 156.4(6) . . ?
C462 C463 Mg9 66.8(5) . . ?
C465 C464 C463 120.2(8) . . ?
C465 C464 C443 118.9(8) . . ?
C463 C464 C443 107.0(7) . . ?
C464 C465 C446 121.2(8) . . ?
C464 C465 C466 119.6(8) . . ?
C446 C465 C466 107.4(7) . . ?
C464 C465 Mg10 152.1(6) . . ?
C446 C465 Mg10 75.0(5) . . ?
C466 C465 Mg10 69.3(5) . . ?
C478 C466 C467 119.9(7) . . ?
C478 C466 C465 120.3(8) . . ?
C467 C466 C465 108.5(8) . . ?
C478 C466 Mg10 148.4(6) . . ?
C467 C466 Mg10 72.2(5) . . ?
C465 C466 Mg10 76.4(5) . . ?
C468 C467 C466 120.6(8) . . ?
C468 C467 C447 119.5(8) . . ?
C466 C467 C447 108.5(7) . . ?
C468 C467 Mg10 148.0(7) . . ?
C466 C467 Mg10 73.2(5) . . ?
C447 C467 Mg10 76.0(5) . . ?
C467 C468 C469 120.1(9) . . ?
C467 C468 C450 119.0(8) . . ?
C469 C468 C450 107.6(7) . . ?
C468 C469 C479 120.2(8) . . ?
C468 C469 C470 108.7(8) . . ?
C479 C469 C470 119.7(8) . . ?
C471 C470 C451 118.5(8) . . ?
C471 C470 C469 119.8(8) . . ?
C451 C470 C469 107.5(7) . . ?
C470 C471 C472 120.6(8) . . ?
C470 C471 C454 120.5(8) . . ?
C472 C471 C454 109.4(8) . . ?
C470 C471 Mg12 147.3(6) . . ?
C472 C471 Mg12 72.9(5) . . ?
C454 C471 Mg12 74.6(5) . . ?
C471 C472 C480 119.2(8) . . ?
C471 C472 C473 107.9(8) . . ?
C480 C472 C473 121.4(8) . . ?
C471 C472 Mg12 72.8(5) . . ?
C480 C472 Mg12 149.2(6) . . ?
C473 C472 Mg12 74.7(4) . . ?
C474 C473 C472 120.3(7) . . ?
C474 C473 C455 118.7(8) . . ?
C472 C473 C455 107.5(8) . . ?
C474 C473 Mg12 153.5(6) . . ?
C472 C473 Mg12 71.0(5) . . ?
C455 C473 Mg12 74.6(5) . . ?
C473 C474 C458 121.1(8) . . ?
C473 C474 C475 119.6(8) . . ?
C458 C474 C475 107.0(8) . . ?
C476 C475 C461 122.3(8) . . ?
C476 C475 C474 119.1(8) . . ?
C461 C475 C474 107.8(8) . . ?
C476 C475 Mg9 82.2(5) . . ?
C461 C475 Mg9 68.7(5) . . ?
C474 C475 Mg9 152.5(6) . . ?
C475 C476 C480 123.2(7) . . ?
C475 C476 C477 119.2(8) . . ?
C480 C476 C477 106.6(8) . . ?
C475 C476 Mg9 66.9(5) . . ?
C480 C476 Mg9 161.6(6) . . ?
C477 C476 Mg9 76.8(5) . . ?
C463 C477 C478 122.6(8) . . ?
C463 C477 C476 117.9(8) . . ?
C478 C477 C476 107.5(7) . . ?
C463 C477 Mg9 69.5(5) . . ?
C478 C477 Mg9 163.5(6) . . ?
C476 C477 Mg9 71.7(5) . . ?
C466 C478 C477 118.7(8) . . ?
C466 C478 C479 120.0(8) . . ?
C477 C478 C479 108.6(7) . . ?
C480 C479 C478 109.0(8) . . ?
C480 C479 C469 119.4(8) . . ?
C478 C479 C469 119.2(8) . . ?
C479 C480 C472 121.2(8) . . ?
C479 C480 C476 108.2(7) . . ?
C472 C480 C476 116.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 -174.7(12) . . . . ?
Mg1 N1 C2 C3 -2.2(17) . . . . ?
C6 N1 C2 C1 4.6(15) . . . . ?
Mg1 N1 C2 C1 177.1(8) . . . . ?
N1 C2 C3 C4 6(2) . . . . ?
C1 C2 C3 C4 -173.5(12) . . . . ?
C15 N2 C4 C3 172.7(11) . . . . ?
Mg1 N2 C4 C3 -0.6(16) . . . . ?
C15 N2 C4 C5 -7.3(15) . . . . ?
Mg1 N2 C4 C5 179.3(8) . . . . ?
C2 C3 C4 N2 -4(2) . . . . ?
C2 C3 C4 C5 175.9(13) . . . . ?
C2 N1 C6 C11 87.4(12) . . . . ?
Mg1 N1 C6 C11 -85.1(11) . . . . ?
C2 N1 C6 C7 -95.7(12) . . . . ?
Mg1 N1 C6 C7 91.9(10) . . . . ?
C11 C6 C7 C8 1.5(14) . . . . ?
N1 C6 C7 C8 -175.4(9) . . . . ?
C11 C6 C7 C12 -179.8(9) . . . . ?
N1 C6 C7 C12 3.3(14) . . . . ?
C6 C7 C8 C9 -1.5(14) . . . . ?
C12 C7 C8 C9 179.8(9) . . . . ?
C7 C8 C9 C10 1.1(15) . . . . ?
C7 C8 C9 C13 -178.8(10) . . . . ?
C8 C9 C10 C11 -0.9(15) . . . . ?
C13 C9 C10 C11 179.1(10) . . . . ?
C7 C6 C11 C10 -1.2(14) . . . . ?
N1 C6 C11 C10 175.7(9) . . . . ?
C7 C6 C11 C14 -175.0(10) . . . . ?
N1 C6 C11 C14 1.9(15) . . . . ?
C9 C10 C11 C6 0.9(15) . . . . ?
C9 C10 C11 C14 174.8(10) . . . . ?
C4 N2 C15 C20 -87.1(14) . . . . ?
Mg1 N2 C15 C20 86.1(13) . . . . ?
C4 N2 C15 C16 97.3(11) . . . . ?
Mg1 N2 C15 C16 -89.5(10) . . . . ?
C20 C15 C16 C17 8.1(17) . . . . ?
N2 C15 C16 C17 -176.3(9) . . . . ?
C20 C15 C16 C21 -172.9(12) . . . . ?
N2 C15 C16 C21 2.6(15) . . . . ?
C15 C16 C17 C18 -4.1(16) . . . . ?
C21 C16 C17 C18 176.9(11) . . . . ?
C16 C17 C18 C19 0.8(19) . . . . ?
C16 C17 C18 C22 176.6(11) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C22 C18 C19 C20 -176.7(13) . . . . ?
C16 C15 C20 C19 -8.2(19) . . . . ?
N2 C15 C20 C19 176.5(11) . . . . ?
C16 C15 C20 C23 175.9(12) . . . . ?
N2 C15 C20 C23 1(2) . . . . ?
C18 C19 C20 C15 4(2) . . . . ?
C18 C19 C20 C23 -179.5(14) . . . . ?
C36 N3 C32 C33 173.4(11) . . . . ?
Mg2 N3 C32 C33 -4.0(17) . . . . ?
C36 N3 C32 C31 -4.7(17) . . . . ?
Mg2 N3 C32 C31 177.9(10) . . . . ?
N3 C32 C33 C34 -4(2) . . . . ?
C31 C32 C33 C34 174.0(13) . . . . ?
C45 N4 C34 C33 -171.1(11) . . . . ?
Mg2 N4 C34 C33 4.6(17) . . . . ?
C45 N4 C34 C35 5.0(16) . . . . ?
Mg2 N4 C34 C35 -179.3(10) . . . . ?
C32 C33 C34 N4 4(2) . . . . ?
C32 C33 C34 C35 -172.4(14) . . . . ?
C32 N3 C36 C41 91.4(12) . . . . ?
Mg2 N3 C36 C41 -91.2(10) . . . . ?
C32 N3 C36 C37 -88.7(12) . . . . ?
Mg2 N3 C36 C37 88.7(10) . . . . ?
C41 C36 C37 C38 -3.5(16) . . . . ?
N3 C36 C37 C38 176.6(9) . . . . ?
C41 C36 C37 C42 176.8(11) . . . . ?
N3 C36 C37 C42 -3.1(15) . . . . ?
C36 C37 C38 C39 -0.3(19) . . . . ?
C42 C37 C38 C39 179.4(12) . . . . ?
C37 C38 C39 C40 4.3(19) . . . . ?
C37 C38 C39 C43 -173.6(12) . . . . ?
C38 C39 C40 C41 -4.7(18) . . . . ?
C43 C39 C40 C41 173.4(11) . . . . ?
C37 C36 C41 C40 3.0(16) . . . . ?
N3 C36 C41 C40 -177.1(9) . . . . ?
C37 C36 C41 C44 -177.5(11) . . . . ?
N3 C36 C41 C44 2.3(16) . . . . ?
C39 C40 C41 C36 1.2(17) . . . . ?
C39 C40 C41 C44 -178.3(11) . . . . ?
C34 N4 C45 C46 91.4(12) . . . . ?
Mg2 N4 C45 C46 -84.3(11) . . . . ?
C34 N4 C45 C50 -92.8(12) . . . . ?
Mg2 N4 C45 C50 91.5(10) . . . . ?
N4 C45 C46 C47 -179.4(9) . . . . ?
C50 C45 C46 C47 4.7(15) . . . . ?
N4 C45 C46 C51 -4.2(15) . . . . ?
C50 C45 C46 C51 179.9(10) . . . . ?
C45 C46 C47 C48 -3.2(16) . . . . ?
C51 C46 C47 C48 -178.4(10) . . . . ?
C46 C47 C48 C49 0.4(16) . . . . ?
C46 C47 C48 C52 179.3(10) . . . . ?
C47 C48 C49 C50 0.7(15) . . . . ?
C52 C48 C49 C50 -178.2(10) . . . . ?
C48 C49 C50 C45 0.8(15) . . . . ?
C48 C49 C50 C53 176.6(10) . . . . ?
C46 C45 C50 C49 -3.5(14) . . . . ?
N4 C45 C50 C49 -179.4(9) . . . . ?
C46 C45 C50 C53 -179.3(10) . . . . ?
N4 C45 C50 C53 4.8(14) . . . . ?
C66 N5 C62 C63 -175.5(10) . . . . ?
Mg3 N5 C62 C63 2.1(16) . . . . ?
C66 N5 C62 C61 6.6(15) . . . . ?
Mg3 N5 C62 C61 -175.8(8) . . . . ?
N5 C62 C63 C64 6(2) . . . . ?
C61 C62 C63 C64 -176.0(11) . . . . ?
C75 N6 C64 C63 179.1(10) . . . . ?
Mg3 N6 C64 C63 -1.2(15) . . . . ?
C75 N6 C64 C65 0.0(14) . . . . ?
Mg3 N6 C64 C65 179.7(7) . . . . ?
C62 C63 C64 N6 -7(2) . . . . ?
C62 C63 C64 C65 172.5(12) . . . . ?
C62 N5 C66 C67 -97.1(12) . . . . ?
Mg3 N5 C66 C67 85.1(10) . . . . ?
C62 N5 C66 C71 91.8(11) . . . . ?
Mg3 N5 C66 C71 -86.0(9) . . . . ?
C71 C66 C67 C68 1.8(14) . . . . ?
N5 C66 C67 C68 -169.3(9) . . . . ?
C71 C66 C67 C72 -179.1(9) . . . . ?
N5 C66 C67 C72 9.8(14) . . . . ?
C66 C67 C68 C69 0.0(16) . . . . ?
C72 C67 C68 C69 -179.0(10) . . . . ?
C67 C68 C69 C70 -0.8(16) . . . . ?
C67 C68 C69 C73 174.5(10) . . . . ?
C68 C69 C70 C71 -0.3(16) . . . . ?
C73 C69 C70 C71 -175.4(10) . . . . ?
C69 C70 C71 C66 2.1(15) . . . . ?
C69 C70 C71 C74 178.5(10) . . . . ?
C67 C66 C71 C70 -2.8(13) . . . . ?
N5 C66 C71 C70 168.6(9) . . . . ?
C67 C66 C71 C74 -179.4(9) . . . . ?
N5 C66 C71 C74 -8.0(13) . . . . ?
C64 N6 C75 C76 85.2(12) . . . . ?
Mg3 N6 C75 C76 -94.5(10) . . . . ?
C64 N6 C75 C80 -98.6(11) . . . . ?
Mg3 N6 C75 C80 81.7(10) . . . . ?
C80 C75 C76 C77 5.7(15) . . . . ?
N6 C75 C76 C77 -178.1(9) . . . . ?
C80 C75 C76 C81 -174.0(10) . . . . ?
N6 C75 C76 C81 2.1(15) . . . . ?
C75 C76 C77 C78 -3.3(18) . . . . ?
C81 C76 C77 C78 176.5(12) . . . . ?
C76 C77 C78 C79 -0.7(18) . . . . ?
C76 C77 C78 C82 178.9(12) . . . . ?
C77 C78 C79 C80 2.3(17) . . . . ?
C82 C78 C79 C80 -177.3(12) . . . . ?
C76 C75 C80 C79 -4.3(15) . . . . ?
N6 C75 C80 C79 179.4(9) . . . . ?
C76 C75 C80 C83 177.1(10) . . . . ?
N6 C75 C80 C83 0.8(14) . . . . ?
C78 C79 C80 C75 0.1(16) . . . . ?
C78 C79 C80 C83 178.8(10) . . . . ?
C96 N7 C92 C93 -170.2(12) . . . . ?
Mg4 N7 C92 C93 2.1(16) . . . . ?
C96 N7 C92 C91 11.1(17) . . . . ?
Mg4 N7 C92 C91 -176.6(9) . . . . ?
N7 C92 C93 C94 14(2) . . . . ?
C91 C92 C93 C94 -167.1(12) . . . . ?
C105 N8 C94 C93 166.5(11) . . . . ?
Mg4 N8 C94 C93 -3.9(15) . . . . ?
C105 N8 C94 C95 -14.3(15) . . . . ?
Mg4 N8 C94 C95 175.3(8) . . . . ?
C92 C93 C94 N8 -12.7(19) . . . . ?
C92 C93 C94 C95 168.0(11) . . . . ?
C92 N7 C96 C101 90.1(13) . . . . ?
Mg4 N7 C96 C101 -82.8(12) . . . . ?
C92 N7 C96 C97 -100.4(12) . . . . ?
Mg4 N7 C96 C97 86.8(10) . . . . ?
C101 C96 C97 C102 179.7(11) . . . . ?
N7 C96 C97 C102 10.5(15) . . . . ?
C101 C96 C97 C98 -1.6(14) . . . . ?
N7 C96 C97 C98 -170.7(8) . . . . ?
C96 C97 C98 C99 2.0(19) . . . . ?
C102 C97 C98 C99 -179.4(15) . . . . ?
C97 C98 C99 C100 -1(3) . . . . ?
C97 C98 C99 C103 172.9(11) . . . . ?
C98 C99 C100 C101 0(3) . . . . ?
C103 C99 C100 C101 -172.5(18) . . . . ?
C97 C96 C101 C100 0.5(17) . . . . ?
N7 C96 C101 C100 169.4(9) . . . . ?
C97 C96 C101 C104 -177.9(11) . . . . ?
N7 C96 C101 C104 -8.9(16) . . . . ?
C99 C100 C101 C96 1(2) . . . . ?
C99 C100 C101 C104 179.2(16) . . . . ?
C94 N8 C105 C110 -82.5(13) . . . . ?
Mg4 N8 C105 C110 88.0(10) . . . . ?
C94 N8 C105 C106 103.2(11) . . . . ?
Mg4 N8 C105 C106 -86.3(11) . . . . ?
C110 C105 C106 C107 3.6(15) . . . . ?
N8 C105 C106 C107 177.7(9) . . . . ?
C110 C105 C106 C111 179.7(11) . . . . ?
N8 C105 C106 C111 -6.3(15) . . . . ?
C105 C106 C107 C108 -2.5(16) . . . . ?
C111 C106 C107 C108 -178.6(11) . . . . ?
C106 C107 C108 C109 -1.6(19) . . . . ?
C106 C107 C108 C112 -179.7(11) . . . . ?
C107 C108 C109 C110 5(2) . . . . ?
C112 C108 C109 C110 -177.3(12) . . . . ?
C106 C105 C110 C109 -0.8(16) . . . . ?
N8 C105 C110 C109 -175.0(9) . . . . ?
C106 C105 C110 C113 179.4(11) . . . . ?
N8 C105 C110 C113 5.2(16) . . . . ?
C108 C109 C110 C105 -3.3(18) . . . . ?
C108 C109 C110 C113 176.5(12) . . . . ?
C126 N9 C122 C121 7.4(18) . . . . ?
Mg5 N9 C122 C121 -172.8(10) . . . . ?
C126 N9 C122 C123 -177.9(11) . . . . ?
Mg5 N9 C122 C123 1.9(17) . . . . ?
N9 C122 C123 C124 4(2) . . . . ?
C121 C122 C123 C124 179.3(13) . . . . ?
C135 N10 C124 C123 175.9(11) . . . . ?
Mg5 N10 C124 C123 1.1(17) . . . . ?
C135 N10 C124 C125 -5.6(16) . . . . ?
Mg5 N10 C124 C125 179.5(9) . . . . ?
C122 C123 C124 N10 -6(2) . . . . ?
C122 C123 C124 C125 175.7(13) . . . . ?
C122 N9 C126 C127 -98.8(12) . . . . ?
Mg5 N9 C126 C127 81.4(11) . . . . ?
C122 N9 C126 C131 87.7(13) . . . . ?
Mg5 N9 C126 C131 -92.1(10) . . . . ?
C131 C126 C127 C128 1.4(15) . . . . ?
N9 C126 C127 C128 -171.9(9) . . . . ?
C131 C126 C127 C132 -176.9(11) . . . . ?
N9 C126 C127 C132 9.7(16) . . . . ?
C126 C127 C128 C129 -0.2(16) . . . . ?
C132 C127 C128 C129 178.2(11) . . . . ?
C127 C128 C129 C130 0.2(18) . . . . ?
C127 C128 C129 C133 175.7(10) . . . . ?
C128 C129 C130 C131 -1.4(19) . . . . ?
C133 C129 C130 C131 -176.4(11) . . . . ?
C129 C130 C131 C126 2.6(18) . . . . ?
C129 C130 C131 C134 -179.7(12) . . . . ?
C127 C126 C131 C130 -2.7(16) . . . . ?
N9 C126 C131 C130 170.7(9) . . . . ?
C127 C126 C131 C134 179.8(11) . . . . ?
N9 C126 C131 C134 -6.9(15) . . . . ?
C124 N10 C135 C136 92.0(13) . . . . ?
Mg5 N10 C135 C136 -92.8(11) . . . . ?
C124 N10 C135 C140 -90.0(13) . . . . ?
Mg5 N10 C135 C140 85.2(11) . . . . ?
C140 C135 C136 C137 2.9(16) . . . . ?
N10 C135 C136 C137 -179.1(10) . . . . ?
C140 C135 C136 C141 -174.7(11) . . . . ?
N10 C135 C136 C141 3.3(16) . . . . ?
C135 C136 C137 C138 -1.1(19) . . . . ?
C141 C136 C137 C138 176.5(12) . . . . ?
C136 C137 C138 C139 0(2) . . . . ?
C136 C137 C138 C142 177.4(14) . . . . ?
C137 C138 C139 C140 0(2) . . . . ?
C142 C138 C139 C140 -177.8(14) . . . . ?
C136 C135 C140 C139 -3.2(17) . . . . ?
N10 C135 C140 C139 178.7(11) . . . . ?
C136 C135 C140 C143 177.6(11) . . . . ?
N10 C135 C140 C143 -0.5(17) . . . . ?
C138 C139 C140 C135 2(2) . . . . ?
C138 C139 C140 C143 -179.0(13) . . . . ?
C156 N11 C152 C153 -168.7(12) . . . . ?
Mg6 N11 C152 C153 2.0(17) . . . . ?
C156 N11 C152 C151 11.4(16) . . . . ?
Mg6 N11 C152 C151 -177.9(9) . . . . ?
N11 C152 C153 C154 10(2) . . . . ?
C151 C152 C153 C154 -170.4(13) . . . . ?
C165 N12 C154 C153 169.6(11) . . . . ?
Mg6 N12 C154 C153 -8.0(17) . . . . ?
C165 N12 C154 C155 -6.6(15) . . . . ?
Mg6 N12 C154 C155 175.8(9) . . . . ?
C152 C153 C154 N12 -6(2) . . . . ?
C152 C153 C154 C155 170.0(13) . . . . ?
C152 N11 C156 C161 87.9(12) . . . . ?
Mg6 N11 C156 C161 -83.7(10) . . . . ?
C152 N11 C156 C157 -101.1(11) . . . . ?
Mg6 N11 C156 C157 87.3(10) . . . . ?
C161 C156 C157 C158 -0.2(13) . . . . ?
N11 C156 C157 C158 -171.2(9) . . . . ?
C161 C156 C157 C162 178.8(9) . . . . ?
N11 C156 C157 C162 7.8(13) . . . . ?
C156 C157 C158 C159 6(2) . . . . ?
C162 C157 C158 C159 -172.9(15) . . . . ?
C157 C158 C159 C160 -9(2) . . . . ?
C157 C158 C159 C163 170.9(12) . . . . ?
C158 C159 C160 C161 6(2) . . . . ?
C163 C159 C160 C161 -173.5(14) . . . . ?
C159 C160 C161 C156 -1.0(18) . . . . ?
C159 C160 C161 C164 175.1(12) . . . . ?
C157 C156 C161 C160 -2.0(15) . . . . ?
N11 C156 C161 C160 168.8(9) . . . . ?
C157 C156 C161 C164 -178.2(9) . . . . ?
N11 C156 C161 C164 -7.4(14) . . . . ?
C154 N12 C165 C166 98.9(12) . . . . ?
Mg6 N12 C165 C166 -83.4(11) . . . . ?
C154 N12 C165 C170 -87.4(12) . . . . ?
Mg6 N12 C165 C170 90.2(9) . . . . ?
C170 C165 C166 C167 -0.3(15) . . . . ?
N12 C165 C166 C167 173.2(9) . . . . ?
C170 C165 C166 C171 179.3(10) . . . . ?
N12 C165 C166 C171 -7.2(15) . . . . ?
C165 C166 C167 C168 -0.4(17) . . . . ?
C171 C166 C167 C168 180.0(11) . . . . ?
C166 C167 C168 C169 -0.1(17) . . . . ?
C166 C167 C168 C172 177.5(11) . . . . ?
C167 C168 C169 C170 1.4(17) . . . . ?
C172 C168 C169 C170 -176.3(11) . . . . ?
C168 C169 C170 C165 -2.1(16) . . . . ?
C168 C169 C170 C173 177.5(11) . . . . ?
C166 C165 C170 C169 1.5(15) . . . . ?
N12 C165 C170 C169 -172.1(9) . . . . ?
C166 C165 C170 C173 -178.1(10) . . . . ?
N12 C165 C170 C173 8.2(14) . . . . ?
C186 C181 C182 C183 -144.4(8) . . . . ?
C185 C181 C182 C183 -2.5(10) . . . . ?
Mg1 C181 C182 C183 65.0(6) . . . . ?
C186 C181 C182 C189 2.9(12) . . . . ?
C185 C181 C182 C189 144.8(8) . . . . ?
Mg1 C181 C182 C189 -147.6(8) . . . . ?
C186 C181 C182 Mg1 150.5(8) . . . . ?
C185 C181 C182 Mg1 -67.6(6) . . . . ?
C189 C182 C183 C192 0.0(13) . . . . ?
C181 C182 C183 C192 145.8(8) . . . . ?
Mg1 C182 C183 C192 -150.1(8) . . . . ?
C189 C182 C183 C184 -144.6(9) . . . . ?
C181 C182 C183 C184 1.2(10) . . . . ?
Mg1 C182 C183 C184 65.2(6) . . . . ?
C189 C182 C183 Mg1 150.2(9) . . . . ?
C181 C182 C183 Mg1 -64.0(6) . . . . ?
C192 C183 C184 C195 -2.2(13) . . . . ?
C182 C183 C184 C195 141.0(9) . . . . ?
Mg1 C183 C184 C195 -154.2(9) . . . . ?
C192 C183 C184 C185 -142.5(8) . . . . ?
C182 C183 C184 C185 0.6(10) . . . . ?
Mg1 C183 C184 C185 65.5(6) . . . . ?
C192 C183 C184 Mg1 152.0(9) . . . . ?
C182 C183 C184 Mg1 -64.9(6) . . . . ?
C186 C181 C185 C198 0.7(13) . . . . ?
C182 C181 C185 C198 -141.2(8) . . . . ?
Mg1 C181 C185 C198 151.8(8) . . . . ?
C186 C181 C185 C184 144.9(8) . . . . ?
C182 C181 C185 C184 2.9(10) . . . . ?
Mg1 C181 C185 C184 -64.0(6) . . . . ?
C186 C181 C185 Mg1 -151.1(8) . . . . ?
C182 C181 C185 Mg1 66.9(6) . . . . ?
C195 C184 C185 C198 -0.4(13) . . . . ?
C183 C184 C185 C198 141.8(8) . . . . ?
Mg1 C184 C185 C198 -153.0(9) . . . . ?
C195 C184 C185 C181 -144.4(8) . . . . ?
C183 C184 C185 C181 -2.2(10) . . . . ?
Mg1 C184 C185 C181 63.0(6) . . . . ?
C195 C184 C185 Mg1 152.5(8) . . . . ?
C183 C184 C185 Mg1 -65.2(6) . . . . ?
C185 C181 C186 C200 -3.0(12) . . . . ?
C182 C181 C186 C200 134.5(8) . . . . ?
Mg1 C181 C186 C200 -115.3(11) . . . . ?
C185 C181 C186 C187 -136.6(8) . . . . ?
C182 C181 C186 C187 0.9(12) . . . . ?
Mg1 C181 C186 C187 111.2(11) . . . . ?
C185 C181 C186 Mg2 105.8(13) . . . . ?
C182 C181 C186 Mg2 -116.7(12) . . . . ?
Mg1 C181 C186 Mg2 -6(2) . . . . ?
C181 C186 C187 C188 -3.5(12) . . . . ?
C200 C186 C187 C188 -142.0(8) . . . . ?
Mg2 C186 C187 C188 150.8(8) . . . . ?
C181 C186 C187 C201 142.7(8) . . . . ?
C200 C186 C187 C201 4.2(10) . . . . ?
Mg2 C186 C187 C201 -63.0(6) . . . . ?
C181 C186 C187 Mg2 -154.2(8) . . . . ?
C200 C186 C187 Mg2 67.2(6) . . . . ?
C201 C187 C188 C204 -2.8(12) . . . . ?
C186 C187 C188 C204 139.7(9) . . . . ?
Mg2 C187 C188 C204 -115.2(14) . . . . ?
C201 C187 C188 C189 -140.4(9) . . . . ?
C186 C187 C188 C189 2.0(13) . . . . ?
Mg2 C187 C188 C189 107.1(14) . . . . ?
C204 C188 C189 C182 -139.5(8) . . . . ?
C187 C188 C189 C182 2.0(13) . . . . ?
C204 C188 C189 C190 -0.4(9) . . . . ?
C187 C188 C189 C190 141.1(8) . . . . ?
C183 C182 C189 C188 137.6(9) . . . . ?
C181 C182 C189 C188 -4.5(13) . . . . ?
Mg1 C182 C189 C188 -108.0(13) . . . . ?
C183 C182 C189 C190 2.0(13) . . . . ?
C181 C182 C189 C190 -140.0(8) . . . . ?
Mg1 C182 C189 C190 116.4(12) . . . . ?
C188 C189 C190 C205 1.4(9) . . . . ?
C182 C189 C190 C205 142.7(8) . . . . ?
C188 C189 C190 C191 -144.8(8) . . . . ?
C182 C189 C190 C191 -3.4(12) . . . . ?
C205 C190 C191 C192 -137.7(9) . . . . ?
C189 C190 C191 C192 2.9(12) . . . . ?
C205 C190 C191 C208 -1.5(11) . . . . ?
C189 C190 C191 C208 139.1(8) . . . . ?
C190 C191 C192 C183 -0.8(12) . . . . ?
C208 C191 C192 C183 -141.2(8) . . . . ?
C190 C191 C192 C193 140.3(8) . . . . ?
C208 C191 C192 C193 -0.2(9) . . . . ?
C182 C183 C192 C191 -0.7(12) . . . . ?
C184 C183 C192 C191 139.6(9) . . . . ?
Mg1 C183 C192 C191 -106.2(14) . . . . ?
C182 C183 C192 C193 -138.8(9) . . . . ?
C184 C183 C192 C193 1.6(13) . . . . ?
Mg1 C183 C192 C193 115.8(13) . . . . ?
C191 C192 C193 C209 -0.9(9) . . . . ?
C183 C192 C193 C209 141.7(8) . . . . ?
C191 C192 C193 C194 -141.0(9) . . . . ?
C183 C192 C193 C194 1.6(13) . . . . ?
C191 C192 C193 Mg5 104.9(18) . . . . ?
C183 C192 C193 Mg5 -112.5(17) . . . . ?
C209 C193 C194 C212 1.6(13) . . . . ?
C192 C193 C194 C212 137.6(9) . . . . ?
Mg5 C193 C194 C212 -63.1(7) . . . . ?
C209 C193 C194 C195 -140.1(9) . . . . ?
C192 C193 C194 C195 -4.1(14) . . . . ?
Mg5 C193 C194 C195 155.1(9) . . . . ?
C209 C193 C194 Mg5 64.8(8) . . . . ?
C192 C193 C194 Mg5 -159.3(9) . . . . ?
C183 C184 C195 C196 -134.0(9) . . . . ?
C185 C184 C195 C196 2.6(13) . . . . ?
Mg1 C184 C195 C196 110.0(14) . . . . ?
C183 C184 C195 C194 -0.4(13) . . . . ?
C185 C184 C195 C194 136.2(9) . . . . ?
Mg1 C184 C195 C194 -116.4(13) . . . . ?
C193 C194 C195 C184 3.5(13) . . . . ?
C212 C194 C195 C184 -142.0(9) . . . . ?
Mg5 C194 C195 C184 124.8(12) . . . . ?
C193 C194 C195 C196 143.5(9) . . . . ?
C212 C194 C195 C196 -2.0(10) . . . . ?
Mg5 C194 C195 C196 -95.1(14) . . . . ?
C184 C195 C196 C197 -3.9(13) . . . . ?
C194 C195 C196 C197 -142.1(9) . . . . ?
C184 C195 C196 C213 141.7(8) . . . . ?
C194 C195 C196 C213 3.6(10) . . . . ?
C213 C196 C197 C216 -2.6(12) . . . . ?
C195 C196 C197 C216 139.7(8) . . . . ?
C213 C196 C197 C198 -139.4(8) . . . . ?
C195 C196 C197 C198 2.9(13) . . . . ?
C181 C185 C198 C199 -0.3(13) . . . . ?
C184 C185 C198 C199 -139.4(9) . . . . ?
Mg1 C185 C198 C199 107.9(14) . . . . ?
C181 C185 C198 C197 138.6(9) . . . . ?
C184 C185 C198 C197 -0.5(13) . . . . ?
Mg1 C185 C198 C197 -113.2(13) . . . . ?
C196 C197 C198 C199 142.3(8) . . . . ?
C216 C197 C198 C199 0.5(9) . . . . ?
C196 C197 C198 C185 -0.7(13) . . . . ?
C216 C197 C198 C185 -142.5(8) . . . . ?
C185 C198 C199 C200 2.3(13) . . . . ?
C197 C198 C199 C200 -140.7(8) . . . . ?
C185 C198 C199 C217 141.5(8) . . . . ?
C197 C198 C199 C217 -1.5(9) . . . . ?
C198 C199 C200 C220 137.5(9) . . . . ?
C217 C199 C200 C220 0.8(12) . . . . ?
C198 C199 C200 C186 -4.6(12) . . . . ?
C217 C199 C200 C186 -141.3(8) . . . . ?
C198 C199 C200 Mg2 -108.5(12) . . . . ?
C217 C199 C200 Mg2 114.8(11) . . . . ?
C181 C186 C200 C220 -141.9(8) . . . . ?
C187 C186 C200 C220 -3.6(10) . . . . ?
Mg2 C186 C200 C220 66.3(6) . . . . ?
C181 C186 C200 C199 4.9(12) . . . . ?
C187 C186 C200 C199 143.2(8) . . . . ?
Mg2 C186 C200 C199 -146.9(8) . . . . ?
C181 C186 C200 Mg2 151.8(8) . . . . ?
C187 C186 C200 Mg2 -69.9(6) . . . . ?
C188 C187 C201 C202 2.1(12) . . . . ?
C186 C187 C201 C202 -144.7(8) . . . . ?
Mg2 C187 C201 C202 155.1(8) . . . . ?
C188 C187 C201 C220 143.6(8) . . . . ?
C186 C187 C201 C220 -3.2(10) . . . . ?
Mg2 C187 C201 C220 -63.4(6) . . . . ?
C188 C187 C201 Mg2 -152.9(8) . . . . ?
C186 C187 C201 Mg2 60.3(6) . . . . ?
C220 C201 C202 C203 -136.1(9) . . . . ?
C187 C201 C202 C203 0.0(12) . . . . ?
Mg2 C201 C202 C203 113.7(13) . . . . ?
C220 C201 C202 C222 -1.0(13) . . . . ?
C187 C201 C202 C222 135.0(8) . . . . ?
Mg2 C201 C202 C222 -111.3(13) . . . . ?
C201 C202 C203 C204 -1.4(13) . . . . ?
C222 C202 C203 C204 -141.2(8) . . . . ?
C201 C202 C203 C224 142.1(8) . . . . ?
C222 C202 C203 C224 2.3(9) . . . . ?
C189 C188 C204 C203 142.3(8) . . . . ?
C187 C188 C204 C203 1.3(13) . . . . ?
C189 C188 C204 C205 -0.7(9) . . . . ?
C187 C188 C204 C205 -141.7(8) . . . . ?
C224 C203 C204 C188 -138.8(9) . . . . ?
C202 C203 C204 C188 0.8(13) . . . . ?
C224 C203 C204 C205 -0.4(12) . . . . ?
C202 C203 C204 C205 139.2(9) . . . . ?
C191 C190 C205 C206 1.8(11) . . . . ?
C189 C190 C205 C206 -143.1(7) . . . . ?
C191 C190 C205 C204 143.0(8) . . . . ?
C189 C190 C205 C204 -1.8(9) . . . . ?
C188 C204 C205 C190 1.6(9) . . . . ?
C203 C204 C205 C190 -141.9(8) . . . . ?
C188 C204 C205 C206 142.3(8) . . . . ?
C203 C204 C205 C206 -1.1(12) . . . . ?
C190 C205 C206 C207 -1.8(11) . . . . ?
C204 C205 C206 C207 -138.8(8) . . . . ?
C190 C205 C206 C225 137.5(8) . . . . ?
C204 C205 C206 C225 0.5(12) . . . . ?
C190 C205 C206 Mg4 -115.2(15) . . . . ?
C204 C205 C206 Mg4 107.9(15) . . . . ?
C225 C206 C207 C208 -141.6(7) . . . . ?
C205 C206 C207 C208 1.7(11) . . . . ?
Mg4 C206 C207 C208 157.1(7) . . . . ?
C225 C206 C207 C227 0.4(9) . . . . ?
C205 C206 C207 C227 143.7(7) . . . . ?
Mg4 C206 C207 C227 -60.9(5) . . . . ?
C225 C206 C207 Mg4 61.3(6) . . . . ?
C205 C206 C207 Mg4 -155.4(7) . . . . ?
C206 C207 C208 C209 135.7(8) . . . . ?
C227 C207 C208 C209 -1.4(11) . . . . ?
Mg4 C207 C208 C209 -102.6(14) . . . . ?
C206 C207 C208 C191 -1.4(11) . . . . ?
C227 C207 C208 C191 -138.5(8) . . . . ?
Mg4 C207 C208 C191 120.2(13) . . . . ?
C192 C191 C208 C207 142.9(7) . . . . ?
C190 C191 C208 C207 1.3(11) . . . . ?
C192 C191 C208 C209 1.1(9) . . . . ?
C190 C191 C208 C209 -140.5(7) . . . . ?
C194 C193 C209 C208 142.8(8) . . . . ?
C192 C193 C209 C208 1.6(9) . . . . ?
Mg5 C193 C209 C208 -157.5(6) . . . . ?
C194 C193 C209 C210 -0.9(13) . . . . ?
C192 C193 C209 C210 -142.1(8) . . . . ?
Mg5 C193 C209 C210 58.7(8) . . . . ?
C194 C193 C209 Mg5 -59.6(7) . . . . ?
C192 C193 C209 Mg5 159.1(7) . . . . ?
C207 C208 C209 C193 -143.0(8) . . . . ?
C191 C208 C209 C193 -1.7(9) . . . . ?
C207 C208 C209 C210 2.1(11) . . . . ?
C191 C208 C209 C210 143.5(7) . . . . ?
C207 C208 C209 Mg5 139.9(15) . . . . ?
C191 C208 C209 Mg5 -78.8(18) . . . . ?
C193 C209 C210 C228 139.8(9) . . . . ?
C208 C209 C210 C228 -0.2(12) . . . . ?
Mg5 C209 C210 C228 -165.7(7) . . . . ?
C193 C209 C210 C211 0.1(12) . . . . ?
C208 C209 C210 C211 -140.0(8) . . . . ?
Mg5 C209 C210 C211 54.6(7) . . . . ?
C193 C209 C210 Mg5 -54.5(8) . . . . ?
C208 C209 C210 Mg5 165.5(8) . . . . ?
C228 C210 C211 C212 -144.3(8) . . . . ?
C209 C210 C211 C212 0.1(12) . . . . ?
Mg5 C210 C211 C212 55.1(7) . . . . ?
C228 C210 C211 C230 2.3(10) . . . . ?
C209 C210 C211 C230 146.7(8) . . . . ?
Mg5 C210 C211 C230 -158.3(7) . . . . ?
C228 C210 C211 Mg5 160.6(7) . . . . ?
C209 C210 C211 Mg5 -55.0(7) . . . . ?
C230 C211 C212 C194 -140.2(9) . . . . ?
C210 C211 C212 C194 0.7(13) . . . . ?
Mg5 C211 C212 C194 60.8(7) . . . . ?
C230 C211 C212 C213 0.2(13) . . . . ?
C210 C211 C212 C213 141.0(8) . . . . ?
Mg5 C211 C212 C213 -158.8(8) . . . . ?
C230 C211 C212 Mg5 159.0(8) . . . . ?
C210 C211 C212 Mg5 -60.1(8) . . . . ?
C193 C194 C212 C211 -1.5(13) . . . . ?
C195 C194 C212 C211 144.1(8) . . . . ?
Mg5 C194 C212 C211 -65.6(8) . . . . ?
C193 C194 C212 C213 -145.9(8) . . . . ?
C195 C194 C212 C213 -0.3(10) . . . . ?
Mg5 C194 C212 C213 150.0(7) . . . . ?
C193 C194 C212 Mg5 64.1(8) . . . . ?
C195 C194 C212 Mg5 -150.3(7) . . . . ?
C197 C196 C213 C214 2.9(12) . . . . ?
C195 C196 C213 C214 -142.9(8) . . . . ?
C197 C196 C213 C212 142.1(8) . . . . ?
C195 C196 C213 C212 -3.7(10) . . . . ?
C211 C212 C213 C214 -2.5(12) . . . . ?
C194 C212 C213 C214 142.4(8) . . . . ?
Mg5 C212 C213 C214 -134.0(12) . . . . ?
C211 C212 C213 C196 -142.5(8) . . . . ?
C194 C212 C213 C196 2.4(10) . . . . ?
Mg5 C212 C213 C196 86.0(14) . . . . ?
C196 C213 C214 C231 135.2(8) . . . . ?
C212 C213 C214 C231 1.0(12) . . . . ?
C196 C213 C214 C215 -0.1(12) . . . . ?
C212 C213 C214 C215 -134.4(8) . . . . ?
C196 C213 C214 Mg6 -118.7(13) . . . . ?
C212 C213 C214 Mg6 107.0(13) . . . . ?
C213 C214 C215 C216 -3.0(11) . . . . ?
C231 C214 C215 C216 -143.9(8) . . . . ?
Mg6 C214 C215 C216 152.2(7) . . . . ?
C213 C214 C215 C233 142.9(7) . . . . ?
C231 C214 C215 C233 2.0(9) . . . . ?
Mg6 C214 C215 C233 -61.9(6) . . . . ?
C213 C214 C215 Mg6 -155.2(7) . . . . ?
C231 C214 C215 Mg6 63.9(5) . . . . ?
C233 C215 C216 C197 -138.1(8) . . . . ?
C214 C215 C216 C197 3.3(12) . . . . ?
Mg6 C215 C216 C197 107.9(14) . . . . ?
C233 C215 C216 C217 -0.7(11) . . . . ?
C214 C215 C216 C217 140.8(8) . . . . ?
Mg6 C215 C216 C217 -114.6(14) . . . . ?
C196 C197 C216 C215 -0.5(12) . . . . ?
C198 C197 C216 C215 140.9(8) . . . . ?
C196 C197 C216 C217 -140.8(8) . . . . ?
C198 C197 C216 C217 0.7(9) . . . . ?
C215 C216 C217 C218 0.0(11) . . . . ?
C197 C216 C217 C218 141.7(7) . . . . ?
C215 C216 C217 C199 -143.1(7) . . . . ?
C197 C216 C217 C199 -1.5(9) . . . . ?
C198 C199 C217 C218 -140.8(8) . . . . ?
C200 C199 C217 C218 0.5(11) . . . . ?
C198 C199 C217 C216 1.8(9) . . . . ?
C200 C199 C217 C216 143.1(7) . . . . ?
C216 C217 C218 C219 -138.7(8) . . . . ?
C199 C217 C218 C219 -2.0(11) . . . . ?
C216 C217 C218 C234 1.6(11) . . . . ?
C199 C217 C218 C234 138.3(8) . . . . ?
C217 C218 C219 C221 142.2(8) . . . . ?
C234 C218 C219 C221 -1.6(9) . . . . ?
C217 C218 C219 C220 2.1(12) . . . . ?
C234 C218 C219 C220 -141.7(8) . . . . ?
C199 C200 C220 C219 -0.7(12) . . . . ?
C186 C200 C220 C219 145.1(8) . . . . ?
Mg2 C200 C220 C219 -150.1(8) . . . . ?
C199 C200 C220 C201 -144.1(8) . . . . ?
C186 C200 C220 C201 1.6(10) . . . . ?
Mg2 C200 C220 C201 66.5(6) . . . . ?
C199 C200 C220 Mg2 149.4(8) . . . . ?
C186 C200 C220 Mg2 -64.8(6) . . . . ?
C218 C219 C220 C200 -0.9(12) . . . . ?
C221 C219 C220 C200 -136.6(9) . . . . ?
C218 C219 C220 C201 138.6(9) . . . . ?
C221 C219 C220 C201 2.8(12) . . . . ?
C218 C219 C220 Mg2 -105.5(13) . . . . ?
C221 C219 C220 Mg2 118.8(12) . . . . ?
C202 C201 C220 C200 142.0(8) . . . . ?
C187 C201 C220 C200 0.9(10) . . . . ?
Mg2 C201 C220 C200 -64.0(6) . . . . ?
C202 C201 C220 C219 -1.1(13) . . . . ?
C187 C201 C220 C219 -142.1(8) . . . . ?
Mg2 C201 C220 C219 153.0(8) . . . . ?
C202 C201 C220 Mg2 -154.0(8) . . . . ?
C187 C201 C220 Mg2 64.9(6) . . . . ?
C218 C219 C221 C222 -143.3(8) . . . . ?
C220 C219 C221 C222 -2.5(12) . . . . ?
C218 C219 C221 C235 1.1(9) . . . . ?
C220 C219 C221 C235 141.9(8) . . . . ?
C218 C219 C221 Mg3 105.7(16) . . . . ?
C220 C219 C221 Mg3 -113.4(16) . . . . ?
C219 C221 C222 C223 140.1(8) . . . . ?
C235 C221 C222 C223 -0.2(12) . . . . ?
Mg3 C221 C222 C223 -61.9(7) . . . . ?
C219 C221 C222 C202 0.4(13) . . . . ?
C235 C221 C222 C202 -139.8(9) . . . . ?
Mg3 C221 C222 C202 158.4(8) . . . . ?
C219 C221 C222 Mg3 -158.0(8) . . . . ?
C235 C221 C222 Mg3 61.7(8) . . . . ?
C201 C202 C222 C223 -141.7(8) . . . . ?
C203 C202 C222 C223 -1.9(9) . . . . ?
C201 C202 C222 C221 1.4(12) . . . . ?
C203 C202 C222 C221 141.2(8) . . . . ?
C201 C202 C222 Mg3 128.4(13) . . . . ?
C203 C202 C222 Mg3 -91.7(15) . . . . ?
C221 C222 C223 C237 -0.3(12) . . . . ?
C202 C222 C223 C237 143.4(8) . . . . ?
Mg3 C222 C223 C237 -64.6(7) . . . . ?
C221 C222 C223 C224 -142.9(8) . . . . ?
C202 C222 C223 C224 0.8(9) . . . . ?
Mg3 C222 C223 C224 152.8(6) . . . . ?
C221 C222 C223 Mg3 64.3(7) . . . . ?
C202 C222 C223 Mg3 -151.9(7) . . . . ?
C204 C203 C224 C225 2.5(12) . . . . ?
C202 C203 C224 C225 -141.3(8) . . . . ?
C204 C203 C224 C223 142.0(8) . . . . ?
C202 C203 C224 C223 -1.8(9) . . . . ?
C237 C223 C224 C225 -0.9(12) . . . . ?
C222 C223 C224 C225 141.8(8) . . . . ?
Mg3 C223 C224 C225 -132.9(13) . . . . ?
C237 C223 C224 C203 -142.2(8) . . . . ?
C222 C223 C224 C203 0.6(9) . . . . ?
Mg3 C223 C224 C203 85.9(15) . . . . ?
C203 C224 C225 C206 -3.0(12) . . . . ?
C223 C224 C225 C206 -138.9(8) . . . . ?
C203 C224 C225 C226 137.2(8) . . . . ?
C223 C224 C225 C226 1.3(12) . . . . ?
C203 C224 C225 Mg4 -119.3(12) . . . . ?
C223 C224 C225 Mg4 104.8(12) . . . . ?
C207 C206 C225 C224 144.9(8) . . . . ?
C205 C206 C225 C224 1.5(12) . . . . ?
Mg4 C206 C225 C224 -152.5(8) . . . . ?
C207 C206 C225 C226 -0.3(9) . . . . ?
C205 C206 C225 C226 -143.7(8) . . . . ?
Mg4 C206 C225 C226 62.3(6) . . . . ?
C207 C206 C225 Mg4 -62.6(6) . . . . ?
C205 C206 C225 Mg4 154.0(7) . . . . ?
C224 C225 C226 C238 -0.1(13) . . . . ?
C206 C225 C226 C238 144.1(8) . . . . ?
Mg4 C225 C226 C238 -148.7(8) . . . . ?
C224 C225 C226 C227 -144.2(8) . . . . ?
C206 C225 C226 C227 0.0(9) . . . . ?
Mg4 C225 C226 C227 67.2(5) . . . . ?
C224 C225 C226 Mg4 148.6(8) . . . . ?
C206 C225 C226 Mg4 -67.2(6) . . . . ?
C238 C226 C227 C228 -0.9(12) . . . . ?
C225 C226 C227 C228 142.7(8) . . . . ?
Mg4 C226 C227 C228 -148.0(8) . . . . ?
C238 C226 C227 C207 -143.4(8) . . . . ?
C225 C226 C227 C207 0.2(8) . . . . ?
Mg4 C226 C227 C207 69.5(5) . . . . ?
C238 C226 C227 Mg4 147.1(8) . . . . ?
C225 C226 C227 Mg4 -69.3(6) . . . . ?
C206 C207 C227 C226 -0.4(8) . . . . ?
C208 C207 C227 C226 142.0(8) . . . . ?
Mg4 C207 C227 C226 -65.9(5) . . . . ?
C206 C207 C227 C228 -143.6(7) . . . . ?
C208 C207 C227 C228 -1.2(11) . . . . ?
Mg4 C207 C227 C228 151.0(8) . . . . ?
C206 C207 C227 Mg4 65.5(5) . . . . ?
C208 C207 C227 Mg4 -152.2(7) . . . . ?
C209 C210 C228 C227 -2.4(11) . . . . ?
C211 C210 C228 C227 139.9(8) . . . . ?
Mg5 C210 C228 C227 -134.0(17) . . . . ?
C209 C210 C228 C229 -142.0(8) . . . . ?
C211 C210 C228 C229 0.3(10) . . . . ?
Mg5 C210 C228 C229 86.4(19) . . . . ?
C226 C227 C228 C210 -135.4(8) . . . . ?
C207 C227 C228 C210 3.1(11) . . . . ?
Mg4 C227 C228 C210 118.6(11) . . . . ?
C226 C227 C228 C229 -0.4(12) . . . . ?
C207 C227 C228 C229 138.1(8) . . . . ?
Mg4 C227 C228 C229 -106.4(12) . . . . ?
C210 C228 C229 C239 141.7(8) . . . . ?
C227 C228 C229 C239 1.7(12) . . . . ?
C210 C228 C229 C230 -2.8(9) . . . . ?
C227 C228 C229 C230 -142.9(8) . . . . ?
C212 C211 C230 C231 3.5(13) . . . . ?
C210 C211 C230 C231 -142.2(8) . . . . ?
Mg5 C211 C230 C231 118.8(16) . . . . ?
C212 C211 C230 C229 141.7(8) . . . . ?
C210 C211 C230 C229 -4.1(10) . . . . ?
Mg5 C211 C230 C229 -103.1(17) . . . . ?
C239 C229 C230 C211 -139.2(8) . . . . ?
C228 C229 C230 C211 4.3(10) . . . . ?
C239 C229 C230 C231 -1.7(13) . . . . ?
C228 C229 C230 C231 141.9(8) . . . . ?
C211 C230 C231 C232 136.7(9) . . . . ?
C229 C230 C231 C232 2.5(12) . . . . ?
C211 C230 C231 C214 -5.0(12) . . . . ?
C229 C230 C231 C214 -139.1(8) . . . . ?
C211 C230 C231 Mg6 -116.4(12) . . . . ?
C229 C230 C231 Mg6 109.4(12) . . . . ?
C213 C214 C231 C232 -142.8(8) . . . . ?
C215 C214 C231 C232 -2.4(9) . . . . ?
Mg6 C214 C231 C232 65.4(6) . . . . ?
C213 C214 C231 C230 2.8(12) . . . . ?
C215 C214 C231 C230 143.2(8) . . . . ?
Mg6 C214 C231 C230 -149.0(8) . . . . ?
C213 C214 C231 Mg6 151.8(8) . . . . ?
C215 C214 C231 Mg6 -67.8(5) . . . . ?
C230 C231 C232 C240 -2.1(13) . . . . ?
C214 C231 C232 C240 143.4(8) . . . . ?
Mg6 C231 C232 C240 -149.7(8) . . . . ?
C230 C231 C232 C233 -143.7(8) . . . . ?
C214 C231 C232 C233 1.8(9) . . . . ?
Mg6 C231 C232 C233 68.7(5) . . . . ?
C230 C231 C232 Mg6 147.6(8) . . . . ?
C214 C231 C232 Mg6 -66.9(5) . . . . ?
C216 C215 C233 C234 -0.4(11) . . . . ?
C214 C215 C233 C234 -145.3(7) . . . . ?
Mg6 C215 C233 C234 153.8(7) . . . . ?
C216 C215 C233 C232 144.0(7) . . . . ?
C214 C215 C233 C232 -0.9(9) . . . . ?
Mg6 C215 C233 C232 -61.8(5) . . . . ?
C216 C215 C233 Mg6 -154.2(7) . . . . ?
C214 C215 C233 Mg6 60.9(6) . . . . ?
C231 C232 C233 C234 143.1(8) . . . . ?
C240 C232 C233 C234 0.4(12) . . . . ?
Mg6 C232 C233 C234 -150.4(8) . . . . ?
C231 C232 C233 C215 -0.5(9) . . . . ?
C240 C232 C233 C215 -143.3(8) . . . . ?
Mg6 C232 C233 C215 66.0(6) . . . . ?
C231 C232 C233 Mg6 -66.5(6) . . . . ?
C240 C232 C233 Mg6 150.7(8) . . . . ?
C215 C233 C234 C218 2.0(11) . . . . ?
C232 C233 C234 C218 -137.1(8) . . . . ?
Mg6 C233 C234 C218 118.4(12) . . . . ?
C215 C233 C234 C235 137.5(8) . . . . ?
C232 C233 C234 C235 -1.7(12) . . . . ?
Mg6 C233 C234 C235 -106.1(12) . . . . ?
C217 C218 C234 C233 -2.6(11) . . . . ?
C219 C218 C234 C233 141.2(7) . . . . ?
C217 C218 C234 C235 -142.4(7) . . . . ?
C219 C218 C234 C235 1.5(9) . . . . ?
C219 C221 C235 C236 -144.2(8) . . . . ?
C222 C221 C235 C236 0.3(13) . . . . ?
Mg3 C221 C235 C236 57.5(7) . . . . ?
C219 C221 C235 C234 -0.2(9) . . . . ?
C222 C221 C235 C234 144.4(8) . . . . ?
Mg3 C221 C235 C234 -158.5(6) . . . . ?
C219 C221 C235 Mg3 158.3(7) . . . . ?
C222 C221 C235 Mg3 -57.2(7) . . . . ?
C233 C234 C235 C236 2.3(12) . . . . ?
C218 C234 C235 C236 143.1(8) . . . . ?
C233 C234 C235 C221 -141.6(8) . . . . ?
C218 C234 C235 C221 -0.8(9) . . . . ?
C233 C234 C235 Mg3 141.6(15) . . . . ?
C218 C234 C235 Mg3 -77.6(19) . . . . ?
C221 C235 C236 C240 137.5(8) . . . . ?
C234 C235 C236 C240 -1.6(12) . . . . ?
Mg3 C235 C236 C240 -167.9(8) . . . . ?
C221 C235 C236 C237 0.1(12) . . . . ?
C234 C235 C236 C237 -139.1(8) . . . . ?
Mg3 C235 C236 C237 54.7(7) . . . . ?
C221 C235 C236 Mg3 -54.6(7) . . . . ?
C234 C235 C236 Mg3 166.2(8) . . . . ?
C222 C223 C237 C238 -138.2(9) . . . . ?
C224 C223 C237 C238 -0.6(13) . . . . ?
Mg3 C223 C237 C238 160.0(8) . . . . ?
C222 C223 C237 C236 0.7(13) . . . . ?
C224 C223 C237 C236 138.4(8) . . . . ?
Mg3 C223 C237 C236 -61.1(8) . . . . ?
C222 C223 C237 Mg3 61.8(7) . . . . ?
C224 C223 C237 Mg3 -160.5(8) . . . . ?
C235 C236 C237 C223 -0.6(13) . . . . ?
C240 C236 C237 C223 -143.4(8) . . . . ?
Mg3 C236 C237 C223 56.3(7) . . . . ?
C235 C236 C237 C238 142.9(8) . . . . ?
C240 C236 C237 C238 0.1(10) . . . . ?
Mg3 C236 C237 C238 -160.2(7) . . . . ?
C235 C236 C237 Mg3 -56.9(7) . . . . ?
C240 C236 C237 Mg3 160.3(6) . . . . ?
C227 C226 C238 C237 138.1(9) . . . . ?
C225 C226 C238 C237 -1.4(13) . . . . ?
Mg4 C226 C238 C237 -114.1(12) . . . . ?
C227 C226 C238 C239 1.0(12) . . . . ?
C225 C226 C238 C239 -138.5(9) . . . . ?
Mg4 C226 C238 C239 108.8(12) . . . . ?
C223 C237 C238 C226 1.8(13) . . . . ?
C236 C237 C238 C226 -141.5(8) . . . . ?
Mg3 C237 C238 C226 113.5(17) . . . . ?
C223 C237 C238 C239 142.9(8) . . . . ?
C236 C237 C238 C239 -0.3(10) . . . . ?
Mg3 C237 C238 C239 -105.4(18) . . . . ?
C230 C229 C239 C238 137.8(9) . . . . ?
C228 C229 C239 C238 -1.6(12) . . . . ?
C230 C229 C239 C240 0.4(13) . . . . ?
C228 C229 C239 C240 -139.0(8) . . . . ?
C226 C238 C239 C229 0.3(12) . . . . ?
C237 C238 C239 C229 -141.3(8) . . . . ?
C226 C238 C239 C240 142.0(8) . . . . ?
C237 C238 C239 C240 0.4(10) . . . . ?
C235 C236 C240 C232 0.3(12) . . . . ?
C237 C236 C240 C232 142.3(8) . . . . ?
Mg3 C236 C240 C232 -141.3(16) . . . . ?
C235 C236 C240 C239 -141.8(8) . . . . ?
C237 C236 C240 C239 0.2(10) . . . . ?
Mg3 C236 C240 C239 76.6(19) . . . . ?
C231 C232 C240 C236 -137.6(8) . . . . ?
C233 C232 C240 C236 0.4(12) . . . . ?
Mg6 C232 C240 C236 112.5(12) . . . . ?
C231 C232 C240 C239 0.9(12) . . . . ?
C233 C232 C240 C239 138.9(8) . . . . ?
Mg6 C232 C240 C239 -109.0(12) . . . . ?
C229 C239 C240 C236 142.3(8) . . . . ?
C238 C239 C240 C236 -0.4(10) . . . . ?
C229 C239 C240 C232 0.0(12) . . . . ?
C238 C239 C240 C232 -142.7(8) . . . . ?
C246 N13 C242 C243 -176.3(11) . . . . ?
Mg7 N13 C242 C243 3.7(16) . . . . ?
C246 N13 C242 C241 1.8(16) . . . . ?
Mg7 N13 C242 C241 -178.2(8) . . . . ?
N13 C242 C243 C244 3(2) . . . . ?
C241 C242 C243 C244 -175.7(13) . . . . ?
C255 N14 C244 C243 175.6(10) . . . . ?
Mg7 N14 C244 C243 -1.6(16) . . . . ?
C255 N14 C244 C245 -0.2(16) . . . . ?
Mg7 N14 C244 C245 -177.3(10) . . . . ?
C242 C243 C244 N14 -4(2) . . . . ?
C242 C243 C244 C245 172.2(14) . . . . ?
C242 N13 C246 C251 90.5(13) . . . . ?
Mg7 N13 C246 C251 -89.5(11) . . . . ?
C242 N13 C246 C247 -87.1(13) . . . . ?
Mg7 N13 C246 C247 92.9(11) . . . . ?
C251 C246 C247 C248 -3.9(17) . . . . ?
N13 C246 C247 C248 173.6(10) . . . . ?
C251 C246 C247 C252 174.1(11) . . . . ?
N13 C246 C247 C252 -8.4(16) . . . . ?
C246 C247 C248 C249 3.0(18) . . . . ?
C252 C247 C248 C249 -174.9(12) . . . . ?
C247 C248 C249 C250 0.1(19) . . . . ?
C247 C248 C249 C253 -177.4(12) . . . . ?
C248 C249 C250 C251 -2.3(19) . . . . ?
C253 C249 C250 C251 175.1(12) . . . . ?
C247 C246 C251 C250 1.7(17) . . . . ?
N13 C246 C251 C250 -176.0(10) . . . . ?
C247 C246 C251 C254 -176.2(12) . . . . ?
N13 C246 C251 C254 6.1(17) . . . . ?
C249 C250 C251 C246 1.5(19) . . . . ?
C249 C250 C251 C254 179.5(13) . . . . ?
C244 N14 C255 C260 -90.8(12) . . . . ?
Mg7 N14 C255 C260 86.4(10) . . . . ?
C244 N14 C255 C256 90.3(12) . . . . ?
Mg7 N14 C255 C256 -92.4(9) . . . . ?
C260 C255 C256 C257 3.6(14) . . . . ?
N14 C255 C256 C257 -177.6(9) . . . . ?
C260 C255 C256 C261 -178.3(9) . . . . ?
N14 C255 C256 C261 0.6(14) . . . . ?
C255 C256 C257 C258 -0.9(15) . . . . ?
C261 C256 C257 C258 -179.1(10) . . . . ?
C256 C257 C258 C259 -0.4(16) . . . . ?
C256 C257 C258 C262 177.8(10) . . . . ?
C257 C258 C259 C260 -0.9(16) . . . . ?
C262 C258 C259 C260 -179.2(11) . . . . ?
C258 C259 C260 C255 3.6(16) . . . . ?
C258 C259 C260 C263 -178.6(10) . . . . ?
C256 C255 C260 C259 -4.9(14) . . . . ?
N14 C255 C260 C259 176.2(9) . . . . ?
C256 C255 C260 C263 177.3(9) . . . . ?
N14 C255 C260 C263 -1.6(14) . . . . ?
C276 N15 C272 C273 179.5(14) . . . . ?
Mg8 N15 C272 C273 7(2) . . . . ?
C276 N15 C272 C271 -8(2) . . . . ?
Mg8 N15 C272 C271 179.3(12) . . . . ?
N15 C272 C273 C274 -12(3) . . . . ?
C271 C272 C273 C274 174.9(17) . . . . ?
C285 N16 C274 C273 -178.2(14) . . . . ?
Mg8 N16 C274 C273 -2(2) . . . . ?
C285 N16 C274 C275 4.3(19) . . . . ?
Mg8 N16 C274 C275 -179.8(11) . . . . ?
C272 C273 C274 N16 10(3) . . . . ?
C272 C273 C274 C275 -172.7(17) . . . . ?
C272 N15 C276 C281 98.5(13) . . . . ?
Mg8 N15 C276 C281 -88.4(10) . . . . ?
C272 N15 C276 C277 -85.5(13) . . . . ?
Mg8 N15 C276 C277 87.7(10) . . . . ?
C281 C276 C277 C278 -3.5(14) . . . . ?
N15 C276 C277 C278 -179.5(9) . . . . ?
C281 C276 C277 C282 172.3(10) . . . . ?
N15 C276 C277 C282 -3.7(14) . . . . ?
C276 C277 C278 C279 0.1(15) . . . . ?
C282 C277 C278 C279 -175.7(10) . . . . ?
C277 C278 C279 C280 3.0(15) . . . . ?
C277 C278 C279 C283 179.7(10) . . . . ?
C278 C279 C280 C281 -2.9(15) . . . . ?
C283 C279 C280 C281 -179.7(10) . . . . ?
C277 C276 C281 C280 3.5(14) . . . . ?
N15 C276 C281 C280 179.4(8) . . . . ?
C277 C276 C281 C284 -178.8(10) . . . . ?
N15 C276 C281 C284 -3.0(15) . . . . ?
C279 C280 C281 C276 -0.3(14) . . . . ?
C279 C280 C281 C284 -178.0(10) . . . . ?
C274 N16 C285 C286 93.2(14) . . . . ?
Mg8 N16 C285 C286 -82.5(13) . . . . ?
C274 N16 C285 C290 -89.6(14) . . . . ?
Mg8 N16 C285 C290 94.7(11) . . . . ?
C290 C285 C286 C287 6.6(18) . . . . ?
N16 C285 C286 C287 -176.2(10) . . . . ?
C290 C285 C286 C291 -175.9(14) . . . . ?
N16 C285 C286 C291 1.3(19) . . . . ?
C285 C286 C287 C288 0(2) . . . . ?
C291 C286 C287 C288 -176.9(16) . . . . ?
C286 C287 C288 C289 -4(2) . . . . ?
C286 C287 C288 C292 176.9(13) . . . . ?
C287 C288 C289 C290 1(2) . . . . ?
C292 C288 C289 C290 179.7(12) . . . . ?
C286 C285 C290 C289 -10.0(18) . . . . ?
N16 C285 C290 C289 172.8(11) . . . . ?
C286 C285 C290 C293 172.9(13) . . . . ?
N16 C285 C290 C293 -4.4(17) . . . . ?
C288 C289 C290 C285 6(2) . . . . ?
C288 C289 C290 C293 -176.7(14) . . . . ?
C306 N17 C302 C303 -178.4(12) . . . . ?
Mg9 N17 C302 C303 -2.4(17) . . . . ?
C306 N17 C302 C301 5.1(16) . . . . ?
Mg9 N17 C302 C301 -179.0(9) . . . . ?
N17 C302 C303 C304 3(2) . . . . ?
C301 C302 C303 C304 179.7(15) . . . . ?
C315 N18 C304 C303 -179.3(14) . . . . ?
Mg9 N18 C304 C303 -6(2) . . . . ?
C315 N18 C304 C305 2(2) . . . . ?
Mg9 N18 C304 C305 174.8(12) . . . . ?
C302 C303 C304 N18 2(3) . . . . ?
C302 C303 C304 C305 -179.2(15) . . . . ?
C302 N17 C306 C311 91.8(13) . . . . ?
Mg9 N17 C306 C311 -84.4(11) . . . . ?
C302 N17 C306 C307 -85.4(13) . . . . ?
Mg9 N17 C306 C307 98.4(10) . . . . ?
C311 C306 C307 C308 2.0(16) . . . . ?
N17 C306 C307 C308 179.2(10) . . . . ?
C311 C306 C307 C312 177.0(11) . . . . ?
N17 C306 C307 C312 -5.8(15) . . . . ?
C306 C307 C308 C309 -4.4(19) . . . . ?
C312 C307 C308 C309 -179.1(13) . . . . ?
C307 C308 C309 C310 5(2) . . . . ?
C307 C308 C309 C313 178.3(13) . . . . ?
C308 C309 C310 C311 -4(2) . . . . ?
C313 C309 C310 C311 -176.5(12) . . . . ?
N17 C306 C311 C310 -177.6(10) . . . . ?
C307 C306 C311 C310 -0.5(16) . . . . ?
N17 C306 C311 C314 4.5(16) . . . . ?
C307 C306 C311 C314 -178.3(10) . . . . ?
C309 C310 C311 C306 1.3(19) . . . . ?
C309 C310 C311 C314 179.2(13) . . . . ?
C304 N18 C315 C320 -90.6(14) . . . . ?
Mg9 N18 C315 C320 96.1(11) . . . . ?
C304 N18 C315 C316 95.4(14) . . . . ?
Mg9 N18 C315 C316 -77.8(12) . . . . ?
C320 C315 C316 C317 2.1(15) . . . . ?
N18 C315 C316 C317 175.7(9) . . . . ?
C320 C315 C316 C321 -178.2(11) . . . . ?
N18 C315 C316 C321 -4.5(16) . . . . ?
C315 C316 C317 C318 -1.0(17) . . . . ?
C321 C316 C317 C318 179.2(12) . . . . ?
C316 C317 C318 C319 -1.0(17) . . . . ?
C316 C317 C318 C322 -179.8(11) . . . . ?
C317 C318 C319 C320 2.0(16) . . . . ?
C322 C318 C319 C320 -179.2(11) . . . . ?
C316 C315 C320 C319 -1.1(16) . . . . ?
N18 C315 C320 C319 -174.9(9) . . . . ?
C316 C315 C320 C323 179.5(11) . . . . ?
N18 C315 C320 C323 5.7(16) . . . . ?
C318 C319 C320 C315 -1.0(16) . . . . ?
C318 C319 C320 C323 178.5(10) . . . . ?
C336 N19 C332 C333 -170.5(11) . . . . ?
Mg10 N19 C332 C333 3.5(17) . . . . ?
C336 N19 C332 C331 11.8(16) . . . . ?
Mg10 N19 C332 C331 -174.2(9) . . . . ?
N19 C332 C333 C334 10(2) . . . . ?
C331 C332 C333 C334 -171.7(12) . . . . ?
C345 N20 C334 C333 174.4(10) . . . . ?
Mg10 N20 C334 C333 -3.7(15) . . . . ?
C345 N20 C334 C335 -3.8(16) . . . . ?
Mg10 N20 C334 C335 178.0(9) . . . . ?
C332 C333 C334 N20 -10(2) . . . . ?
C332 C333 C334 C335 168.0(13) . . . . ?
C332 N19 C336 C341 84.3(13) . . . . ?
Mg10 N19 C336 C341 -90.0(11) . . . . ?
C332 N19 C336 C337 -101.3(12) . . . . ?
Mg10 N19 C336 C337 84.4(10) . . . . ?
C341 C336 C337 C338 0.6(15) . . . . ?
N19 C336 C337 C338 -173.7(9) . . . . ?
C341 C336 C337 C342 -178.6(11) . . . . ?
N19 C336 C337 C342 7.0(15) . . . . ?
C336 C337 C338 C339 -0.3(16) . . . . ?
C342 C337 C338 C339 178.9(11) . . . . ?
C337 C338 C339 C340 1.4(17) . . . . ?
C337 C338 C339 C343 -179.4(10) . . . . ?
C338 C339 C340 C341 -2.9(17) . . . . ?
C343 C339 C340 C341 178.0(11) . . . . ?
C337 C336 C341 C340 -2.0(16) . . . . ?
N19 C336 C341 C340 172.1(9) . . . . ?
C337 C336 C341 C344 -178.8(11) . . . . ?
N19 C336 C341 C344 -4.7(16) . . . . ?
C339 C340 C341 C336 3.1(17) . . . . ?
C339 C340 C341 C344 179.9(12) . . . . ?
C334 N20 C345 C346 94.1(12) . . . . ?
Mg10 N20 C345 C346 -87.5(10) . . . . ?
C334 N20 C345 C350 -95.5(11) . . . . ?
Mg10 N20 C345 C350 82.9(9) . . . . ?
C350 C345 C346 C347 0.0(15) . . . . ?
N20 C345 C346 C347 169.8(9) . . . . ?
C350 C345 C346 C351 -175.9(10) . . . . ?
N20 C345 C346 C351 -6.1(14) . . . . ?
C345 C346 C347 C348 -2.4(18) . . . . ?
C351 C346 C347 C348 173.5(12) . . . . ?
C346 C347 C348 C349 4(2) . . . . ?
C346 C347 C348 C352 -175.4(11) . . . . ?
C347 C348 C349 C350 -4(2) . . . . ?
C352 C348 C349 C350 175.7(11) . . . . ?
C346 C345 C350 C349 0.3(14) . . . . ?
N20 C345 C350 C349 -170.2(8) . . . . ?
C346 C345 C350 C353 -179.9(10) . . . . ?
N20 C345 C350 C353 9.6(14) . . . . ?
C348 C349 C350 C345 1.8(16) . . . . ?
C348 C349 C350 C353 -178.1(11) . . . . ?
C366 N21 C362 C363 -175.3(10) . . . . ?
Mg11 N21 C362 C363 1.2(14) . . . . ?
C366 N21 C362 C361 4.5(14) . . . . ?
Mg11 N21 C362 C361 -179.0(8) . . . . ?
N21 C362 C363 C364 5.7(19) . . . . ?
C361 C362 C363 C364 -174.2(12) . . . . ?
C375 N22 C364 C363 172.7(10) . . . . ?
Mg11 N22 C364 C363 -1.7(15) . . . . ?
C375 N22 C364 C365 -4.6(14) . . . . ?
Mg11 N22 C364 C365 -178.9(8) . . . . ?
C362 C363 C364 N22 -5(2) . . . . ?
C362 C363 C364 C365 171.9(11) . . . . ?
C362 N21 C366 C371 94.4(11) . . . . ?
Mg11 N21 C366 C371 -82.2(10) . . . . ?
C362 N21 C366 C367 -88.9(11) . . . . ?
Mg11 N21 C366 C367 94.5(9) . . . . ?
C371 C366 C367 C368 -4.7(14) . . . . ?
N21 C366 C367 C368 178.7(8) . . . . ?
C371 C366 C367 C372 175.7(10) . . . . ?
N21 C366 C367 C372 -0.9(14) . . . . ?
C366 C367 C368 C369 2.5(16) . . . . ?
C372 C367 C368 C369 -177.9(11) . . . . ?
C367 C368 C369 C370 -0.1(18) . . . . ?
C367 C368 C369 C373 -179.0(11) . . . . ?
C368 C369 C370 C371 -0.6(16) . . . . ?
C373 C369 C370 C371 178.5(10) . . . . ?
C367 C366 C371 C370 4.3(14) . . . . ?
N21 C366 C371 C370 -179.2(8) . . . . ?
C367 C366 C371 C374 -176.4(10) . . . . ?
N21 C366 C371 C374 0.1(14) . . . . ?
C369 C370 C371 C366 -1.5(14) . . . . ?
C369 C370 C371 C374 179.2(10) . . . . ?
C364 N22 C375 C380 -90.8(12) . . . . ?
Mg11 N22 C375 C380 83.8(10) . . . . ?
C364 N22 C375 C376 95.3(11) . . . . ?
Mg11 N22 C375 C376 -90.1(9) . . . . ?
C380 C375 C376 C377 -1.5(14) . . . . ?
N22 C375 C376 C377 172.6(8) . . . . ?
C380 C375 C376 C381 -178.4(10) . . . . ?
N22 C375 C376 C381 -4.4(15) . . . . ?
C375 C376 C377 C378 -1.8(15) . . . . ?
C381 C376 C377 C378 175.0(11) . . . . ?
C376 C377 C378 C379 4.0(16) . . . . ?
C376 C377 C378 C382 -173.7(11) . . . . ?
C377 C378 C379 C380 -3.0(16) . . . . ?
C382 C378 C379 C380 174.7(10) . . . . ?
N22 C375 C380 C379 -171.4(9) . . . . ?
C376 C375 C380 C379 2.4(14) . . . . ?
N22 C375 C380 C383 7.9(14) . . . . ?
C376 C375 C380 C383 -178.3(9) . . . . ?
C378 C379 C380 C375 -0.2(15) . . . . ?
C378 C379 C380 C383 -179.5(10) . . . . ?
C396 N23 C392 C393 170.4(12) . . . . ?
Mg12 N23 C392 C393 -8.6(17) . . . . ?
C396 N23 C392 C391 -3.6(17) . . . . ?
Mg12 N23 C392 C391 177.5(10) . . . . ?
N23 C392 C393 C394 -7(2) . . . . ?
C391 C392 C393 C394 167.5(14) . . . . ?
C405 N24 C394 C393 -168.8(11) . . . . ?
Mg12 N24 C394 C393 7.1(15) . . . . ?
C405 N24 C394 C395 8.7(14) . . . . ?
Mg12 N24 C394 C395 -175.4(8) . . . . ?
C392 C393 C394 N24 7(2) . . . . ?
C392 C393 C394 C395 -170.1(13) . . . . ?
C392 N23 C396 C401 94.5(12) . . . . ?
Mg12 N23 C396 C401 -86.4(10) . . . . ?
C392 N23 C396 C397 -93.2(12) . . . . ?
Mg12 N23 C396 C397 85.9(9) . . . . ?
C401 C396 C397 C398 3.4(14) . . . . ?
N23 C396 C397 C398 -168.9(8) . . . . ?
C401 C396 C397 C402 177.7(9) . . . . ?
N23 C396 C397 C402 5.5(13) . . . . ?
C396 C397 C398 C399 -0.6(14) . . . . ?
C402 C397 C398 C399 -175.0(10) . . . . ?
C397 C398 C399 C400 -2.2(16) . . . . ?
C397 C398 C399 C403 174.7(9) . . . . ?
C398 C399 C400 C401 2.3(18) . . . . ?
C403 C399 C400 C401 -174.2(10) . . . . ?
C397 C396 C401 C400 -3.4(15) . . . . ?
N23 C396 C401 C400 168.5(9) . . . . ?
C397 C396 C401 C404 -176.7(10) . . . . ?
N23 C396 C401 C404 -4.8(15) . . . . ?
C399 C400 C401 C396 0.5(17) . . . . ?
C399 C400 C401 C404 174.0(10) . . . . ?
C394 N24 C405 C406 85.8(12) . . . . ?
Mg12 N24 C405 C406 -90.2(10) . . . . ?
C394 N24 C405 C410 -100.4(11) . . . . ?
Mg12 N24 C405 C410 83.6(10) . . . . ?
C410 C405 C406 C407 -2.2(15) . . . . ?
N24 C405 C406 C407 171.9(9) . . . . ?
C410 C405 C406 C411 177.2(10) . . . . ?
N24 C405 C406 C411 -8.8(14) . . . . ?
C405 C406 C407 C408 1.0(18) . . . . ?
C411 C406 C407 C408 -178.3(11) . . . . ?
C406 C407 C408 C409 0.1(18) . . . . ?
C406 C407 C408 C412 178.3(12) . . . . ?
C407 C408 C409 C410 0.1(17) . . . . ?
C412 C408 C409 C410 -178.2(11) . . . . ?
C408 C409 C410 C405 -1.3(16) . . . . ?
C408 C409 C410 C413 -179.6(11) . . . . ?
C406 C405 C410 C409 2.3(15) . . . . ?
N24 C405 C410 C409 -171.5(9) . . . . ?
C406 C405 C410 C413 -179.3(9) . . . . ?
N24 C405 C410 C413 6.8(14) . . . . ?
C426 C421 C422 C423 -140.1(9) . . . . ?
C425 C421 C422 C423 -2.2(10) . . . . ?
Mg7 C421 C422 C423 64.1(7) . . . . ?
C426 C421 C422 C429 6.2(13) . . . . ?
C425 C421 C422 C429 144.1(8) . . . . ?
Mg7 C421 C422 C429 -149.6(8) . . . . ?
C426 C421 C422 Mg7 155.8(9) . . . . ?
C425 C421 C422 Mg7 -66.3(6) . . . . ?
C429 C422 C423 C424 -143.4(8) . . . . ?
C421 C422 C423 C424 1.5(10) . . . . ?
Mg7 C422 C423 C424 63.2(6) . . . . ?
C429 C422 C423 C432 0.7(13) . . . . ?
C421 C422 C423 C432 145.6(8) . . . . ?
Mg7 C422 C423 C432 -152.7(9) . . . . ?
C429 C422 C423 Mg7 153.4(8) . . . . ?
C421 C422 C423 Mg7 -61.7(6) . . . . ?
C422 C423 C424 C435 143.4(8) . . . . ?
C432 C423 C424 C435 -0.4(13) . . . . ?
Mg7 C423 C424 C435 -152.7(8) . . . . ?
C422 C423 C424 C425 -0.1(10) . . . . ?
C432 C423 C424 C425 -144.0(8) . . . . ?
Mg7 C423 C424 C425 63.7(6) . . . . ?
C422 C423 C424 Mg7 -63.9(6) . . . . ?
C432 C423 C424 Mg7 152.3(9) . . . . ?
C435 C424 C425 C438 0.0(12) . . . . ?
C423 C424 C425 C438 144.0(8) . . . . ?
Mg7 C424 C425 C438 -150.0(7) . . . . ?
C435 C424 C425 C421 -145.2(8) . . . . ?
C423 C424 C425 C421 -1.3(9) . . . . ?
Mg7 C424 C425 C421 64.8(6) . . . . ?
C435 C424 C425 Mg7 150.0(8) . . . . ?
C423 C424 C425 Mg7 -66.0(6) . . . . ?
C426 C421 C425 C438 -2.4(12) . . . . ?
C422 C421 C425 C438 -141.9(8) . . . . ?
Mg7 C421 C425 C438 149.7(8) . . . . ?
C426 C421 C425 C424 141.6(8) . . . . ?
C422 C421 C425 C424 2.1(9) . . . . ?
Mg7 C421 C425 C424 -66.2(6) . . . . ?
C426 C421 C425 Mg7 -152.1(8) . . . . ?
C422 C421 C425 Mg7 68.3(6) . . . . ?
C422 C421 C426 C440 134.4(9) . . . . ?
C425 C421 C426 C440 1.7(12) . . . . ?
Mg7 C421 C426 C440 -104.4(14) . . . . ?
C422 C421 C426 C427 -3.2(13) . . . . ?
C425 C421 C426 C427 -135.9(8) . . . . ?
Mg7 C421 C426 C427 118.0(13) . . . . ?
C422 C421 C426 Mg8 -111.1(12) . . . . ?
C425 C421 C426 Mg8 116.3(12) . . . . ?
Mg7 C421 C426 Mg8 10(2) . . . . ?
C421 C426 C427 C428 0.4(13) . . . . ?
C440 C426 C427 C428 -142.5(8) . . . . ?
Mg8 C426 C427 C428 150.6(8) . . . . ?
C421 C426 C427 C441 144.8(8) . . . . ?
C440 C426 C427 C441 1.9(9) . . . . ?
Mg8 C426 C427 C441 -65.0(6) . . . . ?
C421 C426 C427 Mg8 -150.3(8) . . . . ?
C440 C426 C427 Mg8 66.9(6) . . . . ?
C441 C427 C428 C444 -1.9(12) . . . . ?
C426 C427 C428 C444 138.7(9) . . . . ?
Mg8 C427 C428 C444 -110.8(13) . . . . ?
C441 C427 C428 C429 -141.2(8) . . . . ?
C426 C427 C428 C429 -0.6(13) . . . . ?
Mg8 C427 C428 C429 109.8(13) . . . . ?
C444 C428 C429 C422 -140.1(8) . . . . ?
C427 C428 C429 C422 3.7(13) . . . . ?
C444 C428 C429 C430 -1.9(9) . . . . ?
C427 C428 C429 C430 141.9(8) . . . . ?
C423 C422 C429 C428 135.9(9) . . . . ?
C421 C422 C429 C428 -6.4(13) . . . . ?
Mg7 C422 C429 C428 -106.9(13) . . . . ?
C423 C422 C429 C430 1.2(12) . . . . ?
C421 C422 C429 C430 -141.0(8) . . . . ?
Mg7 C422 C429 C430 118.5(13) . . . . ?
C428 C429 C430 C431 -140.9(8) . . . . ?
C422 C429 C430 C431 -0.9(12) . . . . ?
C428 C429 C430 C445 1.4(9) . . . . ?
C422 C429 C430 C445 141.4(8) . . . . ?
C445 C430 C431 C448 0.8(11) . . . . ?
C429 C430 C431 C448 138.0(8) . . . . ?
C445 C430 C431 C432 -138.5(8) . . . . ?
C429 C430 C431 C432 -1.4(13) . . . . ?
C430 C431 C432 C423 3.3(13) . . . . ?
C448 C431 C432 C423 -140.5(8) . . . . ?
C430 C431 C432 C433 140.6(8) . . . . ?
C448 C431 C432 C433 -3.2(9) . . . . ?
C422 C423 C432 C431 -3.0(13) . . . . ?
C424 C423 C432 C431 136.7(9) . . . . ?
Mg7 C423 C432 C431 -113.9(14) . . . . ?
C422 C423 C432 C433 -137.1(9) . . . . ?
C424 C423 C432 C433 2.6(12) . . . . ?
Mg7 C423 C432 C433 112.0(14) . . . . ?
C431 C432 C433 C434 -140.9(8) . . . . ?
C423 C432 C433 C434 -2.0(12) . . . . ?
C431 C432 C433 C449 3.1(9) . . . . ?
C423 C432 C433 C449 141.9(8) . . . . ?
C431 C432 C433 Mg11 87.7(13) . . . . ?
C423 C432 C433 Mg11 -133.4(11) . . . . ?
C449 C433 C434 C435 -139.6(9) . . . . ?
C432 C433 C434 C435 -0.8(13) . . . . ?
Mg11 C433 C434 C435 157.4(8) . . . . ?
C449 C433 C434 C452 1.2(13) . . . . ?
C432 C433 C434 C452 140.0(9) . . . . ?
Mg11 C433 C434 C452 -61.8(8) . . . . ?
C449 C433 C434 Mg11 63.1(7) . . . . ?
C432 C433 C434 Mg11 -158.1(8) . . . . ?
C425 C424 C435 C436 1.6(12) . . . . ?
C423 C424 C435 C436 -137.3(9) . . . . ?
Mg7 C424 C435 C436 107.1(13) . . . . ?
C425 C424 C435 C434 136.4(8) . . . . ?
C423 C424 C435 C434 -2.4(12) . . . . ?
Mg7 C424 C435 C434 -118.1(13) . . . . ?
C433 C434 C435 C424 3.0(12) . . . . ?
C452 C434 C435 C424 -140.9(8) . . . . ?
Mg11 C434 C435 C424 112.4(15) . . . . ?
C433 C434 C435 C436 142.6(8) . . . . ?
C452 C434 C435 C436 -1.3(9) . . . . ?
Mg11 C434 C435 C436 -108.0(16) . . . . ?
C424 C435 C436 C437 -2.1(12) . . . . ?
C434 C435 C436 C437 -141.4(8) . . . . ?
C424 C435 C436 C453 142.3(8) . . . . ?
C434 C435 C436 C453 3.1(9) . . . . ?
C435 C436 C437 C456 138.9(8) . . . . ?
C453 C436 C437 C456 -1.7(11) . . . . ?
C435 C436 C437 C438 1.1(12) . . . . ?
C453 C436 C437 C438 -139.5(8) . . . . ?
C424 C425 C438 C437 -1.1(12) . . . . ?
C421 C425 C438 C437 139.7(8) . . . . ?
Mg7 C425 C438 C437 -110.4(13) . . . . ?
C424 C425 C438 C439 -141.4(8) . . . . ?
C421 C425 C438 C439 -0.6(12) . . . . ?
Mg7 C425 C438 C439 109.3(12) . . . . ?
C436 C437 C438 C425 0.5(12) . . . . ?
C456 C437 C438 C425 -142.7(8) . . . . ?
C436 C437 C438 C439 144.1(8) . . . . ?
C456 C437 C438 C439 0.9(9) . . . . ?
C425 C438 C439 C440 4.4(12) . . . . ?
C437 C438 C439 C440 -140.1(8) . . . . ?
C425 C438 C439 C457 143.1(8) . . . . ?
C437 C438 C439 C457 -1.4(9) . . . . ?
C438 C439 C440 C426 -5.0(12) . . . . ?
C457 C439 C440 C426 -139.3(8) . . . . ?
C438 C439 C440 C460 135.5(9) . . . . ?
C457 C439 C440 C460 1.3(12) . . . . ?
C438 C439 C440 Mg8 -110.4(13) . . . . ?
C457 C439 C440 Mg8 115.3(12) . . . . ?
C421 C426 C440 C439 1.9(12) . . . . ?
C427 C426 C440 C439 143.6(8) . . . . ?
Mg8 C426 C440 C439 -149.9(8) . . . . ?
C421 C426 C440 C460 -143.0(8) . . . . ?
C427 C426 C440 C460 -1.3(10) . . . . ?
Mg8 C426 C440 C460 65.2(6) . . . . ?
C421 C426 C440 Mg8 151.8(8) . . . . ?
C427 C426 C440 Mg8 -66.5(6) . . . . ?
C428 C427 C441 C442 0.8(12) . . . . ?
C426 C427 C441 C442 -144.6(8) . . . . ?
Mg8 C427 C441 C442 151.4(8) . . . . ?
C428 C427 C441 C460 143.5(8) . . . . ?
C426 C427 C441 C460 -1.9(10) . . . . ?
Mg8 C427 C441 C460 -65.9(6) . . . . ?
C428 C427 C441 Mg8 -150.6(8) . . . . ?
C426 C427 C441 Mg8 64.0(6) . . . . ?
C427 C441 C442 C462 138.8(8) . . . . ?
C460 C441 C442 C462 0.7(13) . . . . ?
Mg8 C441 C442 C462 -113.5(14) . . . . ?
C427 C441 C442 C443 0.7(12) . . . . ?
C460 C441 C442 C443 -137.5(9) . . . . ?
Mg8 C441 C442 C443 108.3(14) . . . . ?
C462 C442 C443 C444 -142.7(8) . . . . ?
C441 C442 C443 C444 -1.2(12) . . . . ?
C462 C442 C443 C464 1.0(9) . . . . ?
C441 C442 C443 C464 142.6(8) . . . . ?
C442 C443 C444 C428 0.1(12) . . . . ?
C464 C443 C444 C428 -139.3(8) . . . . ?
C442 C443 C444 C445 138.2(8) . . . . ?
C464 C443 C444 C445 -1.2(11) . . . . ?
C427 C428 C444 C443 1.4(12) . . . . ?
C429 C428 C444 C443 144.2(8) . . . . ?
C427 C428 C444 C445 -141.1(8) . . . . ?
C429 C428 C444 C445 1.7(9) . . . . ?
C443 C444 C445 C446 -0.2(11) . . . . ?
C428 C444 C445 C446 141.9(7) . . . . ?
C443 C444 C445 C430 -142.9(7) . . . . ?
C428 C444 C445 C430 -0.8(9) . . . . ?
C431 C430 C445 C446 -0.7(11) . . . . ?
C429 C430 C445 C446 -143.7(7) . . . . ?
C431 C430 C445 C444 142.6(8) . . . . ?
C429 C430 C445 C444 -0.4(8) . . . . ?
C444 C445 C446 C465 1.1(10) . . . . ?
C430 C445 C446 C465 140.1(7) . . . . ?
C444 C445 C446 C447 -139.0(8) . . . . ?
C430 C445 C446 C447 0.0(11) . . . . ?
C444 C445 C446 Mg10 111.1(14) . . . . ?
C430 C445 C446 Mg10 -110.0(13) . . . . ?
C445 C446 C447 C448 0.6(12) . . . . ?
C465 C446 C447 C448 -142.9(8) . . . . ?
Mg10 C446 C447 C448 155.1(8) . . . . ?
C445 C446 C447 C467 143.1(7) . . . . ?
C465 C446 C447 C467 -0.4(9) . . . . ?
Mg10 C446 C447 C467 -62.4(5) . . . . ?
C445 C446 C447 Mg10 -154.4(7) . . . . ?
C465 C446 C447 Mg10 62.0(6) . . . . ?
C446 C447 C448 C431 -0.6(12) . . . . ?
C467 C447 C448 C431 -137.4(8) . . . . ?
Mg10 C447 C448 C431 118.5(13) . . . . ?
C446 C447 C448 C449 136.7(8) . . . . ?
C467 C447 C448 C449 -0.2(12) . . . . ?
Mg10 C447 C448 C449 -104.2(14) . . . . ?
C430 C431 C448 C447 -0.2(12) . . . . ?
C432 C431 C448 C447 143.4(8) . . . . ?
C430 C431 C448 C449 -141.6(8) . . . . ?
C432 C431 C448 C449 2.0(9) . . . . ?
C447 C448 C449 C433 -141.7(8) . . . . ?
C431 C448 C449 C433 0.0(9) . . . . ?
C447 C448 C449 C450 0.6(12) . . . . ?
C431 C448 C449 C450 142.2(8) . . . . ?
C447 C448 C449 Mg11 131.1(13) . . . . ?
C431 C448 C449 Mg11 -87.2(15) . . . . ?
C434 C433 C449 C448 142.6(8) . . . . ?
C432 C433 C449 C448 -1.9(9) . . . . ?
Mg11 C433 C449 C448 -151.5(6) . . . . ?
C434 C433 C449 C450 0.4(12) . . . . ?
C432 C433 C449 C450 -144.0(8) . . . . ?
Mg11 C433 C449 C450 66.4(7) . . . . ?
C434 C433 C449 Mg11 -66.0(8) . . . . ?
C432 C433 C449 Mg11 149.6(6) . . . . ?
C448 C449 C450 C468 0.5(13) . . . . ?
C433 C449 C450 C468 138.7(9) . . . . ?
Mg11 C449 C450 C468 -159.0(8) . . . . ?
C448 C449 C450 C451 -140.3(8) . . . . ?
C433 C449 C450 C451 -2.1(12) . . . . ?
Mg11 C449 C450 C451 60.3(7) . . . . ?
C448 C449 C450 Mg11 159.4(8) . . . . ?
C433 C449 C450 Mg11 -62.3(7) . . . . ?
C468 C450 C451 C452 -143.1(9) . . . . ?
C449 C450 C451 C452 2.1(13) . . . . ?
Mg11 C450 C451 C452 57.3(8) . . . . ?
C468 C450 C451 C470 0.0(10) . . . . ?
C449 C450 C451 C470 145.2(8) . . . . ?
Mg11 C450 C451 C470 -159.6(6) . . . . ?
C468 C450 C451 Mg11 159.6(7) . . . . ?
C449 C450 C451 Mg11 -55.1(7) . . . . ?
C470 C451 C452 C434 -138.7(9) . . . . ?
C450 C451 C452 C434 -0.5(14) . . . . ?
Mg11 C451 C452 C434 55.2(8) . . . . ?
C470 C451 C452 C453 0.6(12) . . . . ?
C450 C451 C452 C453 138.8(9) . . . . ?
Mg11 C451 C452 C453 -165.5(8) . . . . ?
C470 C451 C452 Mg11 166.1(7) . . . . ?
C450 C451 C452 Mg11 -55.7(8) . . . . ?
C433 C434 C452 C451 -1.2(13) . . . . ?
C435 C434 C452 C451 143.7(9) . . . . ?
Mg11 C434 C452 C451 -58.1(8) . . . . ?
C433 C434 C452 C453 -146.0(8) . . . . ?
C435 C434 C452 C453 -1.0(9) . . . . ?
Mg11 C434 C452 C453 157.2(6) . . . . ?
C433 C434 C452 Mg11 56.9(7) . . . . ?
C435 C434 C452 Mg11 -158.2(7) . . . . ?
C437 C436 C453 C454 3.4(11) . . . . ?
C435 C436 C453 C454 -141.6(7) . . . . ?
C437 C436 C453 C452 141.1(8) . . . . ?
C435 C436 C453 C452 -3.8(9) . . . . ?
C451 C452 C453 C454 -3.1(12) . . . . ?
C434 C452 C453 C454 141.4(8) . . . . ?
Mg11 C452 C453 C454 -142.9(14) . . . . ?
C451 C452 C453 C436 -141.7(8) . . . . ?
C434 C452 C453 C436 2.9(9) . . . . ?
Mg11 C452 C453 C436 78.6(17) . . . . ?
C436 C453 C454 C471 135.7(8) . . . . ?
C452 C453 C454 C471 2.0(12) . . . . ?
C436 C453 C454 C455 -2.6(11) . . . . ?
C452 C453 C454 C455 -136.3(8) . . . . ?
C436 C453 C454 Mg12 -117.3(12) . . . . ?
C452 C453 C454 Mg12 109.0(12) . . . . ?
C453 C454 C455 C456 0.2(11) . . . . ?
C471 C454 C455 C456 -143.2(7) . . . . ?
Mg12 C454 C455 C456 152.3(7) . . . . ?
C453 C454 C455 C473 145.5(7) . . . . ?
C471 C454 C455 C473 2.0(9) . . . . ?
Mg12 C454 C455 C473 -62.5(6) . . . . ?
C453 C454 C455 Mg12 -152.1(7) . . . . ?
C471 C454 C455 Mg12 64.5(5) . . . . ?
C473 C455 C456 C437 -138.9(8) . . . . ?
C454 C455 C456 C437 1.4(11) . . . . ?
Mg12 C455 C456 C437 107.7(14) . . . . ?
C473 C455 C456 C457 0.4(11) . . . . ?
C454 C455 C456 C457 140.7(8) . . . . ?
Mg12 C455 C456 C457 -113.0(14) . . . . ?
C436 C437 C456 C455 -0.6(11) . . . . ?
C438 C437 C456 C455 141.8(7) . . . . ?
C436 C437 C456 C457 -142.6(8) . . . . ?
C438 C437 C456 C457 -0.1(9) . . . . ?
C455 C456 C457 C458 -2.7(11) . . . . ?
C437 C456 C457 C458 140.1(8) . . . . ?
C455 C456 C457 C439 -143.5(7) . . . . ?
C437 C456 C457 C439 -0.7(9) . . . . ?
C440 C439 C457 C458 -1.2(12) . . . . ?
C438 C439 C457 C458 -141.0(8) . . . . ?
C440 C439 C457 C456 141.1(8) . . . . ?
C438 C439 C457 C456 1.3(8) . . . . ?
C456 C457 C458 C459 -137.3(9) . . . . ?
C439 C457 C458 C459 -1.2(12) . . . . ?
C456 C457 C458 C474 3.0(12) . . . . ?
C439 C457 C458 C474 139.0(8) . . . . ?
C457 C458 C459 C460 3.7(13) . . . . ?
C474 C458 C459 C460 -139.7(9) . . . . ?
C457 C458 C459 C461 141.8(8) . . . . ?
C474 C458 C459 C461 -1.6(10) . . . . ?
C458 C459 C460 C441 136.0(9) . . . . ?
C461 C459 C460 C441 1.5(13) . . . . ?
C458 C459 C460 C440 -3.6(13) . . . . ?
C461 C459 C460 C440 -138.1(9) . . . . ?
C458 C459 C460 Mg8 -110.0(13) . . . . ?
C461 C459 C460 Mg8 115.4(13) . . . . ?
C442 C441 C460 C459 -0.5(13) . . . . ?
C427 C441 C460 C459 -142.7(9) . . . . ?
Mg8 C441 C460 C459 152.4(9) . . . . ?
C442 C441 C460 C440 143.3(8) . . . . ?
C427 C441 C460 C440 1.1(10) . . . . ?
Mg8 C441 C460 C440 -63.8(6) . . . . ?
C442 C441 C460 Mg8 -152.9(8) . . . . ?
C427 C441 C460 Mg8 64.9(6) . . . . ?
C439 C440 C460 C459 1.1(13) . . . . ?
C426 C440 C460 C459 145.3(8) . . . . ?
Mg8 C440 C460 C459 -150.9(8) . . . . ?
C439 C440 C460 C441 -144.1(8) . . . . ?
C426 C440 C460 C441 0.1(10) . . . . ?
Mg8 C440 C460 C441 63.9(6) . . . . ?
C439 C440 C460 Mg8 152.0(8) . . . . ?
C426 C440 C460 Mg8 -63.8(6) . . . . ?
C460 C459 C461 C475 141.2(8) . . . . ?
C458 C459 C461 C475 0.9(9) . . . . ?
C460 C459 C461 C462 -2.6(12) . . . . ?
C458 C459 C461 C462 -142.9(8) . . . . ?
C460 C459 C461 Mg9 -121.8(12) . . . . ?
C458 C459 C461 Mg9 97.9(14) . . . . ?
C441 C442 C462 C461 -1.8(12) . . . . ?
C443 C442 C462 C461 140.2(8) . . . . ?
C441 C442 C462 C463 -141.2(8) . . . . ?
C443 C442 C462 C463 0.8(9) . . . . ?
C441 C442 C462 Mg9 110.8(15) . . . . ?
C443 C442 C462 Mg9 -107.2(16) . . . . ?
C475 C461 C462 C442 -137.0(9) . . . . ?
C459 C461 C462 C442 2.9(13) . . . . ?
Mg9 C461 C462 C442 157.5(8) . . . . ?
C475 C461 C462 C463 -1.4(12) . . . . ?
C459 C461 C462 C463 138.4(9) . . . . ?
Mg9 C461 C462 C463 -67.0(7) . . . . ?
C475 C461 C462 Mg9 65.6(7) . . . . ?
C459 C461 C462 Mg9 -154.6(8) . . . . ?
C442 C462 C463 C477 141.8(8) . . . . ?
C461 C462 C463 C477 1.3(12) . . . . ?
Mg9 C462 C463 C477 -60.4(8) . . . . ?
C442 C462 C463 C464 -2.4(9) . . . . ?
C461 C462 C463 C464 -142.9(8) . . . . ?
Mg9 C462 C463 C464 155.5(6) . . . . ?
C442 C462 C463 Mg9 -157.8(7) . . . . ?
C461 C462 C463 Mg9 61.7(7) . . . . ?
C477 C463 C464 C465 -3.4(12) . . . . ?
C462 C463 C464 C465 142.7(8) . . . . ?
Mg9 C463 C464 C465 -144.7(12) . . . . ?
C477 C463 C464 C443 -143.2(7) . . . . ?
C462 C463 C464 C443 2.9(9) . . . . ?
Mg9 C463 C464 C443 75.5(16) . . . . ?
C444 C443 C464 C465 1.7(11) . . . . ?
C442 C443 C464 C465 -142.8(7) . . . . ?
C444 C443 C464 C463 142.0(8) . . . . ?
C442 C443 C464 C463 -2.5(9) . . . . ?
C463 C464 C465 C446 -135.8(8) . . . . ?
C443 C464 C465 C446 -0.7(11) . . . . ?
C463 C464 C465 C466 2.5(12) . . . . ?
C443 C464 C465 C466 137.6(8) . . . . ?
C463 C464 C465 Mg10 104.2(13) . . . . ?
C443 C464 C465 Mg10 -120.7(13) . . . . ?
C445 C446 C465 C464 -0.7(11) . . . . ?
C447 C446 C465 C464 143.1(7) . . . . ?
Mg10 C446 C465 C464 -155.2(7) . . . . ?
C445 C446 C465 C466 -143.4(7) . . . . ?
C447 C446 C465 C466 0.5(9) . . . . ?
Mg10 C446 C465 C466 62.1(5) . . . . ?
C445 C446 C465 Mg10 154.5(7) . . . . ?
C447 C446 C465 Mg10 -61.6(5) . . . . ?
C464 C465 C466 C478 -0.2(12) . . . . ?
C446 C465 C466 C478 143.2(7) . . . . ?
Mg10 C465 C466 C478 -150.9(8) . . . . ?
C464 C465 C466 C467 -143.7(8) . . . . ?
C446 C465 C466 C467 -0.3(9) . . . . ?
Mg10 C465 C466 C467 65.6(6) . . . . ?
C464 C465 C466 Mg10 150.7(7) . . . . ?
C446 C465 C466 Mg10 -65.9(5) . . . . ?
C478 C466 C467 C468 -0.4(13) . . . . ?
C465 C466 C467 C468 143.2(8) . . . . ?
Mg10 C466 C467 C468 -148.4(9) . . . . ?
C478 C466 C467 C447 -143.6(8) . . . . ?
C465 C466 C467 C447 0.1(9) . . . . ?
Mg10 C466 C467 C447 68.5(6) . . . . ?
C478 C466 C467 Mg10 147.9(8) . . . . ?
C465 C466 C467 Mg10 -68.4(5) . . . . ?
C448 C447 C467 C468 -1.3(12) . . . . ?
C446 C447 C467 C468 -143.4(8) . . . . ?
Mg10 C447 C467 C468 149.7(8) . . . . ?
C448 C447 C467 C466 142.4(8) . . . . ?
C446 C447 C467 C466 0.2(9) . . . . ?
Mg10 C447 C467 C466 -66.6(6) . . . . ?
C448 C447 C467 Mg10 -151.0(8) . . . . ?
C446 C447 C467 Mg10 66.8(5) . . . . ?
C466 C467 C468 C469 -0.8(13) . . . . ?
C447 C467 C468 C469 138.4(9) . . . . ?
Mg10 C467 C468 C469 -109.2(13) . . . . ?
C466 C467 C468 C450 -137.0(9) . . . . ?
C447 C467 C468 C450 2.3(12) . . . . ?
Mg10 C467 C468 C450 114.7(13) . . . . ?
C451 C450 C468 C467 141.8(8) . . . . ?
C449 C450 C468 C467 -1.9(13) . . . . ?
Mg11 C450 C468 C467 -112.3(16) . . . . ?
C451 C450 C468 C469 0.7(10) . . . . ?
C449 C450 C468 C469 -143.0(8) . . . . ?
Mg11 C450 C468 C469 106.7(17) . . . . ?
C467 C468 C469 C479 1.5(13) . . . . ?
C450 C468 C469 C479 142.1(8) . . . . ?
C467 C468 C469 C470 -141.7(9) . . . . ?
C450 C468 C469 C470 -1.2(10) . . . . ?
C452 C451 C470 C471 3.0(12) . . . . ?
C450 C451 C470 C471 -140.6(8) . . . . ?
Mg11 C451 C470 C471 139.1(15) . . . . ?
C452 C451 C470 C469 142.8(8) . . . . ?
C450 C451 C470 C469 -0.7(9) . . . . ?
Mg11 C451 C470 C469 -81.0(18) . . . . ?
C468 C469 C470 C471 140.5(8) . . . . ?
C479 C469 C470 C471 -3.0(13) . . . . ?
C468 C469 C470 C451 1.2(10) . . . . ?
C479 C469 C470 C451 -142.3(8) . . . . ?
C451 C470 C471 C472 138.8(8) . . . . ?
C469 C470 C471 C472 3.9(13) . . . . ?
C451 C470 C471 C454 -4.0(12) . . . . ?
C469 C470 C471 C454 -138.9(9) . . . . ?
C451 C470 C471 Mg12 -114.4(11) . . . . ?
C469 C470 C471 Mg12 110.7(11) . . . . ?
C453 C454 C471 C470 1.5(12) . . . . ?
C455 C454 C471 C470 144.8(8) . . . . ?
Mg12 C454 C471 C470 -148.3(8) . . . . ?
C453 C454 C471 C472 -145.0(8) . . . . ?
C455 C454 C471 C472 -1.8(9) . . . . ?
Mg12 C454 C471 C472 65.2(6) . . . . ?
C453 C454 C471 Mg12 149.8(8) . . . . ?
C455 C454 C471 Mg12 -66.9(6) . . . . ?
C470 C471 C472 C480 -1.8(13) . . . . ?
C454 C471 C472 C480 144.7(8) . . . . ?
Mg12 C471 C472 C480 -149.1(8) . . . . ?
C470 C471 C472 C473 -145.7(8) . . . . ?
C454 C471 C472 C473 0.8(9) . . . . ?
Mg12 C471 C472 C473 67.0(5) . . . . ?
C470 C471 C472 Mg12 147.3(8) . . . . ?
C454 C471 C472 Mg12 -66.2(6) . . . . ?
C471 C472 C473 C474 140.7(8) . . . . ?
C480 C472 C473 C474 -2.3(13) . . . . ?
Mg12 C472 C473 C474 -153.6(8) . . . . ?
C471 C472 C473 C455 0.5(9) . . . . ?
C480 C472 C473 C455 -142.5(8) . . . . ?
Mg12 C472 C473 C455 66.2(5) . . . . ?
C471 C472 C473 Mg12 -65.8(5) . . . . ?
C480 C472 C473 Mg12 151.3(8) . . . . ?
C456 C455 C473 C474 1.5(11) . . . . ?
C454 C455 C473 C474 -142.5(8) . . . . ?
Mg12 C455 C473 C474 155.2(7) . . . . ?
C456 C455 C473 C472 142.5(8) . . . . ?
C454 C455 C473 C472 -1.6(9) . . . . ?
Mg12 C455 C473 C472 -63.8(5) . . . . ?
C456 C455 C473 Mg12 -153.7(8) . . . . ?
C454 C455 C473 Mg12 62.2(6) . . . . ?
C472 C473 C474 C458 -137.1(8) . . . . ?
C455 C473 C474 C458 -1.3(12) . . . . ?
Mg12 C473 C474 C458 113.7(14) . . . . ?
C472 C473 C474 C475 0.2(13) . . . . ?
C455 C473 C474 C475 136.1(8) . . . . ?
Mg12 C473 C474 C475 -108.9(14) . . . . ?
C459 C458 C474 C473 143.6(8) . . . . ?
C457 C458 C474 C473 -0.9(12) . . . . ?
C459 C458 C474 C475 1.6(10) . . . . ?
C457 C458 C474 C475 -142.9(8) . . . . ?
C462 C461 C475 C476 1.0(12) . . . . ?
C459 C461 C475 C476 -143.6(8) . . . . ?
Mg9 C461 C475 C476 65.3(8) . . . . ?
C462 C461 C475 C474 144.6(8) . . . . ?
C459 C461 C475 C474 0.1(9) . . . . ?
Mg9 C461 C475 C474 -151.0(6) . . . . ?
C462 C461 C475 Mg9 -64.3(7) . . . . ?
C459 C461 C475 Mg9 151.1(7) . . . . ?
C473 C474 C475 C476 1.3(13) . . . . ?
C458 C474 C475 C476 144.0(8) . . . . ?
C473 C474 C475 C461 -143.7(8) . . . . ?
C458 C474 C475 C461 -1.0(9) . . . . ?
C473 C474 C475 Mg9 138.5(12) . . . . ?
C458 C474 C475 Mg9 -78.8(15) . . . . ?
C461 C475 C476 C480 138.9(9) . . . . ?
C474 C475 C476 C480 -0.9(13) . . . . ?
Mg9 C475 C476 C480 -162.4(8) . . . . ?
C461 C475 C476 C477 -0.3(13) . . . . ?
C474 C475 C476 C477 -140.1(9) . . . . ?
Mg9 C475 C476 C477 58.4(8) . . . . ?
C461 C475 C476 Mg9 -58.7(7) . . . . ?
C474 C475 C476 Mg9 161.5(9) . . . . ?
C464 C463 C477 C478 2.1(12) . . . . ?
C462 C463 C477 C478 -138.5(9) . . . . ?
Mg9 C463 C477 C478 167.4(8) . . . . ?
C464 C463 C477 C476 140.0(8) . . . . ?
C462 C463 C477 C476 -0.6(13) . . . . ?
Mg9 C463 C477 C476 -54.7(7) . . . . ?
C464 C463 C477 Mg9 -165.3(8) . . . . ?
C462 C463 C477 Mg9 54.1(7) . . . . ?
C475 C476 C477 C463 0.1(12) . . . . ?
C480 C476 C477 C463 -145.1(8) . . . . ?
Mg9 C476 C477 C463 53.6(7) . . . . ?
C475 C476 C477 C478 143.8(8) . . . . ?
C480 C476 C477 C478 -1.4(9) . . . . ?
Mg9 C476 C477 C478 -162.7(7) . . . . ?
C475 C476 C477 Mg9 -53.5(7) . . . . ?
C480 C476 C477 Mg9 161.3(7) . . . . ?
C467 C466 C478 C477 138.2(9) . . . . ?
C465 C466 C478 C477 -1.2(11) . . . . ?
Mg10 C466 C478 C477 -116.6(12) . . . . ?
C467 C466 C478 C479 0.9(12) . . . . ?
C465 C466 C478 C479 -138.5(8) . . . . ?
Mg10 C466 C478 C479 106.0(12) . . . . ?
C463 C477 C478 C466 0.2(12) . . . . ?
C476 C477 C478 C466 -141.4(7) . . . . ?
Mg9 C477 C478 C466 134.0(19) . . . . ?
C463 C477 C478 C479 142.0(8) . . . . ?
C476 C477 C478 C479 0.4(9) . . . . ?
Mg9 C477 C478 C479 -84(2) . . . . ?
C466 C478 C479 C480 142.0(8) . . . . ?
C477 C478 C479 C480 0.8(10) . . . . ?
C466 C478 C479 C469 -0.1(12) . . . . ?
C477 C478 C479 C469 -141.3(8) . . . . ?
C468 C469 C479 C480 -139.3(9) . . . . ?
C470 C469 C479 C480 0.1(13) . . . . ?
C468 C469 C479 C478 -1.1(13) . . . . ?
C470 C469 C479 C478 138.2(9) . . . . ?
C478 C479 C480 C472 -139.9(8) . . . . ?
C469 C479 C480 C472 2.0(13) . . . . ?
C478 C479 C480 C476 -1.7(10) . . . . ?
C469 C479 C480 C476 140.3(8) . . . . ?
C471 C472 C480 C479 -1.2(13) . . . . ?
C473 C472 C480 C479 137.7(9) . . . . ?
Mg12 C472 C480 C479 -107.4(14) . . . . ?
C471 C472 C480 C476 -136.3(9) . . . . ?
C473 C472 C480 C476 2.7(12) . . . . ?
Mg12 C472 C480 C476 117.6(13) . . . . ?
C475 C476 C480 C479 -141.6(9) . . . . ?
C477 C476 C480 C479 1.9(10) . . . . ?
Mg9 C476 C480 C479 99.9(19) . . . . ?
C475 C476 C480 C472 -1.1(13) . . . . ?
C477 C476 C480 C472 142.4(8) . . . . ?
Mg9 C476 C480 C472 -119.6(17) . . . . ?


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




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

data_3b'
_database_code_depnum_ccdc_archive 'CCDC 1914902'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C110 H66 Mg2 N4'
_chemical_formula_moiety         'C110 H66 Mg2 N4'
_chemical_formula_weight         1492.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.8575(5)
_cell_length_b                   20.1901(4)
_cell_length_c                   25.5394(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.745(3)
_cell_angle_gamma                90.0000
_cell_volume                     8081.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17600
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      67.71
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112.00
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.973

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            84228
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_theta_max         68.314
_diffrn_reflns_theta_min         2.803
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14677
_reflns_number_gt                11041
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1192
_refine_ls_wR_factor_ref         0.3459
_refine_ls_wR_factor_gt          0.3310
_refine_ls_number_restraints     110
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14677
_refine_ls_number_parameters     1071
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1506P)²+15.2572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.54378(16) 0.25783(12) 0.88585(11) 0.0884(7) Uani 1 1 d . . . . .
Mg2 Mg 0.10132(15) 0.24955(9) 0.93101(9) 0.0743(6) Uani 1 1 d . . . . .
N1 N 0.5941(4) 0.3314(3) 0.9299(2) 0.0846(16) Uani 1 1 d . . . . .
N2 N 0.6351(4) 0.1933(3) 0.9093(3) 0.0853(16) Uani 1 1 d . . . . .
N3 N 0.0348(3) 0.3210(2) 0.9580(2) 0.0674(13) Uani 1 1 d . . . . .
N4 N 0.0749(3) 0.1790(2) 0.97807(18) 0.0649(12) Uani 1 1 d . . . . .
C1 C 0.7024(5) 0.3889(4) 0.9906(3) 0.095(2) Uani 1 1 d . . . . .
H1A H 0.660118 0.403215 1.012513 0.114 Uiso 1 1 calc R U . . .
H1B H 0.712162 0.424658 0.966249 0.114 Uiso 1 1 calc R U . . .
H1C H 0.756094 0.378206 1.013420 0.114 Uiso 1 1 calc R U . . .
C2 C 0.6699(4) 0.3284(4) 0.9592(3) 0.0815(19) Uani 1 1 d . . . . .
C3 C 0.7201(4) 0.2712(4) 0.9640(3) 0.082(2) Uani 1 1 d . . . . .
H3 H 0.773499 0.275827 0.986333 0.099 Uiso 1 1 calc R U . . .
C4 C 0.7055(4) 0.2091(4) 0.9420(3) 0.0813(19) Uani 1 1 d . . . . .
C5 C 0.7736(5) 0.1569(4) 0.9582(4) 0.109(3) Uani 1 1 d . . . . .
H5A H 0.828394 0.172577 0.949741 0.131 Uiso 1 1 calc R U . . .
H5B H 0.757573 0.115707 0.939021 0.131 Uiso 1 1 calc R U . . .
H5C H 0.778564 0.148901 0.996427 0.131 Uiso 1 1 calc R U . . .
C6 C 0.5422(5) 0.3907(3) 0.9279(4) 0.092(2) Uani 1 1 d . . . . .
C7 C 0.4830(5) 0.3947(3) 0.9626(3) 0.089(2) Uani 1 1 d . . . . .
C8 C 0.4264(6) 0.4487(3) 0.9571(4) 0.112(3) Uani 1 1 d . . . . .
H8 H 0.385733 0.452963 0.980686 0.134 Uiso 1 1 calc R U . . .
C9 C 0.4288(8) 0.4942(4) 0.9192(5) 0.133(4) Uani 1 1 d . . . . .
H9 H 0.389732 0.530202 0.916261 0.160 Uiso 1 1 calc R U . . .
C10 C 0.4862(9) 0.4898(4) 0.8850(5) 0.140(4) Uani 1 1 d . . . . .
H10 H 0.485905 0.522568 0.858305 0.169 Uiso 1 1 calc R U . . .
C11 C 0.5463(7) 0.4377(4) 0.8880(4) 0.121(3) Uani 1 1 d . . . . .
C12 C 0.4779(5) 0.3430(4) 1.0053(4) 0.106(3) Uani 1 1 d D . . . .
H12A H 0.471063 0.299235 0.987703 0.128 Uiso 1 1 calc R U . . .
H12B H 0.533632 0.342541 1.028782 0.128 Uiso 1 1 calc R U . . .
C13 C 0.4118(7) 0.3488(7) 1.0388(5) 0.177(6) Uani 1 1 d D . . . .
H13A H 0.355785 0.341980 1.017441 0.212 Uiso 1 1 calc R U . . .
H13B H 0.414151 0.393048 1.054788 0.212 Uiso 1 1 calc R U . . .
H13C H 0.421126 0.315308 1.066898 0.212 Uiso 1 1 calc R U . . .
C14 C 0.6105(10) 0.4276(7) 0.8484(6) 0.179(6) Uani 1 1 d D . . . .
H14A H 0.668814 0.425255 0.868754 0.214 Uiso 1 1 calc R U . . .
H14B H 0.598416 0.384434 0.830453 0.214 Uiso 1 1 calc R U . . .
C15 C 0.6090(14) 0.4800(11) 0.8073(9) 0.313(15) Uani 1 1 d D . . . .
H15A H 0.636290 0.520165 0.823458 0.376 Uiso 1 1 calc R U . . .
H15B H 0.549739 0.489839 0.792256 0.376 Uiso 1 1 calc R U . . .
H15C H 0.639907 0.464515 0.779235 0.376 Uiso 1 1 calc R U . . .
C16 C 0.6197(5) 0.1278(4) 0.8899(4) 0.105(2) Uani 1 1 d . . . . .
C17 C 0.5797(7) 0.0811(5) 0.9215(6) 0.145(4) Uani 1 1 d D . . . .
C18 C 0.5577(11) 0.0232(7) 0.8944(9) 0.202(7) Uani 1 1 d . . . . .
H18 H 0.534500 -0.010478 0.913931 0.242 Uiso 1 1 calc R U . . .
C19 C 0.5649(14) 0.0074(8) 0.8427(10) 0.227(9) Uani 1 1 d . . . . .
H19 H 0.543042 -0.032966 0.826985 0.272 Uiso 1 1 calc R U . . .
C20 C 0.6065(8) 0.0542(7) 0.8143(7) 0.169(5) Uani 1 1 d . . . . .
H20 H 0.617380 0.044116 0.779642 0.203 Uiso 1 1 calc R U . . .
C21 C 0.6319(6) 0.1158(5) 0.8374(5) 0.121(3) Uani 1 1 d D . . . .
C22 C 0.5701(7) 0.0967(7) 0.9813(6) 0.153(5) Uani 1 1 d D . . . .
H22A H 0.582236 0.056748 1.003680 0.183 Uiso 1 1 calc R U . . .
H22B H 0.609507 0.132511 0.995745 0.183 Uiso 1 1 calc R U . . .
C23 C 0.4820(8) 0.1172(7) 0.9792(7) 0.203(8) Uani 1 1 d D . . . .
H23A H 0.444826 0.086907 0.956156 0.244 Uiso 1 1 calc R U . . .
H23B H 0.475005 0.162251 0.964982 0.244 Uiso 1 1 calc R U . . .
H23C H 0.466658 0.116136 1.014900 0.244 Uiso 1 1 calc R U . . .
C24 C 0.6724(7) 0.1659(6) 0.8044(5) 0.139(3) Uani 1 1 d D . . . .
H24A H 0.649151 0.159033 0.766620 0.166 Uiso 1 1 calc R U . . .
H24B H 0.656010 0.210958 0.814312 0.166 Uiso 1 1 calc R U . . .
C25 C 0.7658(9) 0.1620(10) 0.8108(9) 0.259(11) Uani 1 1 d . . . . .
H25A H 0.782597 0.128183 0.786851 0.311 Uiso 1 1 calc R U . . .
H25B H 0.788281 0.150097 0.847506 0.311 Uiso 1 1 calc R U . . .
H25C H 0.788956 0.205005 0.802380 0.311 Uiso 1 1 calc R U . . .
C31 C -0.0527(4) 0.3686(3) 1.0196(3) 0.0779(18) Uani 1 1 d . . . . .
H31A H -0.097588 0.384180 0.991647 0.093 Uiso 1 1 calc R U . . .
H31B H -0.012289 0.404638 1.030109 0.093 Uiso 1 1 calc R U . . .
H31C H -0.078404 0.354334 1.050301 0.093 Uiso 1 1 calc R U . . .
C32 C -0.0062(4) 0.3108(3) 0.9991(2) 0.0589(13) Uani 1 1 d . . . . .
C33 C -0.0092(4) 0.2510(3) 1.0245(2) 0.0674(15) Uani 1 1 d . . . . .
H33 H -0.041269 0.251644 1.053051 0.081 Uiso 1 1 calc R U . . .
C34 C 0.0263(4) 0.1896(3) 1.0158(2) 0.0669(15) Uani 1 1 d . . . . .
C35 C 0.0084(5) 0.1319(4) 1.0507(3) 0.091(2) Uani 1 1 d . . . . .
H35A H 0.060965 0.119536 1.073982 0.109 Uiso 1 1 calc R U . . .
H35B H -0.012459 0.094068 1.028440 0.109 Uiso 1 1 calc R U . . .
H35C H -0.034978 0.145008 1.072290 0.109 Uiso 1 1 calc R U . . .
C36 C 0.0277(4) 0.3831(3) 0.9290(3) 0.0710(17) Uani 1 1 d . . . . .
C37 C -0.0412(5) 0.3926(3) 0.8911(3) 0.083(2) Uani 1 1 d . . . . .
C38 C -0.0423(6) 0.4506(4) 0.8596(4) 0.117(3) Uani 1 1 d . . . . .
H38 H -0.089982 0.459441 0.833271 0.140 Uiso 1 1 calc R U . . .
C39 C 0.0237(8) 0.4932(4) 0.8668(5) 0.112(3) Uani 1 1 d . . . . .
H39 H 0.022256 0.531246 0.844846 0.135 Uiso 1 1 calc R U . . .
C40 C 0.0908(7) 0.4834(3) 0.9038(5) 0.115(4) Uani 1 1 d . . . . .
H40 H 0.135635 0.515072 0.908067 0.138 Uiso 1 1 calc R U . . .
C41 C 0.0972(5) 0.4273(3) 0.9370(4) 0.091(2) Uani 1 1 d . . . . .
C42 C -0.1125(6) 0.3424(5) 0.8794(4) 0.123(3) Uani 1 1 d . . . . .
H42A H -0.086964 0.297527 0.882066 0.147 Uiso 0.59(4) 1 calc R U P A 1
H42B H -0.149376 0.346026 0.907281 0.147 Uiso 0.59(4) 1 calc R U P A 1
H42C H -0.098087 0.312988 0.851055 0.147 Uiso 0.41(4) 1 calc R U P A 2
H42D H -0.111405 0.314690 0.911521 0.147 Uiso 0.41(4) 1 calc R U P A 2
C43 C -0.1630(19) 0.3481(14) 0.8308(13) 0.157(11) Uani 0.59(4) 1 d . U P A 1
H43A H -0.206940 0.313582 0.827202 0.236 Uiso 0.59(4) 1 calc R U P A 1
H43B H -0.190396 0.391792 0.827994 0.236 Uiso 0.59(4) 1 calc R U P A 1
H43C H -0.127810 0.343158 0.802709 0.236 Uiso 0.59(4) 1 calc R U P A 1
C43A C -0.2009(16) 0.3647(18) 0.8635(16) 0.134(13) Uani 0.41(4) 1 d . U P A 2
H43D H -0.238570 0.326082 0.857570 0.201 Uiso 0.41(4) 1 calc R U P A 2
H43E H -0.218174 0.392266 0.891624 0.201 Uiso 0.41(4) 1 calc R U P A 2
H43F H -0.204775 0.390554 0.830784 0.201 Uiso 0.41(4) 1 calc R U P A 2
C44 C 0.1743(6) 0.4153(4) 0.9785(5) 0.123(4) Uani 1 1 d D . . . .
H44A H 0.179468 0.366923 0.984447 0.148 Uiso 1 1 calc R U . . .
H44B H 0.225386 0.429677 0.963587 0.148 Uiso 1 1 calc R U . . .
C45 C 0.1771(8) 0.4474(8) 1.0306(6) 0.206(8) Uani 1 1 d D . . . .
H45A H 0.134731 0.426798 1.049719 0.247 Uiso 1 1 calc R U . . .
H45B H 0.164230 0.494663 1.025664 0.247 Uiso 1 1 calc R U . . .
H45C H 0.234097 0.442056 1.051193 0.247 Uiso 1 1 calc R U . . .
C46 C 0.1120(4) 0.1147(3) 0.9705(2) 0.0645(15) Uani 1 1 d . . . . .
C47 C 0.0723(5) 0.0718(3) 0.9317(2) 0.0689(16) Uani 1 1 d . . . . .
C48 C 0.1168(5) 0.0151(3) 0.9206(3) 0.0796(19) Uani 1 1 d . . . . .
H48 H 0.091675 -0.014206 0.893554 0.096 Uiso 1 1 calc R U . . .
C49 C 0.1953(6) 0.0008(3) 0.9477(3) 0.092(2) Uani 1 1 d . . . . .
H49 H 0.223930 -0.038238 0.939281 0.111 Uiso 1 1 calc R U . . .
C50 C 0.2349(5) 0.0427(3) 0.9880(3) 0.093(2) Uani 1 1 d . . . . .
H50 H 0.288809 0.031728 1.007712 0.111 Uiso 1 1 calc R U . . .
C51 C 0.1926(5) 0.1014(3) 0.9985(3) 0.0780(18) Uani 1 1 d . . . . .
C52 C -0.0147(6) 0.0866(4) 0.9016(3) 0.091(2) Uani 1 1 d . . . . .
H52A H -0.056373 0.086790 0.926797 0.109 Uiso 0.59(4) 1 calc R U P A 1
H52B H -0.013962 0.131609 0.886310 0.109 Uiso 0.59(4) 1 calc R U P A 1
H52C H -0.012026 0.083589 0.863181 0.109 Uiso 0.41(4) 1 calc R U P A 2
H52D H -0.030043 0.132739 0.909246 0.109 Uiso 0.41(4) 1 calc R U P A 2
C53 C -0.0450(12) 0.0387(8) 0.8577(7) 0.140(7) Uani 0.664(17) 1 d . U P B 1
H53A H -0.101830 0.051803 0.840193 0.210 Uiso 0.664(17) 1 calc R U P B 1
H53B H -0.005172 0.038935 0.831869 0.210 Uiso 0.664(17) 1 calc R U P B 1
H53C H -0.047660 -0.005966 0.872430 0.210 Uiso 0.664(17) 1 calc R U P B 1
C53A C -0.0869(15) 0.0395(12) 0.9148(9) 0.089(8) Uiso 0.336(17) 1 d . U P B 2
H53D H -0.141357 0.052321 0.893673 0.134 Uiso 0.336(17) 1 calc R U P B 2
H53E H -0.073350 -0.006263 0.906393 0.134 Uiso 0.336(17) 1 calc R U P B 2
H53F H -0.091396 0.042967 0.952535 0.134 Uiso 0.336(17) 1 calc R U P B 2
C54 C 0.2368(6) 0.1479(4) 1.0410(4) 0.103(2) Uani 1 1 d D . . . .
H54A H 0.194584 0.166016 1.062005 0.124 Uiso 1 1 calc R U . . .
H54B H 0.280373 0.123142 1.065259 0.124 Uiso 1 1 calc R U . . .
C55 C 0.2763(11) 0.2006(7) 1.0168(6) 0.193(7) Uani 1 1 d D . . . .
H55A H 0.283686 0.187774 0.980796 0.232 Uiso 1 1 calc R U . . .
H55B H 0.332226 0.210066 1.037613 0.232 Uiso 1 1 calc R U . . .
H55C H 0.240361 0.240181 1.015474 0.232 Uiso 1 1 calc R U . . .
C61 C 0.4096(4) 0.2255(3) 0.8421(2) 0.0640(14) Uani 1 1 d . . . . .
C62 C 0.3363(5) 0.2289(3) 0.8678(2) 0.0725(17) Uani 1 1 d . . . . .
C63 C 0.2878(5) 0.1676(3) 0.8572(2) 0.0772(19) Uani 1 1 d . . . . .
C64 C 0.3302(4) 0.1286(3) 0.8236(2) 0.0682(16) Uani 1 1 d . . . . .
C65 C 0.4028(4) 0.1645(3) 0.8126(2) 0.0642(14) Uani 1 1 d . . . . .
C66 C 0.4393(4) 0.2853(3) 0.8183(3) 0.0722(16) Uani 1 1 d . . . . .
C67 C 0.4600(4) 0.2805(3) 0.7656(3) 0.0752(17) Uani 1 1 d . . . . .
C68 C 0.4571(4) 0.2210(4) 0.7381(3) 0.0795(19) Uani 1 1 d . . . . .
C69 C 0.4275(4) 0.1608(3) 0.7626(3) 0.0719(16) Uani 1 1 d . . . . .
C70 C 0.3785(5) 0.1218(3) 0.7219(3) 0.0783(19) Uani 1 1 d . . . . .
C71 C 0.3073(5) 0.0864(3) 0.7313(3) 0.0789(19) Uani 1 1 d . . . . .
C72 C 0.2832(5) 0.0893(3) 0.7827(3) 0.0726(17) Uani 1 1 d . . . . .
C73 C 0.1906(6) 0.0915(3) 0.7769(4) 0.099(3) Uani 1 1 d . . . . .
C74 C 0.1504(5) 0.1309(4) 0.8099(3) 0.086(2) Uani 1 1 d . . . . .
C75 C 0.1985(6) 0.1694(4) 0.8507(3) 0.086(2) Uani 1 1 d . . . . .
C76 C 0.1530(6) 0.2294(4) 0.8571(3) 0.093(3) Uani 1 1 d . . . . .
C77 C 0.2001(6) 0.2892(4) 0.8673(2) 0.085(2) Uani 1 1 d . . . . .
C78 C 0.2923(5) 0.2893(3) 0.8731(2) 0.0782(19) Uani 1 1 d . . . . .
C79 C 0.3205(5) 0.3486(3) 0.8484(2) 0.0713(17) Uani 1 1 d . . . . .
C80 C 0.3903(5) 0.3464(3) 0.8214(3) 0.0737(18) Uani 1 1 d . . . . .
C81 C 0.4306(4) 0.3416(4) 0.7374(3) 0.0793(19) Uani 1 1 d . . . . .
C82 C 0.4005(4) 0.3384(4) 0.6839(3) 0.085(2) Uani 1 1 d . . . . .
C83 C 0.3967(5) 0.2770(4) 0.6547(3) 0.082(2) Uani 1 1 d . . . . .
C84 C 0.4241(4) 0.2192(4) 0.6826(3) 0.0806(19) Uani 1 1 d D . . . .
C85 C 0.3753(5) 0.1567(3) 0.6711(3) 0.082(2) Uani 1 1 d D . . . .
C86 C 0.3056(6) 0.1576(4) 0.6347(3) 0.090(2) Uani 1 1 d . . . . .
C87 C 0.2297(6) 0.1218(3) 0.6453(3) 0.092(2) Uani 1 1 d . . . . .
C88 C 0.2316(6) 0.0866(3) 0.6921(3) 0.091(2) Uani 1 1 d . . . . .
C89 C 0.1590(6) 0.0905(3) 0.7201(4) 0.094(2) Uani 1 1 d . . . . .
C90 C 0.0890(6) 0.1263(3) 0.6990(4) 0.099(3) Uani 1 1 d . . . . .
C91 C 0.0443(5) 0.1671(4) 0.7349(5) 0.112(3) Uani 1 1 d . . . . .
C92 C 0.0761(6) 0.1687(4) 0.7883(5) 0.104(3) Uani 1 1 d . . . . .
C93 C 0.0790(5) 0.2307(4) 0.8170(4) 0.096(2) Uani 1 1 d . . . . .
C94 C 0.0503(5) 0.2887(4) 0.7895(4) 0.092(2) Uani 1 1 d . . . . .
C95 C 0.0994(5) 0.3488(4) 0.8009(3) 0.088(2) Uani 1 1 d . . . . .
C96 C 0.1713(6) 0.3500(3) 0.8377(3) 0.083(2) Uani 1 1 d . . . . .
C97 C 0.2461(5) 0.3862(3) 0.8269(2) 0.079(2) Uani 1 1 d . . . . .
C98 C 0.2437(5) 0.4215(3) 0.7790(3) 0.0738(17) Uani 1 1 d . . . . .
C99 C 0.3162(5) 0.4187(3) 0.7523(3) 0.0750(19) Uani 1 1 d . . . . .
C100 C 0.3877(5) 0.3815(3) 0.7716(3) 0.0782(19) Uani 1 1 d . . . . .
C101 C 0.2856(5) 0.4162(3) 0.6954(3) 0.0732(17) Uani 1 1 d . . . . .
C102 C 0.3269(5) 0.3775(3) 0.6621(3) 0.081(2) Uani 1 1 d . . . . .
C103 C 0.2759(5) 0.3379(3) 0.6203(2) 0.0784(18) Uani 1 1 d . . . . .
C104 C 0.3221(5) 0.2768(4) 0.6166(2) 0.0807(19) Uani 1 1 d . . . . .
C105 C 0.2736(6) 0.2179(4) 0.6064(2) 0.087(2) Uani 1 1 d . . . . .
C106 C 0.1847(6) 0.2195(3) 0.6001(3) 0.085(2) Uani 1 1 d . . . . .
C107 C 0.1548(7) 0.1602(3) 0.6240(3) 0.096(3) Uani 1 1 d . . . . .
C108 C 0.0855(6) 0.1633(4) 0.6510(4) 0.103(3) Uani 1 1 d . . . . .
C109 C 0.0401(5) 0.2247(4) 0.6547(4) 0.097(3) Uani 1 1 d . . . . .
C110 C 0.0150(4) 0.2284(4) 0.7059(4) 0.099(3) Uani 1 1 d . . . . .
C111 C 0.0194(4) 0.2879(4) 0.7347(4) 0.091(2) Uani 1 1 d . . . . .
C112 C 0.0496(4) 0.3474(3) 0.7097(3) 0.0792(18) Uani 1 1 d . . . . .
C113 C 0.0978(5) 0.3864(3) 0.7511(3) 0.0781(18) Uani 1 1 d . . . . .
C114 C 0.1694(5) 0.4213(3) 0.7409(3) 0.0737(17) Uani 1 1 d . . . . .
C115 C 0.1940(4) 0.4185(2) 0.6887(2) 0.0694(16) Uani 1 1 d . . . . .
C116 C 0.1462(4) 0.3803(3) 0.6491(3) 0.0708(16) Uani 1 1 d . . . . .
C117 C 0.1889(5) 0.3398(3) 0.6138(2) 0.0714(16) Uani 1 1 d . . . . .
C118 C 0.1399(5) 0.2793(3) 0.6043(2) 0.0761(18) Uani 1 1 d . . . . .
C119 C 0.0687(5) 0.2810(3) 0.6309(3) 0.0823(19) Uani 1 1 d . . . . .
C120 C 0.0714(4) 0.3443(3) 0.6611(3) 0.0742(17) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 1.957(6) . ?
Mg1 N2 1.973(6) . ?
Mg1 C66 2.272(6) . ?
Mg1 C61 2.341(7) . ?
Mg2 N4 1.950(5) . ?
Mg2 N3 1.973(5) . ?
Mg2 C76 2.206(6) . ?
Mg2 C77 2.551(7) . ?
N1 C2 1.317(8) . ?
N1 C6 1.450(9) . ?
N2 C4 1.327(9) . ?
N2 C16 1.420(11) . ?
N3 C32 1.333(7) . ?
N3 C36 1.451(7) . ?
N4 C34 1.340(7) . ?
N4 C46 1.450(7) . ?
C1 C2 1.508(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.399(10) . ?
C3 C4 1.379(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.520(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.387(12) . ?
C6 C11 1.402(12) . ?
C7 C8 1.405(10) . ?
C7 C12 1.522(11) . ?
C8 C9 1.340(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(16) . ?
C10 H10 0.9500 . ?
C11 C14 1.553(18) . ?
C12 C13 1.455(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.488(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.405(14) . ?
C16 C17 1.449(14) . ?
C17 C18 1.38(2) . ?
C17 C22 1.589(14) . ?
C18 C19 1.38(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(15) . ?
C20 H20 0.9500 . ?
C21 C24 1.518(13) . ?
C22 C23 1.450(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.467(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.515(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.375(8) . ?
C33 C34 1.394(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.519(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.358(10) . ?
C36 C41 1.409(9) . ?
C37 C38 1.419(10) . ?
C37 C42 1.514(12) . ?
C38 C39 1.346(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.325(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.410(12) . ?
C40 H40 0.9500 . ?
C41 C44 1.511(13) . ?
C42 C43 1.38(2) . ?
C42 C43A 1.47(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 C45 1.475(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.392(9) . ?
C46 C51 1.393(10) . ?
C47 C48 1.396(9) . ?
C47 C52 1.504(11) . ?
C48 C49 1.361(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.408(9) . ?
C50 H50 0.9500 . ?
C51 C54 1.523(11) . ?
C52 C53 1.503(16) . ?
C52 C53A 1.56(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54 C55 1.422(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C61 C62 1.419(9) . ?
C61 C65 1.439(8) . ?
C61 C66 1.463(9) . ?
C62 C78 1.423(8) . ?
C62 C63 1.459(10) . ?
C63 C75 1.401(11) . ?
C63 C64 1.410(8) . ?
C64 C65 1.424(9) . ?
C64 C72 1.427(9) . ?
C65 C69 1.394(8) . ?
C66 C67 1.437(10) . ?
C66 C80 1.466(9) . ?
C67 C68 1.388(10) . ?
C67 C81 1.469(9) . ?
C68 C84 1.435(10) . ?
C68 C69 1.475(9) . ?
C69 C70 1.436(10) . ?
C70 C71 1.388(10) . ?
C70 C85 1.470(9) . ?
C71 C72 1.424(9) . ?
C71 C88 1.440(11) . ?
C72 C73 1.455(11) . ?
C73 C74 1.382(11) . ?
C73 C89 1.462(12) . ?
C74 C75 1.424(11) . ?
C74 C92 1.441(12) . ?
C75 C76 1.431(10) . ?
C76 C77 1.422(12) . ?
C76 C93 1.437(12) . ?
C77 C78 1.447(11) . ?
C77 C96 1.479(9) . ?
C78 C79 1.456(10) . ?
C79 C80 1.391(10) . ?
C79 C97 1.439(9) . ?
C80 C100 1.452(9) . ?
C81 C82 1.378(10) . ?
C81 C100 1.434(11) . ?
C82 C83 1.443(11) . ?
C82 C102 1.447(10) . ?
C83 C84 1.402(9) . ?
C83 C104 1.413(11) . ?
C84 C85 1.488(10) . ?
C85 C86 1.331(11) . ?
C86 C87 1.465(12) . ?
C86 C105 1.466(10) . ?
C87 C88 1.387(11) . ?
C87 C107 1.454(11) . ?
C88 C89 1.446(12) . ?
C89 C90 1.365(12) . ?
C90 C108 1.428(12) . ?
C90 C91 1.491(14) . ?
C91 C92 1.380(14) . ?
C91 C110 1.482(12) . ?
C92 C93 1.447(12) . ?
C93 C94 1.406(11) . ?
C94 C111 1.411(12) . ?
C94 C95 1.447(12) . ?
C95 C96 1.363(11) . ?
C95 C113 1.476(10) . ?
C96 C97 1.456(11) . ?
C97 C98 1.412(9) . ?
C98 C114 1.410(9) . ?
C98 C99 1.424(10) . ?
C99 C100 1.387(10) . ?
C99 C101 1.461(9) . ?
C101 C102 1.390(10) . ?
C101 C115 1.438(9) . ?
C102 C103 1.473(10) . ?
C103 C117 1.365(10) . ?
C103 C104 1.445(10) . ?
C104 C105 1.417(11) . ?
C105 C106 1.395(12) . ?
C106 C118 1.414(10) . ?
C106 C107 1.456(11) . ?
C107 C108 1.386(13) . ?
C108 C109 1.445(11) . ?
C109 C119 1.396(11) . ?
C109 C110 1.424(13) . ?
C110 C111 1.404(12) . ?
C111 C112 1.476(10) . ?
C112 C120 1.338(10) . ?
C112 C113 1.441(10) . ?
C113 C114 1.395(10) . ?
C114 C115 1.446(9) . ?
C115 C116 1.399(9) . ?
C116 C117 1.459(9) . ?
C116 C120 1.463(10) . ?
C117 C118 1.448(9) . ?
C118 C119 1.403(11) . ?
C119 C120 1.492(9) . ?

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
N1 Mg1 N2 96.3(3) . . ?
N1 Mg1 C66 116.0(2) . . ?
N2 Mg1 C66 144.0(3) . . ?
N1 Mg1 C61 138.4(3) . . ?
N2 Mg1 C61 122.2(3) . . ?
C66 Mg1 C61 36.9(2) . . ?
N4 Mg2 N3 98.2(2) . . ?
N4 Mg2 C76 122.3(2) . . ?
N3 Mg2 C76 136.2(3) . . ?
N4 Mg2 C77 146.3(2) . . ?
N3 Mg2 C77 114.0(2) . . ?
C76 Mg2 C77 33.8(3) . . ?
C2 N1 C6 121.4(6) . . ?
C2 N1 Mg1 123.4(5) . . ?
C6 N1 Mg1 115.3(4) . . ?
C4 N2 C16 121.9(6) . . ?
C4 N2 Mg1 122.7(5) . . ?
C16 N2 Mg1 115.4(5) . . ?
C32 N3 C36 121.7(5) . . ?
C32 N3 Mg2 120.8(4) . . ?
C36 N3 Mg2 117.3(4) . . ?
C34 N4 C46 121.9(5) . . ?
C34 N4 Mg2 121.9(4) . . ?
C46 N4 Mg2 116.2(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.0(7) . . ?
N1 C2 C1 118.4(7) . . ?
C3 C2 C1 118.6(6) . . ?
C4 C3 C2 131.1(6) . . ?
C4 C3 H3 114.5 . . ?
C2 C3 H3 114.5 . . ?
N2 C4 C3 123.3(6) . . ?
N2 C4 C5 119.9(7) . . ?
C3 C4 C5 116.7(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 122.3(8) . . ?
C7 C6 N1 117.5(7) . . ?
C11 C6 N1 119.7(9) . . ?
C6 C7 C8 117.8(8) . . ?
C6 C7 C12 122.2(6) . . ?
C8 C7 C12 120.0(9) . . ?
C9 C8 C7 121.0(11) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 121.0(10) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 115.9(12) . . ?
C6 C11 C14 119.4(9) . . ?
C10 C11 C14 124.5(10) . . ?
C13 C12 C7 119.3(8) . . ?
C13 C12 H12A 107.5 . . ?
C7 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
C7 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
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 . . ?
C15 C14 C11 115.0(14) . . ?
C15 C14 H14A 108.5 . . ?
C11 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 N2 116.9(8) . . ?
C21 C16 C17 123.8(10) . . ?
N2 C16 C17 118.5(10) . . ?
C18 C17 C16 111.8(15) . . ?
C18 C17 C22 126.7(13) . . ?
C16 C17 C22 121.4(10) . . ?
C17 C18 C19 128.8(17) . . ?
C17 C18 H18 115.6 . . ?
C19 C18 H18 115.6 . . ?
C18 C19 C20 116.6(15) . . ?
C18 C19 H19 121.7 . . ?
C20 C19 H19 121.7 . . ?
C21 C20 C19 120.2(16) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C16 C21 C20 118.6(12) . . ?
C16 C21 C24 123.0(9) . . ?
C20 C21 C24 118.3(13) . . ?
C23 C22 C17 104.6(12) . . ?
C23 C22 H22A 110.8 . . ?
C17 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C17 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 114.1(11) . . ?
C25 C24 H24A 108.7 . . ?
C21 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C21 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 124.3(5) . . ?
N3 C32 C31 118.3(5) . . ?
C33 C32 C31 117.4(5) . . ?
C32 C33 C34 131.5(5) . . ?
C32 C33 H33 114.3 . . ?
C34 C33 H33 114.3 . . ?
N4 C34 C33 123.2(5) . . ?
N4 C34 C35 118.7(5) . . ?
C33 C34 C35 118.2(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 122.7(6) . . ?
C37 C36 N3 118.5(6) . . ?
C41 C36 N3 118.4(7) . . ?
C36 C37 C38 117.4(7) . . ?
C36 C37 C42 122.7(6) . . ?
C38 C37 C42 119.8(8) . . ?
C39 C38 C37 120.5(10) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.7(8) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 121.7(8) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 116.0(9) . . ?
C36 C41 C44 122.1(7) . . ?
C40 C41 C44 121.8(8) . . ?
C43 C42 C37 115.8(14) . . ?
C43A C42 C37 120.1(16) . . ?
C43 C42 H42A 108.3 . . ?
C37 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C37 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C43A C42 H42C 107.3 . . ?
C37 C42 H42C 107.3 . . ?
C43A C42 H42D 107.3 . . ?
C37 C42 H42D 107.3 . . ?
H42C C42 H42D 106.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45 C44 C41 118.2(9) . . ?
C45 C44 H44A 107.8 . . ?
C41 C44 H44A 107.8 . . ?
C45 C44 H44B 107.8 . . ?
C41 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
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 . . ?
C47 C46 C51 121.8(5) . . ?
C47 C46 N4 120.3(6) . . ?
C51 C46 N4 117.5(6) . . ?
C46 C47 C48 117.8(7) . . ?
C46 C47 C52 121.3(6) . . ?
C48 C47 C52 120.8(6) . . ?
C49 C48 C47 121.5(7) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 121.1(6) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C51 118.3(8) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C46 C51 C50 119.4(7) . . ?
C46 C51 C54 122.4(6) . . ?
C50 C51 C54 118.2(7) . . ?
C53 C52 C47 114.7(9) . . ?
C47 C52 C53A 114.4(10) . . ?
C53 C52 H52A 108.6 . . ?
C47 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C47 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C47 C52 H52C 108.7 . . ?
C53A C52 H52C 108.7 . . ?
C47 C52 H52D 108.7 . . ?
C53A C52 H52D 108.7 . . ?
H52C C52 H52D 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53A H53D 109.5 . . ?
C52 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C55 C54 C51 109.7(9) . . ?
C55 C54 H54A 109.7 . . ?
C51 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C51 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C62 C61 C65 106.4(6) . . ?
C62 C61 C66 119.4(5) . . ?
C65 C61 C66 119.4(5) . . ?
C62 C61 Mg1 121.0(4) . . ?
C65 C61 Mg1 118.6(4) . . ?
C66 C61 Mg1 69.0(3) . . ?
C61 C62 C78 122.2(6) . . ?
C61 C62 C63 108.6(5) . . ?
C78 C62 C63 119.4(7) . . ?
C75 C63 C64 120.6(7) . . ?
C75 C63 C62 119.7(6) . . ?
C64 C63 C62 107.5(6) . . ?
C63 C64 C65 108.0(6) . . ?
C63 C64 C72 120.8(7) . . ?
C65 C64 C72 119.1(5) . . ?
C69 C65 C64 120.1(6) . . ?
C69 C65 C61 121.1(6) . . ?
C64 C65 C61 109.4(5) . . ?
C67 C66 C61 117.9(6) . . ?
C67 C66 C80 107.9(6) . . ?
C61 C66 C80 117.7(6) . . ?
C67 C66 Mg1 116.8(5) . . ?
C61 C66 Mg1 74.1(3) . . ?
C80 C66 Mg1 119.7(4) . . ?
C68 C67 C66 122.5(6) . . ?
C68 C67 C81 119.7(6) . . ?
C66 C67 C81 107.6(6) . . ?
C67 C68 C84 120.0(6) . . ?
C67 C68 C69 119.1(6) . . ?
C84 C68 C69 107.9(7) . . ?
C65 C69 C70 119.8(6) . . ?
C65 C69 C68 119.8(6) . . ?
C70 C69 C68 108.5(6) . . ?
C71 C70 C69 121.5(6) . . ?
C71 C70 C85 118.6(7) . . ?
C69 C70 C85 108.6(6) . . ?
C70 C71 C72 118.5(6) . . ?
C70 C71 C88 119.6(7) . . ?
C72 C71 C88 109.1(7) . . ?
C71 C72 C64 121.0(6) . . ?
C71 C72 C73 108.4(7) . . ?
C64 C72 C73 117.6(6) . . ?
C74 C73 C72 120.5(8) . . ?
C74 C73 C89 119.6(8) . . ?
C72 C73 C89 106.8(8) . . ?
C73 C74 C75 121.0(8) . . ?
C73 C74 C92 119.8(9) . . ?
C75 C74 C92 107.9(8) . . ?
C63 C75 C74 119.4(7) . . ?
C63 C75 C76 121.7(8) . . ?
C74 C75 C76 108.8(8) . . ?
C77 C76 C75 118.7(8) . . ?
C77 C76 C93 117.6(7) . . ?
C75 C76 C93 107.8(8) . . ?
C77 C76 Mg2 86.5(5) . . ?
C75 C76 Mg2 120.9(5) . . ?
C93 C76 Mg2 103.7(5) . . ?
C76 C77 C78 120.9(6) . . ?
C76 C77 C96 119.9(8) . . ?
C78 C77 C96 106.2(7) . . ?
C76 C77 Mg2 59.7(4) . . ?
C78 C77 Mg2 130.1(5) . . ?
C96 C77 Mg2 114.5(5) . . ?
C62 C78 C77 119.5(7) . . ?
C62 C78 C79 118.5(6) . . ?
C77 C78 C79 109.3(6) . . ?
C80 C79 C97 119.7(6) . . ?
C80 C79 C78 120.5(5) . . ?
C97 C79 C78 108.1(7) . . ?
C79 C80 C100 120.0(6) . . ?
C79 C80 C66 121.5(6) . . ?
C100 C80 C66 107.9(7) . . ?
C82 C81 C100 120.3(6) . . ?
C82 C81 C67 119.0(7) . . ?
C100 C81 C67 108.5(6) . . ?
C81 C82 C83 122.2(7) . . ?
C81 C82 C102 119.6(8) . . ?
C83 C82 C102 107.6(7) . . ?
C84 C83 C104 120.6(8) . . ?
C84 C83 C82 117.8(7) . . ?
C104 C83 C82 108.9(6) . . ?
C83 C84 C68 121.3(7) . . ?
C83 C84 C85 119.6(7) . . ?
C68 C84 C85 108.5(6) . . ?
C86 C85 C70 122.5(8) . . ?
C86 C85 C84 118.5(7) . . ?
C70 C85 C84 106.6(6) . . ?
C85 C86 C87 118.8(7) . . ?
C85 C86 C105 123.0(8) . . ?
C87 C86 C105 105.6(7) . . ?
C88 C87 C107 120.4(9) . . ?
C88 C87 C86 120.1(8) . . ?
C107 C87 C86 108.3(7) . . ?
C87 C88 C71 120.4(8) . . ?
C87 C88 C89 118.9(8) . . ?
C71 C88 C89 107.4(7) . . ?
C90 C89 C88 119.6(8) . . ?
C90 C89 C73 121.3(9) . . ?
C88 C89 C73 108.2(7) . . ?
C89 C90 C108 122.7(9) . . ?
C89 C90 C91 118.9(9) . . ?
C108 C90 C91 106.2(8) . . ?
C92 C91 C110 121.0(10) . . ?
C92 C91 C90 119.0(8) . . ?
C110 C91 C90 107.2(10) . . ?
C91 C92 C74 121.3(9) . . ?
C91 C92 C93 119.9(9) . . ?
C74 C92 C93 107.6(9) . . ?
C94 C93 C76 122.6(8) . . ?
C94 C93 C92 119.0(9) . . ?
C76 C93 C92 107.7(8) . . ?
C93 C94 C111 121.5(8) . . ?
C93 C94 C95 118.4(8) . . ?
C111 C94 C95 107.8(7) . . ?
C96 C95 C94 121.4(7) . . ?
C96 C95 C113 119.3(8) . . ?
C94 C95 C113 108.6(7) . . ?
C95 C96 C97 119.9(7) . . ?
C95 C96 C77 120.0(8) . . ?
C97 C96 C77 108.4(7) . . ?
C98 C97 C79 120.7(7) . . ?
C98 C97 C96 120.2(7) . . ?
C79 C97 C96 107.9(6) . . ?
C114 C98 C97 120.4(7) . . ?
C114 C98 C99 108.7(6) . . ?
C97 C98 C99 118.5(6) . . ?
C100 C99 C98 121.8(6) . . ?
C100 C99 C101 117.7(7) . . ?
C98 C99 C101 108.0(6) . . ?
C99 C100 C81 121.7(6) . . ?
C99 C100 C80 119.3(7) . . ?
C81 C100 C80 107.9(6) . . ?
C102 C101 C115 120.5(6) . . ?
C102 C101 C99 120.7(6) . . ?
C115 C101 C99 107.0(6) . . ?
C101 C102 C82 119.9(7) . . ?
C101 C102 C103 119.4(7) . . ?
C82 C102 C103 107.7(7) . . ?
C117 C103 C104 122.0(7) . . ?
C117 C103 C102 120.4(7) . . ?
C104 C103 C102 106.5(7) . . ?
C83 C104 C105 120.2(7) . . ?
C83 C104 C103 109.3(7) . . ?
C105 C104 C103 117.4(7) . . ?
C106 C105 C104 120.9(6) . . ?
C106 C105 C86 110.1(8) . . ?
C104 C105 C86 117.9(8) . . ?
C105 C106 C118 121.4(7) . . ?
C105 C106 C107 108.7(7) . . ?
C118 C106 C107 118.1(8) . . ?
C108 C107 C87 120.1(8) . . ?
C108 C107 C106 120.4(7) . . ?
C87 C107 C106 107.3(9) . . ?
C107 C108 C90 118.2(8) . . ?
C107 C108 C109 120.8(8) . . ?
C90 C108 C109 110.4(10) . . ?
C119 C109 C110 120.8(7) . . ?
C119 C109 C108 118.1(9) . . ?
C110 C109 C108 108.4(8) . . ?
C111 C110 C109 121.8(7) . . ?
C111 C110 C91 117.7(9) . . ?
C109 C110 C91 107.8(9) . . ?
C110 C111 C94 120.8(8) . . ?
C110 C111 C112 117.6(8) . . ?
C94 C111 C112 109.4(8) . . ?
C120 C112 C113 121.6(7) . . ?
C120 C112 C111 120.6(7) . . ?
C113 C112 C111 107.3(7) . . ?
C114 C113 C112 119.5(6) . . ?
C114 C113 C95 120.8(7) . . ?
C112 C113 C95 106.9(7) . . ?
C113 C114 C98 119.5(6) . . ?
C113 C114 C115 119.7(6) . . ?
C98 C114 C115 108.8(6) . . ?
C116 C115 C101 119.6(6) . . ?
C116 C115 C114 119.7(6) . . ?
C101 C115 C114 107.5(6) . . ?
C115 C116 C117 120.3(6) . . ?
C115 C116 C120 119.3(6) . . ?
C117 C116 C120 108.6(6) . . ?
C103 C117 C118 120.2(6) . . ?
C103 C117 C116 119.8(6) . . ?
C118 C117 C116 106.7(6) . . ?
C119 C118 C106 120.5(7) . . ?
C119 C118 C117 110.5(6) . . ?
C106 C118 C117 118.0(7) . . ?
C109 C119 C118 122.1(7) . . ?
C109 C119 C120 117.2(8) . . ?
C118 C119 C120 108.0(6) . . ?
C112 C120 C116 120.2(6) . . ?
C112 C120 C119 121.9(7) . . ?
C116 C120 C119 106.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 177.0(7) . . . . ?
Mg1 N1 C2 C3 -3.5(10) . . . . ?
C6 N1 C2 C1 -0.7(11) . . . . ?
Mg1 N1 C2 C1 178.8(5) . . . . ?
N1 C2 C3 C4 -0.2(12) . . . . ?
C1 C2 C3 C4 177.5(7) . . . . ?
C16 N2 C4 C3 -176.1(8) . . . . ?
Mg1 N2 C4 C3 2.5(10) . . . . ?
C16 N2 C4 C5 1.8(11) . . . . ?
Mg1 N2 C4 C5 -179.7(6) . . . . ?
C2 C3 C4 N2 0.8(13) . . . . ?
C2 C3 C4 C5 -177.1(7) . . . . ?
C2 N1 C6 C7 -93.5(8) . . . . ?
Mg1 N1 C6 C7 86.9(7) . . . . ?
C2 N1 C6 C11 93.6(9) . . . . ?
Mg1 N1 C6 C11 -85.9(7) . . . . ?
C11 C6 C7 C8 -0.7(11) . . . . ?
N1 C6 C7 C8 -173.4(6) . . . . ?
C11 C6 C7 C12 179.1(7) . . . . ?
N1 C6 C7 C12 6.4(10) . . . . ?
C6 C7 C8 C9 0.9(11) . . . . ?
C12 C7 C8 C9 -178.9(8) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C8 C9 C10 C11 -0.7(18) . . . . ?
C7 C6 C11 C10 -0.1(12) . . . . ?
N1 C6 C11 C10 172.4(7) . . . . ?
C7 C6 C11 C14 -176.2(10) . . . . ?
N1 C6 C11 C14 -3.7(13) . . . . ?
C9 C10 C11 C6 0.8(15) . . . . ?
C9 C10 C11 C14 176.7(12) . . . . ?
C6 C7 C12 C13 -177.4(10) . . . . ?
C8 C7 C12 C13 2.4(13) . . . . ?
C6 C11 C14 C15 179.4(14) . . . . ?
C10 C11 C14 C15 4(2) . . . . ?
C4 N2 C16 C21 -103.6(9) . . . . ?
Mg1 N2 C16 C21 77.8(9) . . . . ?
C4 N2 C16 C17 86.4(10) . . . . ?
Mg1 N2 C16 C17 -92.2(8) . . . . ?
C21 C16 C17 C18 2.0(15) . . . . ?
N2 C16 C17 C18 171.2(10) . . . . ?
C21 C16 C17 C22 178.2(9) . . . . ?
N2 C16 C17 C22 -12.5(13) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
C22 C17 C18 C19 -179.9(19) . . . . ?
C17 C18 C19 C20 6(4) . . . . ?
C18 C19 C20 C21 -5(3) . . . . ?
N2 C16 C21 C20 -171.6(8) . . . . ?
C17 C16 C21 C20 -2.2(14) . . . . ?
N2 C16 C21 C24 9.3(13) . . . . ?
C17 C16 C21 C24 178.8(9) . . . . ?
C19 C20 C21 C16 3.8(18) . . . . ?
C19 C20 C21 C24 -177.1(14) . . . . ?
C18 C17 C22 C23 -82.9(16) . . . . ?
C16 C17 C22 C23 101.4(12) . . . . ?
C16 C21 C24 C25 87.3(16) . . . . ?
C20 C21 C24 C25 -91.8(16) . . . . ?
C36 N3 C32 C33 172.8(6) . . . . ?
Mg2 N3 C32 C33 -2.9(9) . . . . ?
C36 N3 C32 C31 -7.1(9) . . . . ?
Mg2 N3 C32 C31 177.1(5) . . . . ?
N3 C32 C33 C34 0.3(12) . . . . ?
C31 C32 C33 C34 -179.7(7) . . . . ?
C46 N4 C34 C33 179.1(6) . . . . ?
Mg2 N4 C34 C33 0.2(9) . . . . ?
C46 N4 C34 C35 -1.3(10) . . . . ?
Mg2 N4 C34 C35 179.8(5) . . . . ?
C32 C33 C34 N4 1.3(12) . . . . ?
C32 C33 C34 C35 -178.3(7) . . . . ?
C32 N3 C36 C37 -82.2(8) . . . . ?
Mg2 N3 C36 C37 93.7(6) . . . . ?
C32 N3 C36 C41 105.4(7) . . . . ?
Mg2 N3 C36 C41 -78.7(7) . . . . ?
C41 C36 C37 C38 -1.5(10) . . . . ?
N3 C36 C37 C38 -173.6(6) . . . . ?
C41 C36 C37 C42 174.8(8) . . . . ?
N3 C36 C37 C42 2.7(11) . . . . ?
C36 C37 C38 C39 1.5(12) . . . . ?
C42 C37 C38 C39 -174.9(9) . . . . ?
C37 C38 C39 C40 -1.3(14) . . . . ?
C38 C39 C40 C41 1.1(14) . . . . ?
C37 C36 C41 C40 1.3(9) . . . . ?
N3 C36 C41 C40 173.4(6) . . . . ?
C37 C36 C41 C44 -178.5(7) . . . . ?
N3 C36 C41 C44 -6.5(9) . . . . ?
C39 C40 C41 C36 -1.0(11) . . . . ?
C39 C40 C41 C44 178.8(8) . . . . ?
C36 C37 C42 C43 -161(2) . . . . ?
C38 C37 C42 C43 16(2) . . . . ?
C36 C37 C42 C43A 145(2) . . . . ?
C38 C37 C42 C43A -38(2) . . . . ?
C36 C41 C44 C45 -95.6(11) . . . . ?
C40 C41 C44 C45 84.6(12) . . . . ?
C34 N4 C46 C47 97.7(7) . . . . ?
Mg2 N4 C46 C47 -83.3(6) . . . . ?
C34 N4 C46 C51 -90.0(7) . . . . ?
Mg2 N4 C46 C51 89.0(6) . . . . ?
C51 C46 C47 C48 -1.5(8) . . . . ?
N4 C46 C47 C48 170.6(5) . . . . ?
C51 C46 C47 C52 -179.9(6) . . . . ?
N4 C46 C47 C52 -7.9(8) . . . . ?
C46 C47 C48 C49 2.0(9) . . . . ?
C52 C47 C48 C49 -179.6(7) . . . . ?
C47 C48 C49 C50 -0.1(11) . . . . ?
C48 C49 C50 C51 -2.3(11) . . . . ?
C47 C46 C51 C50 -0.8(9) . . . . ?
N4 C46 C51 C50 -173.1(6) . . . . ?
C47 C46 C51 C54 180.0(6) . . . . ?
N4 C46 C51 C54 7.7(9) . . . . ?
C49 C50 C51 C46 2.7(10) . . . . ?
C49 C50 C51 C54 -178.1(7) . . . . ?
C46 C47 C52 C53 174.5(9) . . . . ?
C48 C47 C52 C53 -3.9(12) . . . . ?
C46 C47 C52 C53A -110.8(11) . . . . ?
C48 C47 C52 C53A 70.8(12) . . . . ?
C46 C51 C54 C55 -81.5(11) . . . . ?
C50 C51 C54 C55 99.3(11) . . . . ?
C65 C61 C62 C78 -141.4(6) . . . . ?
C66 C61 C62 C78 -2.5(9) . . . . ?
Mg1 C61 C62 C78 79.3(7) . . . . ?
C65 C61 C62 C63 4.1(6) . . . . ?
C66 C61 C62 C63 143.0(6) . . . . ?
Mg1 C61 C62 C63 -135.2(5) . . . . ?
C61 C62 C63 C75 -144.7(6) . . . . ?
C78 C62 C63 C75 2.0(9) . . . . ?
C61 C62 C63 C64 -2.1(7) . . . . ?
C78 C62 C63 C64 144.6(6) . . . . ?
C75 C63 C64 C65 141.4(6) . . . . ?
C62 C63 C64 C65 -0.8(7) . . . . ?
C75 C63 C64 C72 -0.8(8) . . . . ?
C62 C63 C64 C72 -143.0(6) . . . . ?
C63 C64 C65 C69 -143.3(6) . . . . ?
C72 C64 C65 C69 -0.3(8) . . . . ?
C63 C64 C65 C61 3.5(7) . . . . ?
C72 C64 C65 C61 146.4(5) . . . . ?
C62 C61 C65 C69 141.6(6) . . . . ?
C66 C61 C65 C69 2.8(9) . . . . ?
Mg1 C61 C65 C69 -77.9(6) . . . . ?
C62 C61 C65 C64 -4.7(6) . . . . ?
C66 C61 C65 C64 -143.5(6) . . . . ?
Mg1 C61 C65 C64 135.8(4) . . . . ?
C62 C61 C66 C67 -133.1(6) . . . . ?
C65 C61 C66 C67 0.4(9) . . . . ?
Mg1 C61 C66 C67 112.3(6) . . . . ?
C62 C61 C66 C80 -1.0(8) . . . . ?
C65 C61 C66 C80 132.5(6) . . . . ?
Mg1 C61 C66 C80 -115.6(6) . . . . ?
C62 C61 C66 Mg1 114.6(5) . . . . ?
C65 C61 C66 Mg1 -111.9(5) . . . . ?
C61 C66 C67 C68 -3.4(9) . . . . ?
C80 C66 C67 C68 -139.8(6) . . . . ?
Mg1 C66 C67 C68 82.0(7) . . . . ?
C61 C66 C67 C81 141.4(6) . . . . ?
C80 C66 C67 C81 5.0(7) . . . . ?
Mg1 C66 C67 C81 -133.2(5) . . . . ?
C66 C67 C68 C84 139.8(6) . . . . ?
C81 C67 C68 C84 -1.0(9) . . . . ?
C66 C67 C68 C69 3.1(9) . . . . ?
C81 C67 C68 C69 -137.7(6) . . . . ?
C64 C65 C69 C70 1.2(8) . . . . ?
C61 C65 C69 C70 -141.6(6) . . . . ?
C64 C65 C69 C68 139.7(6) . . . . ?
C61 C65 C69 C68 -3.1(9) . . . . ?
C67 C68 C69 C65 0.2(9) . . . . ?
C84 C68 C69 C65 -141.2(6) . . . . ?
C67 C68 C69 C70 142.8(6) . . . . ?
C84 C68 C69 C70 1.5(7) . . . . ?
C65 C69 C70 C71 -1.0(9) . . . . ?
C68 C69 C70 C71 -143.6(6) . . . . ?
C65 C69 C70 C85 141.9(6) . . . . ?
C68 C69 C70 C85 -0.7(7) . . . . ?
C69 C70 C71 C72 -0.2(9) . . . . ?
C85 C70 C71 C72 -139.6(6) . . . . ?
C69 C70 C71 C88 137.3(6) . . . . ?
C85 C70 C71 C88 -2.1(9) . . . . ?
C70 C71 C72 C64 1.1(9) . . . . ?
C88 C71 C72 C64 -140.4(6) . . . . ?
C70 C71 C72 C73 141.5(6) . . . . ?
C88 C71 C72 C73 -0.1(6) . . . . ?
C63 C64 C72 C71 137.3(6) . . . . ?
C65 C64 C72 C71 -0.8(8) . . . . ?
C63 C64 C72 C73 0.4(8) . . . . ?
C65 C64 C72 C73 -137.7(6) . . . . ?
C71 C72 C73 C74 -141.4(7) . . . . ?
C64 C72 C73 C74 0.5(9) . . . . ?
C71 C72 C73 C89 -0.5(7) . . . . ?
C64 C72 C73 C89 141.4(6) . . . . ?
C72 C73 C74 C75 -1.0(10) . . . . ?
C89 C73 C74 C75 -137.0(7) . . . . ?
C72 C73 C74 C92 138.2(7) . . . . ?
C89 C73 C74 C92 2.2(10) . . . . ?
C64 C63 C75 C74 0.4(9) . . . . ?
C62 C63 C75 C74 138.0(6) . . . . ?
C64 C63 C75 C76 -141.2(7) . . . . ?
C62 C63 C75 C76 -3.5(10) . . . . ?
C73 C74 C75 C63 0.5(9) . . . . ?
C92 C74 C75 C63 -142.8(6) . . . . ?
C73 C74 C75 C76 146.6(6) . . . . ?
C92 C74 C75 C76 3.2(7) . . . . ?
C63 C75 C76 C77 3.7(10) . . . . ?
C74 C75 C76 C77 -141.5(7) . . . . ?
C63 C75 C76 C93 140.6(7) . . . . ?
C74 C75 C76 C93 -4.6(7) . . . . ?
C63 C75 C76 Mg2 -100.6(7) . . . . ?
C74 C75 C76 Mg2 114.3(7) . . . . ?
C75 C76 C77 C78 -2.3(10) . . . . ?
C93 C76 C77 C78 -135.0(7) . . . . ?
Mg2 C76 C77 C78 121.3(5) . . . . ?
C75 C76 C77 C96 133.9(7) . . . . ?
C93 C76 C77 C96 1.1(9) . . . . ?
Mg2 C76 C77 C96 -102.6(5) . . . . ?
C75 C76 C77 Mg2 -123.6(8) . . . . ?
C93 C76 C77 Mg2 103.7(6) . . . . ?
C61 C62 C78 C77 141.4(6) . . . . ?
C63 C62 C78 C77 -0.6(8) . . . . ?
C61 C62 C78 C79 3.8(10) . . . . ?
C63 C62 C78 C79 -138.2(6) . . . . ?
C76 C77 C78 C62 0.8(9) . . . . ?
C96 C77 C78 C62 -140.5(6) . . . . ?
Mg2 C77 C78 C62 75.5(8) . . . . ?
C76 C77 C78 C79 141.9(6) . . . . ?
C96 C77 C78 C79 0.6(7) . . . . ?
Mg2 C77 C78 C79 -143.5(5) . . . . ?
C62 C78 C79 C80 -1.5(9) . . . . ?
C77 C78 C79 C80 -143.0(6) . . . . ?
C62 C78 C79 C97 141.4(6) . . . . ?
C77 C78 C79 C97 -0.1(7) . . . . ?
C97 C79 C80 C100 -0.3(9) . . . . ?
C78 C79 C80 C100 138.4(6) . . . . ?
C97 C79 C80 C66 -140.8(6) . . . . ?
C78 C79 C80 C66 -2.1(9) . . . . ?
C67 C66 C80 C79 139.8(6) . . . . ?
C61 C66 C80 C79 3.3(9) . . . . ?
Mg1 C66 C80 C79 -83.5(6) . . . . ?
C67 C66 C80 C100 -4.8(7) . . . . ?
C61 C66 C80 C100 -141.3(6) . . . . ?
Mg1 C66 C80 C100 132.0(5) . . . . ?
C68 C67 C81 C82 0.1(9) . . . . ?
C66 C67 C81 C82 -145.9(6) . . . . ?
C68 C67 C81 C100 142.5(6) . . . . ?
C66 C67 C81 C100 -3.4(7) . . . . ?
C100 C81 C82 C83 -137.9(7) . . . . ?
C67 C81 C82 C83 0.1(10) . . . . ?
C100 C81 C82 C102 2.1(9) . . . . ?
C67 C81 C82 C102 140.2(6) . . . . ?
C81 C82 C83 C84 0.7(10) . . . . ?
C102 C82 C83 C84 -143.5(6) . . . . ?
C81 C82 C83 C104 142.9(6) . . . . ?
C102 C82 C83 C104 -1.3(7) . . . . ?
C104 C83 C84 C68 -139.2(7) . . . . ?
C82 C83 C84 C68 -1.7(10) . . . . ?
C104 C83 C84 C85 1.4(9) . . . . ?
C82 C83 C84 C85 138.9(7) . . . . ?
C67 C68 C84 C83 1.8(10) . . . . ?
C69 C68 C84 C83 142.8(6) . . . . ?
C67 C68 C84 C85 -142.6(6) . . . . ?
C69 C68 C84 C85 -1.6(7) . . . . ?
C71 C70 C85 C86 2.6(9) . . . . ?
C69 C70 C85 C86 -141.6(6) . . . . ?
C71 C70 C85 C84 143.9(6) . . . . ?
C69 C70 C85 C84 -0.3(7) . . . . ?
C83 C84 C85 C86 -0.8(9) . . . . ?
C68 C84 C85 C86 144.3(6) . . . . ?
C83 C84 C85 C70 -143.9(6) . . . . ?
C68 C84 C85 C70 1.2(7) . . . . ?
C70 C85 C86 C87 -0.9(9) . . . . ?
C84 C85 C86 C87 -137.9(6) . . . . ?
C70 C85 C86 C105 135.4(8) . . . . ?
C84 C85 C86 C105 -1.6(10) . . . . ?
C85 C86 C87 C88 -1.2(9) . . . . ?
C105 C86 C87 C88 -144.2(6) . . . . ?
C85 C86 C87 C107 142.8(6) . . . . ?
C105 C86 C87 C107 -0.2(7) . . . . ?
C107 C87 C88 C71 -138.0(7) . . . . ?
C86 C87 C88 C71 1.6(10) . . . . ?
C107 C87 C88 C89 -1.9(10) . . . . ?
C86 C87 C88 C89 137.7(7) . . . . ?
C70 C71 C88 C87 0.1(10) . . . . ?
C72 C71 C88 C87 141.1(6) . . . . ?
C70 C71 C88 C89 -140.4(6) . . . . ?
C72 C71 C88 C89 0.6(7) . . . . ?
C87 C88 C89 C90 2.5(10) . . . . ?
C71 C88 C89 C90 143.7(6) . . . . ?
C87 C88 C89 C73 -142.1(6) . . . . ?
C71 C88 C89 C73 -0.9(7) . . . . ?
C74 C73 C89 C90 -1.7(10) . . . . ?
C72 C73 C89 C90 -143.0(7) . . . . ?
C74 C73 C89 C88 142.2(6) . . . . ?
C72 C73 C89 C88 0.9(7) . . . . ?
C88 C89 C90 C108 -3.0(11) . . . . ?
C73 C89 C90 C108 137.0(8) . . . . ?
C88 C89 C90 C91 -140.1(7) . . . . ?
C73 C89 C90 C91 -0.2(10) . . . . ?
C89 C90 C91 C92 1.6(10) . . . . ?
C108 C90 C91 C92 -141.9(7) . . . . ?
C89 C90 C91 C110 143.6(7) . . . . ?
C108 C90 C91 C110 0.2(8) . . . . ?
C110 C91 C92 C74 -137.8(8) . . . . ?
C90 C91 C92 C74 -1.1(11) . . . . ?
C110 C91 C92 C93 1.6(12) . . . . ?
C90 C91 C92 C93 138.3(7) . . . . ?
C73 C74 C92 C91 -0.8(10) . . . . ?
C75 C74 C92 C91 143.1(7) . . . . ?
C73 C74 C92 C93 -144.5(7) . . . . ?
C75 C74 C92 C93 -0.6(7) . . . . ?
C77 C76 C93 C94 -2.5(10) . . . . ?
C75 C76 C93 C94 -139.9(7) . . . . ?
Mg2 C76 C93 C94 90.8(7) . . . . ?
C77 C76 C93 C92 141.5(6) . . . . ?
C75 C76 C93 C92 4.1(7) . . . . ?
Mg2 C76 C93 C92 -125.2(5) . . . . ?
C91 C92 C93 C94 -1.0(11) . . . . ?
C74 C92 C93 C94 143.4(7) . . . . ?
C91 C92 C93 C76 -146.5(8) . . . . ?
C74 C92 C93 C76 -2.2(7) . . . . ?
C76 C93 C94 C111 139.9(8) . . . . ?
C92 C93 C94 C111 -0.3(11) . . . . ?
C76 C93 C94 C95 2.3(10) . . . . ?
C92 C93 C94 C95 -137.9(8) . . . . ?
C93 C94 C95 C96 -0.7(10) . . . . ?
C111 C94 C95 C96 -143.6(7) . . . . ?
C93 C94 C95 C113 143.3(7) . . . . ?
C111 C94 C95 C113 0.4(7) . . . . ?
C94 C95 C96 C97 138.2(7) . . . . ?
C113 C95 C96 C97 -2.1(9) . . . . ?
C94 C95 C96 C77 -0.6(9) . . . . ?
C113 C95 C96 C77 -140.9(6) . . . . ?
C76 C77 C96 C95 0.3(9) . . . . ?
C78 C77 C96 C95 142.1(6) . . . . ?
Mg2 C77 C96 C95 -67.4(7) . . . . ?
C76 C77 C96 C97 -142.6(6) . . . . ?
C78 C77 C96 C97 -0.9(7) . . . . ?
Mg2 C77 C96 C97 149.6(5) . . . . ?
C80 C79 C97 C98 -0.9(9) . . . . ?
C78 C79 C97 C98 -144.2(6) . . . . ?
C80 C79 C97 C96 142.8(6) . . . . ?
C78 C79 C97 C96 -0.5(6) . . . . ?
C95 C96 C97 C98 1.8(9) . . . . ?
C77 C96 C97 C98 144.8(6) . . . . ?
C95 C96 C97 C79 -142.2(6) . . . . ?
C77 C96 C97 C79 0.8(7) . . . . ?
C79 C97 C98 C114 138.3(6) . . . . ?
C96 C97 C98 C114 -1.1(8) . . . . ?
C79 C97 C98 C99 0.6(9) . . . . ?
C96 C97 C98 C99 -138.8(6) . . . . ?
C114 C98 C99 C100 -141.2(6) . . . . ?
C97 C98 C99 C100 1.0(9) . . . . ?
C114 C98 C99 C101 -0.2(6) . . . . ?
C97 C98 C99 C101 142.0(6) . . . . ?
C98 C99 C100 C81 137.2(6) . . . . ?
C101 C99 C100 C81 -0.2(8) . . . . ?
C98 C99 C100 C80 -2.3(9) . . . . ?
C101 C99 C100 C80 -139.7(6) . . . . ?
C82 C81 C100 C99 -1.1(9) . . . . ?
C67 C81 C100 C99 -143.0(6) . . . . ?
C82 C81 C100 C80 142.4(6) . . . . ?
C67 C81 C100 C80 0.5(7) . . . . ?
C79 C80 C100 C99 1.9(8) . . . . ?
C66 C80 C100 C99 147.1(6) . . . . ?
C79 C80 C100 C81 -142.6(6) . . . . ?
C66 C80 C100 C81 2.6(7) . . . . ?
C100 C99 C101 C102 0.5(8) . . . . ?
C98 C99 C101 C102 -142.4(6) . . . . ?
C100 C99 C101 C115 143.5(5) . . . . ?
C98 C99 C101 C115 0.7(6) . . . . ?
C115 C101 C102 C82 -137.6(6) . . . . ?
C99 C101 C102 C82 0.6(9) . . . . ?
C115 C101 C102 C103 -0.8(8) . . . . ?
C99 C101 C102 C103 137.3(6) . . . . ?
C81 C82 C102 C101 -1.9(9) . . . . ?
C83 C82 C102 C101 143.4(6) . . . . ?
C81 C82 C102 C103 -143.1(6) . . . . ?
C83 C82 C102 C103 2.2(7) . . . . ?
C101 C102 C103 C117 0.8(8) . . . . ?
C82 C102 C103 C117 142.2(6) . . . . ?
C101 C102 C103 C104 -143.6(6) . . . . ?
C82 C102 C103 C104 -2.2(7) . . . . ?
C84 C83 C104 C105 0.5(9) . . . . ?
C82 C83 C104 C105 -140.4(6) . . . . ?
C84 C83 C104 C103 140.8(6) . . . . ?
C82 C83 C104 C103 -0.1(7) . . . . ?
C117 C103 C104 C83 -142.3(6) . . . . ?
C102 C103 C104 C83 1.4(7) . . . . ?
C117 C103 C104 C105 -0.8(9) . . . . ?
C102 C103 C104 C105 142.9(6) . . . . ?
C83 C104 C105 C106 137.6(7) . . . . ?
C103 C104 C105 C106 0.4(9) . . . . ?
C83 C104 C105 C86 -2.8(9) . . . . ?
C103 C104 C105 C86 -140.1(6) . . . . ?
C85 C86 C105 C106 -140.9(7) . . . . ?
C87 C86 C105 C106 0.1(7) . . . . ?
C85 C86 C105 C104 3.5(11) . . . . ?
C87 C86 C105 C104 144.5(6) . . . . ?
C104 C105 C106 C118 -1.0(10) . . . . ?
C86 C105 C106 C118 142.2(7) . . . . ?
C104 C105 C106 C107 -143.2(6) . . . . ?
C86 C105 C106 C107 0.0(8) . . . . ?
C88 C87 C107 C108 1.7(10) . . . . ?
C86 C87 C107 C108 -142.1(7) . . . . ?
C88 C87 C107 C106 144.0(7) . . . . ?
C86 C87 C107 C106 0.2(7) . . . . ?
C105 C106 C107 C108 142.1(7) . . . . ?
C118 C106 C107 C108 -1.5(10) . . . . ?
C105 C106 C107 C87 -0.2(8) . . . . ?
C118 C106 C107 C87 -143.7(6) . . . . ?
C87 C107 C108 C90 -2.0(10) . . . . ?
C106 C107 C108 C90 -139.5(7) . . . . ?
C87 C107 C108 C109 139.4(7) . . . . ?
C106 C107 C108 C109 1.9(11) . . . . ?
C89 C90 C108 C107 2.7(11) . . . . ?
C91 C90 C108 C107 144.4(7) . . . . ?
C89 C90 C108 C109 -142.4(8) . . . . ?
C91 C90 C108 C109 -0.7(8) . . . . ?
C107 C108 C109 C119 -0.9(11) . . . . ?
C90 C108 C109 C119 143.1(8) . . . . ?
C107 C108 C109 C110 -143.1(8) . . . . ?
C90 C108 C109 C110 1.0(8) . . . . ?
C119 C109 C110 C111 -1.1(12) . . . . ?
C108 C109 C110 C111 139.8(7) . . . . ?
C119 C109 C110 C91 -141.8(7) . . . . ?
C108 C109 C110 C91 -0.9(8) . . . . ?
C92 C91 C110 C111 -1.0(12) . . . . ?
C90 C91 C110 C111 -142.1(7) . . . . ?
C92 C91 C110 C109 141.6(9) . . . . ?
C90 C91 C110 C109 0.4(8) . . . . ?
C109 C110 C111 C94 -137.3(8) . . . . ?
C91 C110 C111 C94 -0.3(11) . . . . ?
C109 C110 C111 C112 1.1(11) . . . . ?
C91 C110 C111 C112 138.2(7) . . . . ?
C93 C94 C111 C110 0.9(11) . . . . ?
C95 C94 C111 C110 142.4(7) . . . . ?
C93 C94 C111 C112 -140.5(7) . . . . ?
C95 C94 C111 C112 1.0(8) . . . . ?
C110 C111 C112 C120 0.4(10) . . . . ?
C94 C111 C112 C120 143.2(7) . . . . ?
C110 C111 C112 C113 -144.9(7) . . . . ?
C94 C111 C112 C113 -2.1(7) . . . . ?
C120 C112 C113 C114 -0.7(9) . . . . ?
C111 C112 C113 C114 144.2(6) . . . . ?
C120 C112 C113 C95 -142.6(6) . . . . ?
C111 C112 C113 C95 2.3(7) . . . . ?
C96 C95 C113 C114 1.9(9) . . . . ?
C94 C95 C113 C114 -143.1(6) . . . . ?
C96 C95 C113 C112 143.2(6) . . . . ?
C94 C95 C113 C112 -1.7(7) . . . . ?
C112 C113 C114 C98 -137.8(6) . . . . ?
C95 C113 C114 C98 -1.1(9) . . . . ?
C112 C113 C114 C115 0.7(8) . . . . ?
C95 C113 C114 C115 137.3(6) . . . . ?
C97 C98 C114 C113 0.8(8) . . . . ?
C99 C98 C114 C113 142.1(6) . . . . ?
C97 C98 C114 C115 -141.7(6) . . . . ?
C99 C98 C114 C115 -0.3(6) . . . . ?
C102 C101 C115 C116 1.3(8) . . . . ?
C99 C101 C115 C116 -141.8(5) . . . . ?
C102 C101 C115 C114 142.3(5) . . . . ?
C99 C101 C115 C114 -0.8(6) . . . . ?
C113 C114 C115 C116 -0.7(8) . . . . ?
C98 C114 C115 C116 141.7(6) . . . . ?
C113 C114 C115 C101 -141.6(6) . . . . ?
C98 C114 C115 C101 0.7(6) . . . . ?
C101 C115 C116 C117 -1.7(8) . . . . ?
C114 C115 C116 C117 -138.0(6) . . . . ?
C101 C115 C116 C120 137.0(6) . . . . ?
C114 C115 C116 C120 0.7(8) . . . . ?
C104 C103 C117 C118 1.8(9) . . . . ?
C102 C103 C117 C118 -137.1(6) . . . . ?
C104 C103 C117 C116 137.7(6) . . . . ?
C102 C103 C117 C116 -1.2(9) . . . . ?
C115 C116 C117 C103 1.7(8) . . . . ?
C120 C116 C117 C103 -140.9(6) . . . . ?
C115 C116 C117 C118 142.8(5) . . . . ?
C120 C116 C117 C118 0.2(6) . . . . ?
C105 C106 C118 C119 -138.7(7) . . . . ?
C107 C106 C118 C119 0.1(9) . . . . ?
C105 C106 C118 C117 2.0(10) . . . . ?
C107 C106 C118 C117 140.7(7) . . . . ?
C103 C117 C118 C119 141.9(6) . . . . ?
C116 C117 C118 C119 1.1(7) . . . . ?
C103 C117 C118 C106 -2.3(9) . . . . ?
C116 C117 C118 C106 -143.2(6) . . . . ?
C110 C109 C119 C118 136.8(8) . . . . ?
C108 C109 C119 C118 -0.5(11) . . . . ?
C110 C109 C119 C120 -0.3(10) . . . . ?
C108 C109 C119 C120 -137.6(7) . . . . ?
C106 C118 C119 C109 0.9(10) . . . . ?
C117 C118 C119 C109 -142.4(7) . . . . ?
C106 C118 C119 C120 141.4(6) . . . . ?
C117 C118 C119 C120 -1.9(7) . . . . ?
C113 C112 C120 C116 0.7(9) . . . . ?
C111 C112 C120 C116 -139.7(6) . . . . ?
C113 C112 C120 C119 138.5(6) . . . . ?
C111 C112 C120 C119 -1.8(10) . . . . ?
C115 C116 C120 C112 -0.7(8) . . . . ?
C117 C116 C120 C112 142.3(6) . . . . ?
C115 C116 C120 C119 -144.3(6) . . . . ?
C117 C116 C120 C119 -1.3(6) . . . . ?
C109 C119 C120 C112 1.8(10) . . . . ?
C118 C119 C120 C112 -140.9(7) . . . . ?
C109 C119 C120 C116 144.6(6) . . . . ?
C118 C119 C120 C116 1.9(7) . . . . ?


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




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

data_2c'
_database_code_depnum_ccdc_archive 'CCDC 1914897'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2019-05-08 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           'by CrystalStructure 4.3'

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

_chemical_formula_sum            'C240 H216 Mg6 N12'
_chemical_formula_moiety         'C198 H174 Mg6 N12, 7(C6 H6)'
_chemical_formula_weight         3414.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.19780(19)
_cell_length_b                   33.3681(4)
_cell_length_c                   30.8873(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.8983(10)
_cell_angle_gamma                90.0000
_cell_volume                     18753.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63899
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      74.78
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7248.00
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.972

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

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            223767
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_theta_max         75.521
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             38226
_reflns_number_gt                30774
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1224
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         38226
_refine_ls_number_parameters     2371
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0615P)²+8.9880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Mg Mg 0.1719 0.1771
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.64980(3) 0.09212(2) 0.62893(2) 0.02728(11) Uani 1 1 d . . . . .
Mg2 Mg 0.51038(3) 0.09330(2) 0.79239(2) 0.02710(11) Uani 1 1 d . . . . .
Mg3 Mg 0.36462(3) 0.32031(2) 0.64075(2) 0.02693(11) Uani 1 1 d . . . . .
Mg4 Mg 0.81677(3) 0.31343(2) 0.78286(2) 0.02625(11) Uani 1 1 d . . . . .
Mg5 Mg 0.52866(3) 0.26927(2) 0.88662(2) 0.02538(11) Uani 1 1 d . . . . .
Mg6 Mg 0.65653(3) 0.27134(2) 0.53928(2) 0.02725(12) Uani 1 1 d . . . . .
N1 N 0.59052(7) 0.04831(4) 0.60061(4) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.74660(8) 0.07092(4) 0.60872(5) 0.0305(3) Uani 1 1 d . . . . .
N3 N 0.41500(7) 0.07568(4) 0.81807(4) 0.0294(3) Uani 1 1 d . . . . .
N4 N 0.56886(7) 0.04922(4) 0.82055(4) 0.0278(3) Uani 1 1 d . . . . .
N5 N 0.26094(7) 0.30646(4) 0.62334(4) 0.0267(3) Uani 1 1 d . . . . .
N6 N 0.35861(7) 0.37774(4) 0.62120(4) 0.0272(3) Uani 1 1 d . . . . .
N7 N 0.92080(7) 0.29797(4) 0.79830(4) 0.0268(3) Uani 1 1 d . . . . .
N8 N 0.82365(7) 0.36989(4) 0.80549(4) 0.0265(3) Uani 1 1 d . . . . .
N9 N 0.57130(7) 0.25872(4) 0.94565(4) 0.0257(3) Uani 1 1 d . . . . .
N10 N 0.45427(7) 0.31002(4) 0.90449(4) 0.0248(3) Uani 1 1 d . . . . .
N11 N 0.61555(7) 0.26320(4) 0.47954(4) 0.0267(3) Uani 1 1 d . . . . .
N12 N 0.73409(7) 0.31097(4) 0.52339(4) 0.0265(3) Uani 1 1 d . . . . .
C1 C 0.57160(11) -0.01589(5) 0.56292(6) 0.0386(4) Uani 1 1 d . . . . .
H1A H 0.552929 -0.005903 0.535009 0.046 Uiso 1 1 calc R U . . .
H1B H 0.530238 -0.021659 0.581874 0.046 Uiso 1 1 calc R U . . .
H1C H 0.599978 -0.040442 0.558334 0.046 Uiso 1 1 calc R U . . .
C2 C 0.62043(10) 0.01549(5) 0.58379(5) 0.0308(3) Uani 1 1 d . . . . .
C3 C 0.69633(10) 0.00824(5) 0.58276(6) 0.0366(4) Uani 1 1 d . . . . .
H3 H 0.710161 -0.018197 0.574907 0.044 Uiso 1 1 calc R U . . .
C4 C 0.75474(10) 0.03467(5) 0.59174(6) 0.0359(4) Uani 1 1 d . . . . .
C5 C 0.83042(11) 0.02070(7) 0.57873(9) 0.0551(6) Uani 1 1 d . . . . .
H5A H 0.864929 0.024260 0.603104 0.066 Uiso 1 1 calc R U . . .
H5B H 0.846957 0.036489 0.553970 0.066 Uiso 1 1 calc R U . . .
H5C H 0.828347 -0.007697 0.570701 0.066 Uiso 1 1 calc R U . . .
C6 C 0.51300(9) 0.05516(5) 0.59383(6) 0.0311(3) Uani 1 1 d . . . . .
C7 C 0.48857(11) 0.07262(6) 0.55507(6) 0.0418(4) Uani 1 1 d . . . . .
C8 C 0.41354(13) 0.07998(7) 0.54946(8) 0.0548(6) Uani 1 1 d . . . . .
H8 H 0.396375 0.091344 0.522975 0.066 Uiso 1 1 calc R U . . .
C9 C 0.36321(12) 0.07119(7) 0.58143(9) 0.0564(6) Uani 1 1 d . . . . .
C10 C 0.38936(11) 0.05547(6) 0.61994(7) 0.0461(5) Uani 1 1 d . . . . .
H10 H 0.355648 0.050069 0.642384 0.055 Uiso 1 1 calc R U . . .
C11 C 0.46365(10) 0.04726(5) 0.62703(6) 0.0339(4) Uani 1 1 d . . . . .
C12 C 0.54158(14) 0.08445(7) 0.52050(7) 0.0559(6) Uani 1 1 d . . . . .
H12A H 0.565749 0.109651 0.528650 0.067 Uiso 1 1 calc R U . . .
H12B H 0.514890 0.088003 0.492968 0.067 Uiso 1 1 calc R U . . .
H12C H 0.578684 0.063405 0.517349 0.067 Uiso 1 1 calc R U . . .
C13 C 0.28183(15) 0.07807(11) 0.57337(12) 0.0877(10) Uani 1 1 d . . . . .
H13A H 0.254462 0.069971 0.599005 0.105 Uiso 1 1 calc R U . . .
H13B H 0.265352 0.062145 0.548392 0.105 Uiso 1 1 calc R U . . .
H13C H 0.273055 0.106550 0.567506 0.105 Uiso 1 1 calc R U . . .
C14 C 0.49030(11) 0.03087(6) 0.66983(6) 0.0408(4) Uani 1 1 d . . . . .
H14A H 0.448031 0.023259 0.687306 0.049 Uiso 1 1 calc R U . . .
H14B H 0.519103 0.051392 0.685162 0.049 Uiso 1 1 calc R U . . .
H14C H 0.521118 0.007270 0.664908 0.049 Uiso 1 1 calc R U . . .
C15 C 0.80771(9) 0.09839(5) 0.61029(5) 0.0294(3) Uani 1 1 d . . . . .
C16 C 0.81373(9) 0.12655(5) 0.57679(5) 0.0303(3) Uani 1 1 d . . . . .
C17 C 0.86839(9) 0.15560(5) 0.57996(5) 0.0320(4) Uani 1 1 d . . . . .
H17 H 0.873557 0.174289 0.557004 0.038 Uiso 1 1 calc R U . . .
C18 C 0.91565(9) 0.15814(6) 0.61558(6) 0.0343(4) Uani 1 1 d . . . . .
C19 C 0.90783(9) 0.13014(6) 0.64837(6) 0.0354(4) Uani 1 1 d . . . . .
H19 H 0.939861 0.131443 0.672917 0.042 Uiso 1 1 calc R U . . .
C20 C 0.85462(9) 0.10018(5) 0.64654(6) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.75886(10) 0.12744(7) 0.53991(6) 0.0407(4) Uani 1 1 d . . . . .
H21A H 0.776082 0.145746 0.517424 0.049 Uiso 1 1 calc R U . . .
H21B H 0.711293 0.136705 0.550477 0.049 Uiso 1 1 calc R U . . .
H21C H 0.753448 0.100444 0.527775 0.049 Uiso 1 1 calc R U . . .
C22 C 0.97008(12) 0.19198(7) 0.61991(7) 0.0495(5) Uani 1 1 d . . . . .
H22A H 1.015732 0.181951 0.633218 0.059 Uiso 1 1 calc R U . . .
H22B H 0.949505 0.213090 0.638149 0.059 Uiso 1 1 calc R U . . .
H22C H 0.980396 0.202898 0.591189 0.059 Uiso 1 1 calc R U . . .
C23 C 0.84475(11) 0.07217(6) 0.68421(7) 0.0433(4) Uani 1 1 d . . . . .
H23A H 0.802013 0.080579 0.700862 0.052 Uiso 1 1 calc R U . . .
H23B H 0.888795 0.072860 0.702861 0.052 Uiso 1 1 calc R U . . .
H23C H 0.836998 0.044851 0.673438 0.052 Uiso 1 1 calc R U . . .
C31 C 0.33304(10) 0.03363(6) 0.86132(7) 0.0426(4) Uani 1 1 d . . . . .
H31A H 0.295068 0.033062 0.838472 0.051 Uiso 1 1 calc R U . . .
H31B H 0.321230 0.054489 0.882430 0.051 Uiso 1 1 calc R U . . .
H31C H 0.335043 0.007534 0.875845 0.051 Uiso 1 1 calc R U . . .
C32 C 0.40690(10) 0.04260(5) 0.84153(6) 0.0326(4) Uani 1 1 d . . . . .
C33 C 0.46404(10) 0.01537(5) 0.85039(6) 0.0348(4) Uani 1 1 d . . . . .
H33 H 0.449494 -0.009102 0.863438 0.042 Uiso 1 1 calc R U . . .
C34 C 0.53966(10) 0.01913(5) 0.84272(5) 0.0314(3) Uani 1 1 d . . . . .
C35 C 0.58956(11) -0.01265(6) 0.86208(7) 0.0412(4) Uani 1 1 d . . . . .
H35A H 0.625549 -0.000002 0.881665 0.049 Uiso 1 1 calc R U . . .
H35B H 0.615315 -0.026552 0.838845 0.049 Uiso 1 1 calc R U . . .
H35C H 0.560151 -0.031966 0.878264 0.049 Uiso 1 1 calc R U . . .
C36 C 0.35664(9) 0.10473(5) 0.81562(5) 0.0285(3) Uani 1 1 d . . . . .
C37 C 0.30862(9) 0.10562(5) 0.77971(5) 0.0305(3) Uani 1 1 d . . . . .
C38 C 0.25914(9) 0.13733(5) 0.77582(6) 0.0329(4) Uani 1 1 d . . . . .
H38 H 0.226510 0.138126 0.751520 0.039 Uiso 1 1 calc R U . . .
C39 C 0.25605(9) 0.16780(5) 0.80636(6) 0.0331(4) Uani 1 1 d . . . . .
C40 C 0.30332(9) 0.16566(5) 0.84195(5) 0.0325(4) Uani 1 1 d . . . . .
H40 H 0.300721 0.185800 0.863611 0.039 Uiso 1 1 calc R U . . .
C41 C 0.35441(9) 0.13494(5) 0.84692(5) 0.0310(3) Uani 1 1 d . . . . .
C42 C 0.31361(11) 0.07473(6) 0.74434(6) 0.0404(4) Uani 1 1 d . . . . .
H42A H 0.355241 0.081038 0.725784 0.048 Uiso 1 1 calc R U . . .
H42B H 0.268080 0.074890 0.726972 0.048 Uiso 1 1 calc R U . . .
H42C H 0.320759 0.048159 0.757250 0.048 Uiso 1 1 calc R U . . .
C43 C 0.20742(11) 0.20384(6) 0.79933(7) 0.0441(4) Uani 1 1 d . . . . .
H43A H 0.158561 0.195039 0.789505 0.053 Uiso 1 1 calc R U . . .
H43B H 0.228920 0.221260 0.777345 0.053 Uiso 1 1 calc R U . . .
H43C H 0.203150 0.218663 0.826566 0.053 Uiso 1 1 calc R U . . .
C44 C 0.41088(10) 0.13654(6) 0.88313(6) 0.0388(4) Uani 1 1 d . . . . .
H44A H 0.398839 0.158429 0.902953 0.047 Uiso 1 1 calc R U . . .
H44B H 0.459622 0.141169 0.871039 0.047 Uiso 1 1 calc R U . . .
H44C H 0.410887 0.111076 0.898932 0.047 Uiso 1 1 calc R U . . .
C45 C 0.64752(9) 0.05350(5) 0.81957(5) 0.0277(3) Uani 1 1 d . . . . .
C46 C 0.68261(10) 0.07740(5) 0.85083(5) 0.0324(4) Uani 1 1 d . . . . .
C47 C 0.75760(10) 0.08434(6) 0.84727(6) 0.0378(4) Uani 1 1 d . . . . .
H47 H 0.781684 0.100620 0.868350 0.045 Uiso 1 1 calc R U . . .
C48 C 0.79843(10) 0.06824(6) 0.81388(6) 0.0383(4) Uani 1 1 d . . . . .
C49 C 0.76235(10) 0.04436(5) 0.78368(6) 0.0340(4) Uani 1 1 d . . . . .
H49 H 0.789809 0.032485 0.761133 0.041 Uiso 1 1 calc R U . . .
C50 C 0.68706(9) 0.03721(5) 0.78532(5) 0.0300(3) Uani 1 1 d . . . . .
C51 C 0.63986(12) 0.09720(6) 0.88644(6) 0.0437(4) Uani 1 1 d . . . . .
H51A H 0.609781 0.118898 0.874202 0.052 Uiso 1 1 calc R U . . .
H51B H 0.674116 0.108189 0.908177 0.052 Uiso 1 1 calc R U . . .
H51C H 0.607940 0.077369 0.900077 0.052 Uiso 1 1 calc R U . . .
C52 C 0.87831(12) 0.07874(8) 0.80905(8) 0.0581(6) Uani 1 1 d . . . . .
H52A H 0.882533 0.103919 0.792950 0.070 Uiso 1 1 calc R U . . .
H52B H 0.903165 0.057297 0.793278 0.070 Uiso 1 1 calc R U . . .
H52C H 0.901263 0.081829 0.837768 0.070 Uiso 1 1 calc R U . . .
C53 C 0.64896(11) 0.01438(6) 0.74954(6) 0.0385(4) Uani 1 1 d . . . . .
H53A H 0.685626 0.000591 0.732034 0.046 Uiso 1 1 calc R U . . .
H53B H 0.620848 0.033031 0.731212 0.046 Uiso 1 1 calc R U . . .
H53C H 0.615554 -0.005382 0.762028 0.046 Uiso 1 1 calc R U . . .
C61 C 0.13704(9) 0.31970(5) 0.59381(6) 0.0335(4) Uani 1 1 d . . . . .
H61A H 0.113646 0.307574 0.619000 0.040 Uiso 1 1 calc R U . . .
H61B H 0.139250 0.299983 0.570352 0.040 Uiso 1 1 calc R U . . .
H61C H 0.108321 0.342955 0.584114 0.040 Uiso 1 1 calc R U . . .
C62 C 0.21394(8) 0.33291(5) 0.60611(5) 0.0274(3) Uani 1 1 d . . . . .
C63 C 0.23129(9) 0.37330(5) 0.59799(5) 0.0290(3) Uani 1 1 d . . . . .
H63 H 0.192124 0.388849 0.586163 0.035 Uiso 1 1 calc R U . . .
C64 C 0.29764(9) 0.39422(5) 0.60469(5) 0.0278(3) Uani 1 1 d . . . . .
C65 C 0.29740(10) 0.43809(5) 0.59266(6) 0.0370(4) Uani 1 1 d . . . . .
H65A H 0.328864 0.442284 0.567598 0.044 Uiso 1 1 calc R U . . .
H65B H 0.316076 0.453935 0.617172 0.044 Uiso 1 1 calc R U . . .
H65C H 0.247111 0.446512 0.585396 0.044 Uiso 1 1 calc R U . . .
C66 C 0.23665(8) 0.26584(5) 0.62993(5) 0.0257(3) Uani 1 1 d . . . . .
C67 C 0.20364(9) 0.25522(5) 0.66894(5) 0.0299(3) Uani 1 1 d . . . . .
C68 C 0.18362(10) 0.21535(6) 0.67527(6) 0.0353(4) Uani 1 1 d . . . . .
H68 H 0.160658 0.208043 0.701525 0.042 Uiso 1 1 calc R U . . .
C69 C 0.19612(10) 0.18613(5) 0.64458(6) 0.0365(4) Uani 1 1 d . . . . .
C70 C 0.23034(10) 0.19726(5) 0.60658(6) 0.0344(4) Uani 1 1 d . . . . .
H70 H 0.239855 0.177402 0.585356 0.041 Uiso 1 1 calc R U . . .
C71 C 0.25111(9) 0.23674(5) 0.59872(5) 0.0289(3) Uani 1 1 d . . . . .
C72 C 0.19313(11) 0.28557(6) 0.70439(6) 0.0385(4) Uani 1 1 d . . . . .
H72A H 0.241051 0.292853 0.716999 0.046 Uiso 1 1 calc R U . . .
H72B H 0.162158 0.274073 0.726895 0.046 Uiso 1 1 calc R U . . .
H72C H 0.169354 0.309546 0.692349 0.046 Uiso 1 1 calc R U . . .
C73 C 0.17580(15) 0.14291(6) 0.65301(8) 0.0558(6) Uani 1 1 d . . . . .
H73A H 0.137601 0.141792 0.674995 0.067 Uiso 1 1 calc R U . . .
H73B H 0.219319 0.128258 0.663371 0.067 Uiso 1 1 calc R U . . .
H73C H 0.157324 0.130659 0.626138 0.067 Uiso 1 1 calc R U . . .
C74 C 0.29127(10) 0.24735(6) 0.55790(6) 0.0378(4) Uani 1 1 d . . . . .
H74A H 0.291404 0.224157 0.538429 0.045 Uiso 1 1 calc R U . . .
H74B H 0.342005 0.254877 0.565250 0.045 Uiso 1 1 calc R U . . .
H74C H 0.266495 0.269890 0.543510 0.045 Uiso 1 1 calc R U . . .
C75 C 0.42390(8) 0.40184(5) 0.62582(5) 0.0266(3) Uani 1 1 d . . . . .
C76 C 0.44213(9) 0.41823(5) 0.66647(5) 0.0287(3) Uani 1 1 d . . . . .
C77 C 0.50846(9) 0.43850(5) 0.67138(6) 0.0318(4) Uani 1 1 d . . . . .
H77 H 0.521515 0.449115 0.698983 0.038 Uiso 1 1 calc R U . . .
C78 C 0.55645(9) 0.44375(5) 0.63712(6) 0.0313(3) Uani 1 1 d . . . . .
C79 C 0.53629(9) 0.42787(5) 0.59710(6) 0.0305(3) Uani 1 1 d . . . . .
H79 H 0.567673 0.431844 0.573186 0.037 Uiso 1 1 calc R U . . .
C80 C 0.47149(9) 0.40632(5) 0.59097(5) 0.0287(3) Uani 1 1 d . . . . .
C81 C 0.39127(10) 0.41383(6) 0.70414(6) 0.0357(4) Uani 1 1 d . . . . .
H81A H 0.410981 0.428862 0.728981 0.043 Uiso 1 1 calc R U . . .
H81B H 0.387062 0.385446 0.711847 0.043 Uiso 1 1 calc R U . . .
H81C H 0.342639 0.424330 0.696106 0.043 Uiso 1 1 calc R U . . .
C82 C 0.62862(10) 0.46523(6) 0.64354(7) 0.0425(4) Uani 1 1 d . . . . .
H82A H 0.644841 0.476021 0.615766 0.051 Uiso 1 1 calc R U . . .
H82B H 0.665537 0.446413 0.654851 0.051 Uiso 1 1 calc R U . . .
H82C H 0.622441 0.487241 0.664174 0.051 Uiso 1 1 calc R U . . .
C83 C 0.45433(10) 0.38747(6) 0.54762(6) 0.0388(4) Uani 1 1 d . . . . .
H83A H 0.496622 0.390561 0.528653 0.047 Uiso 1 1 calc R U . . .
H83B H 0.411388 0.400694 0.534462 0.047 Uiso 1 1 calc R U . . .
H83C H 0.443809 0.358912 0.551564 0.047 Uiso 1 1 calc R U . . .
C91 C 1.04600(9) 0.31010(6) 0.82666(6) 0.0353(4) Uani 1 1 d . . . . .
H91A H 1.068393 0.299351 0.800448 0.042 Uiso 1 1 calc R U . . .
H91B H 1.044984 0.289231 0.848964 0.042 Uiso 1 1 calc R U . . .
H91C H 1.074923 0.332948 0.837283 0.042 Uiso 1 1 calc R U . . .
C92 C 0.96848(8) 0.32363(5) 0.81630(5) 0.0272(3) Uani 1 1 d . . . . .
C93 C 0.95178(9) 0.36354(5) 0.82689(5) 0.0289(3) Uani 1 1 d . . . . .
H93 H 0.991474 0.378316 0.839277 0.035 Uiso 1 1 calc R U . . .
C94 C 0.88584(9) 0.38507(5) 0.82211(5) 0.0269(3) Uani 1 1 d . . . . .
C95 C 0.88767(10) 0.42835(5) 0.83654(6) 0.0346(4) Uani 1 1 d . . . . .
H95A H 0.848638 0.433010 0.857458 0.041 Uiso 1 1 calc R U . . .
H95B H 0.880084 0.445852 0.811393 0.041 Uiso 1 1 calc R U . . .
H95C H 0.935475 0.434235 0.850143 0.041 Uiso 1 1 calc R U . . .
C96 C 0.94604(8) 0.25773(5) 0.79006(5) 0.0263(3) Uani 1 1 d . . . . .
C97 C 0.97789(9) 0.24856(5) 0.75017(5) 0.0299(3) Uani 1 1 d . . . . .
C98 C 1.00335(9) 0.20964(5) 0.74359(6) 0.0326(4) Uani 1 1 d . . . . .
H98 H 1.025223 0.203205 0.716741 0.039 Uiso 1 1 calc R U . . .
C99 C 0.99785(9) 0.18008(5) 0.77477(6) 0.0320(4) Uani 1 1 d . . . . .
C100 C 0.96348(9) 0.18951(5) 0.81322(6) 0.0310(3) Uani 1 1 d . . . . .
H100 H 0.958020 0.169307 0.834603 0.037 Uiso 1 1 calc R U . . .
C101 C 0.93667(9) 0.22804(5) 0.82128(5) 0.0287(3) Uani 1 1 d . . . . .
C102 C 0.98378(10) 0.27965(6) 0.71530(6) 0.0377(4) Uani 1 1 d . . . . .
H10A H 0.934575 0.286160 0.704024 0.045 Uiso 1 1 calc R U . . .
H10B H 1.013862 0.269221 0.691794 0.045 Uiso 1 1 calc R U . . .
H10C H 1.006734 0.303868 0.727308 0.045 Uiso 1 1 calc R U . . .
C103 C 1.02832(11) 0.13859(6) 0.76691(7) 0.0434(4) Uani 1 1 d . . . . .
H10D H 1.076227 0.140757 0.753039 0.052 Uiso 1 1 calc R U . . .
H10E H 0.994409 0.123613 0.748000 0.052 Uiso 1 1 calc R U . . .
H10F H 1.034079 0.124504 0.794599 0.052 Uiso 1 1 calc R U . . .
C104 C 0.89720(11) 0.23689(6) 0.86274(6) 0.0379(4) Uani 1 1 d . . . . .
H10G H 0.845504 0.242918 0.856183 0.046 Uiso 1 1 calc R U . . .
H10H H 0.920165 0.259996 0.877112 0.046 Uiso 1 1 calc R U . . .
H10I H 0.900251 0.213508 0.881885 0.046 Uiso 1 1 calc R U . . .
C105 C 0.76057(8) 0.39596(5) 0.80241(5) 0.0260(3) Uani 1 1 d . . . . .
C106 C 0.71229(9) 0.39901(5) 0.83710(5) 0.0296(3) Uani 1 1 d . . . . .
C107 C 0.65165(9) 0.42429(5) 0.83311(6) 0.0305(3) Uani 1 1 d . . . . .
H107 H 0.619677 0.427033 0.856947 0.037 Uiso 1 1 calc R U . . .
C108 C 0.63644(9) 0.44558(5) 0.79545(6) 0.0309(3) Uani 1 1 d . . . . .
C109 C 0.68436(9) 0.44128(5) 0.76134(6) 0.0321(4) Uani 1 1 d . . . . .
H109 H 0.674620 0.455514 0.735238 0.039 Uiso 1 1 calc R U . . .
C110 C 0.74641(9) 0.41678(5) 0.76395(5) 0.0283(3) Uani 1 1 d . . . . .
C111 C 0.72473(11) 0.37541(7) 0.87811(6) 0.0441(5) Uani 1 1 d . . . . .
H11A H 0.679058 0.374453 0.894473 0.053 Uiso 1 1 calc R U . . .
H11B H 0.763243 0.388331 0.895709 0.053 Uiso 1 1 calc R U . . .
H11C H 0.739995 0.348093 0.870851 0.053 Uiso 1 1 calc R U . . .
C112 C 0.56870(10) 0.47145(6) 0.79156(7) 0.0394(4) Uani 1 1 d . . . . .
H11D H 0.526612 0.454867 0.782735 0.047 Uiso 1 1 calc R U . . .
H11E H 0.576592 0.492340 0.769829 0.047 Uiso 1 1 calc R U . . .
H11F H 0.558869 0.483940 0.819597 0.047 Uiso 1 1 calc R U . . .
C113 C 0.79635(10) 0.41276(6) 0.72571(6) 0.0352(4) Uani 1 1 d . . . . .
H11G H 0.783652 0.433206 0.704085 0.042 Uiso 1 1 calc R U . . .
H11H H 0.790372 0.386075 0.712880 0.042 Uiso 1 1 calc R U . . .
H11I H 0.847507 0.416376 0.735317 0.042 Uiso 1 1 calc R U . . .
C121 C 0.59483(10) 0.27639(6) 1.02190(5) 0.0378(4) Uani 1 1 d . . . . .
H12D H 0.647497 0.273169 1.016732 0.045 Uiso 1 1 calc R U . . .
H12E H 0.576048 0.252403 1.036310 0.045 Uiso 1 1 calc R U . . .
H12F H 0.587030 0.299847 1.040361 0.045 Uiso 1 1 calc R U . . .
C122 C 0.55463(9) 0.28218(5) 0.97920(5) 0.0276(3) Uani 1 1 d . . . . .
C123 C 0.50115(9) 0.31232(5) 0.97828(5) 0.0301(3) Uani 1 1 d . . . . .
H123 H 0.496226 0.326733 1.004603 0.036 Uiso 1 1 calc R U . . .
C124 C 0.45355(8) 0.32463(5) 0.94451(5) 0.0260(3) Uani 1 1 d . . . . .
C125 C 0.39881(10) 0.35693(6) 0.95553(6) 0.0343(4) Uani 1 1 d . . . . .
H12G H 0.348834 0.346923 0.950271 0.041 Uiso 1 1 calc R U . . .
H12H H 0.407331 0.380508 0.937374 0.041 Uiso 1 1 calc R U . . .
H12I H 0.404754 0.364309 0.986094 0.041 Uiso 1 1 calc R U . . .
C126 C 0.62450(9) 0.22748(5) 0.95298(5) 0.0258(3) Uani 1 1 d . . . . .
C127 C 0.60218(9) 0.19039(5) 0.96935(5) 0.0299(3) Uani 1 1 d . . . . .
C128 C 0.65525(11) 0.16093(5) 0.97680(5) 0.0356(4) Uani 1 1 d . . . . .
H128 H 0.640654 0.135897 0.988539 0.043 Uiso 1 1 calc R U . . .
C129 C 0.72881(10) 0.16713(6) 0.96755(6) 0.0372(4) Uani 1 1 d . . . . .
C130 C 0.74899(9) 0.20367(6) 0.95024(5) 0.0342(4) Uani 1 1 d . . . . .
H130 H 0.798965 0.207980 0.943102 0.041 Uiso 1 1 calc R U . . .
C131 C 0.69833(9) 0.23437(5) 0.94292(5) 0.0285(3) Uani 1 1 d . . . . .
C132 C 0.52291(10) 0.18221(6) 0.97966(6) 0.0411(4) Uani 1 1 d . . . . .
H13D H 0.511430 0.193958 1.007833 0.049 Uiso 1 1 calc R U . . .
H13E H 0.514619 0.153209 0.980603 0.049 Uiso 1 1 calc R U . . .
H13F H 0.491130 0.194158 0.957233 0.049 Uiso 1 1 calc R U . . .
C133 C 0.78517(13) 0.13485(7) 0.97655(7) 0.0533(6) Uani 1 1 d . . . . .
H13G H 0.805028 0.138024 1.006029 0.064 Uiso 1 1 calc R U . . .
H13H H 0.825116 0.137101 0.955782 0.064 Uiso 1 1 calc R U . . .
H13I H 0.761929 0.108466 0.973690 0.064 Uiso 1 1 calc R U . . .
C134 C 0.72247(9) 0.27433(6) 0.92591(6) 0.0349(4) Uani 1 1 d . . . . .
H13J H 0.775888 0.274251 0.922332 0.042 Uiso 1 1 calc R U . . .
H13K H 0.709006 0.295397 0.946417 0.042 Uiso 1 1 calc R U . . .
H13L H 0.698287 0.279418 0.897876 0.042 Uiso 1 1 calc R U . . .
C135 C 0.39982(8) 0.32449(5) 0.87396(5) 0.0243(3) Uani 1 1 d . . . . .
C136 C 0.41313(9) 0.35844(5) 0.84894(5) 0.0273(3) Uani 1 1 d . . . . .
C137 C 0.35991(10) 0.37001(5) 0.81847(5) 0.0317(4) Uani 1 1 d . . . . .
H137 H 0.368402 0.393190 0.801401 0.038 Uiso 1 1 calc R U . . .
C138 C 0.29498(10) 0.34884(5) 0.81221(5) 0.0331(4) Uani 1 1 d . . . . .
C139 C 0.28306(9) 0.31532(5) 0.83783(6) 0.0327(4) Uani 1 1 d . . . . .
H139 H 0.238713 0.300608 0.834138 0.039 Uiso 1 1 calc R U . . .
C140 C 0.33457(9) 0.30273(5) 0.86883(5) 0.0283(3) Uani 1 1 d . . . . .
C141 C 0.48285(10) 0.38242(5) 0.85389(6) 0.0350(4) Uani 1 1 d . . . . .
H14D H 0.520670 0.371068 0.835267 0.042 Uiso 1 1 calc R U . . .
H14E H 0.499853 0.381513 0.884134 0.042 Uiso 1 1 calc R U . . .
H14F H 0.473399 0.410291 0.845483 0.042 Uiso 1 1 calc R U . . .
C142 C 0.23944(12) 0.36242(6) 0.77872(6) 0.0450(5) Uani 1 1 d . . . . .
H14G H 0.260363 0.359808 0.749813 0.054 Uiso 1 1 calc R U . . .
H14H H 0.226579 0.390497 0.783986 0.054 Uiso 1 1 calc R U . . .
H14I H 0.195214 0.345785 0.780549 0.054 Uiso 1 1 calc R U . . .
C143 C 0.32078(10) 0.26642(5) 0.89652(7) 0.0385(4) Uani 1 1 d . . . . .
H14J H 0.357338 0.245749 0.890199 0.046 Uiso 1 1 calc R U . . .
H14K H 0.271422 0.255980 0.890215 0.046 Uiso 1 1 calc R U . . .
H14L H 0.324604 0.273896 0.927153 0.046 Uiso 1 1 calc R U . . .
C151 C 0.59909(11) 0.28052(6) 0.40259(5) 0.0364(4) Uani 1 1 d . . . . .
H15A H 0.545716 0.281964 0.406031 0.044 Uiso 1 1 calc R U . . .
H15B H 0.612240 0.254383 0.390493 0.044 Uiso 1 1 calc R U . . .
H15C H 0.614953 0.301810 0.382980 0.044 Uiso 1 1 calc R U . . .
C152 C 0.63674(9) 0.28578(5) 0.44627(5) 0.0280(3) Uani 1 1 d . . . . .
C153 C 0.69230(9) 0.31468(5) 0.44854(5) 0.0298(3) Uani 1 1 d . . . . .
H153 H 0.700490 0.328763 0.422327 0.036 Uiso 1 1 calc R U . . .
C154 C 0.73794(9) 0.32618(5) 0.48350(5) 0.0283(3) Uani 1 1 d . . . . .
C155 C 0.79449(10) 0.35810(6) 0.47431(6) 0.0356(4) Uani 1 1 d . . . . .
H15D H 0.843862 0.347203 0.479488 0.043 Uiso 1 1 calc R U . . .
H15E H 0.786688 0.381097 0.493426 0.043 Uiso 1 1 calc R U . . .
H15F H 0.789601 0.366688 0.444064 0.043 Uiso 1 1 calc R U . . .
C156 C 0.55905(9) 0.23390(5) 0.47139(5) 0.0276(3) Uani 1 1 d . . . . .
C157 C 0.57787(9) 0.19578(5) 0.45620(5) 0.0305(3) Uani 1 1 d . . . . .
C158 C 0.52170(10) 0.16849(5) 0.44754(6) 0.0353(4) Uani 1 1 d . . . . .
H158 H 0.533858 0.142802 0.436478 0.042 Uiso 1 1 calc R U . . .
C159 C 0.44841(10) 0.17767(6) 0.45457(6) 0.0361(4) Uani 1 1 d . . . . .
C160 C 0.43155(9) 0.21516(6) 0.47093(5) 0.0337(4) Uani 1 1 d . . . . .
H160 H 0.381717 0.221479 0.476592 0.040 Uiso 1 1 calc R U . . .
C161 C 0.48556(9) 0.24391(5) 0.47933(5) 0.0294(3) Uani 1 1 d . . . . .
C162 C 0.65664(10) 0.18426(6) 0.44855(7) 0.0413(4) Uani 1 1 d . . . . .
H16A H 0.672336 0.195226 0.420751 0.050 Uiso 1 1 calc R U . . .
H16B H 0.660944 0.154993 0.448037 0.050 Uiso 1 1 calc R U . . .
H16C H 0.687893 0.195078 0.471890 0.050 Uiso 1 1 calc R U . . .
C163 C 0.38843(12) 0.14816(7) 0.44303(7) 0.0484(5) Uani 1 1 d . . . . .
H16D H 0.369899 0.153669 0.413666 0.058 Uiso 1 1 calc R U . . .
H16E H 0.348235 0.150769 0.463584 0.058 Uiso 1 1 calc R U . . .
H16F H 0.408200 0.120856 0.444331 0.058 Uiso 1 1 calc R U . . .
C164 C 0.46538(10) 0.28492(6) 0.49531(6) 0.0360(4) Uani 1 1 d . . . . .
H16G H 0.487614 0.289292 0.524025 0.043 Uiso 1 1 calc R U . . .
H16H H 0.411804 0.287036 0.497169 0.043 Uiso 1 1 calc R U . . .
H16I H 0.483544 0.305189 0.475163 0.043 Uiso 1 1 calc R U . . .
C165 C 0.78666(8) 0.32523(5) 0.55513(5) 0.0261(3) Uani 1 1 d . . . . .
C166 C 0.85057(9) 0.30281(5) 0.56277(5) 0.0303(3) Uani 1 1 d . . . . .
C167 C 0.90069(9) 0.31617(5) 0.59411(6) 0.0346(4) Uani 1 1 d . . . . .
H167 H 0.944382 0.301234 0.599335 0.042 Uiso 1 1 calc R U . . .
C168 C 0.88839(10) 0.35084(5) 0.61794(5) 0.0338(4) Uani 1 1 d . . . . .
C169 C 0.82403(10) 0.37218(5) 0.60999(5) 0.0322(4) Uani 1 1 d . . . . .
H169 H 0.815042 0.395861 0.626147 0.039 Uiso 1 1 calc R U . . .
C170 C 0.77220(9) 0.35989(5) 0.57899(5) 0.0282(3) Uani 1 1 d . . . . .
C171 C 0.86414(11) 0.26495(6) 0.53773(7) 0.0416(4) Uani 1 1 d . . . . .
H17A H 0.828057 0.244611 0.545892 0.050 Uiso 1 1 calc R U . . .
H17B H 0.913791 0.255088 0.544327 0.050 Uiso 1 1 calc R U . . .
H17C H 0.859411 0.270470 0.506648 0.050 Uiso 1 1 calc R U . . .
C172 C 0.94339(12) 0.36533(7) 0.65142(7) 0.0469(5) Uani 1 1 d . . . . .
H17D H 0.921797 0.363674 0.680228 0.056 Uiso 1 1 calc R U . . .
H17E H 0.956604 0.393200 0.645243 0.056 Uiso 1 1 calc R U . . .
H17F H 0.987530 0.348543 0.650540 0.056 Uiso 1 1 calc R U . . .
C173 C 0.70234(9) 0.38343(5) 0.57252(6) 0.0349(4) Uani 1 1 d . . . . .
H17G H 0.663950 0.372279 0.590871 0.042 Uiso 1 1 calc R U . . .
H17H H 0.686555 0.381841 0.542085 0.042 Uiso 1 1 calc R U . . .
H17I H 0.711031 0.411507 0.580384 0.042 Uiso 1 1 calc R U . . .
C181 C 0.60021(8) 0.12634(4) 0.69023(5) 0.0224(3) Uani 1 1 d . . . . .
C182 C 0.67569(8) 0.14002(4) 0.68808(5) 0.0229(3) Uani 1 1 d . . . . .
C183 C 0.68447(8) 0.16169(5) 0.64814(5) 0.0233(3) Uani 1 1 d . . . . .
C184 C 0.61395(8) 0.16226(4) 0.62567(5) 0.0230(3) Uani 1 1 d . . . . .
C185 C 0.56121(8) 0.14152(4) 0.65254(5) 0.0225(3) Uani 1 1 d . . . . .
C186 C 0.56406(8) 0.12661(4) 0.73141(5) 0.0223(3) Uani 1 1 d . . . . .
C187 C 0.60423(8) 0.14076(4) 0.76914(5) 0.0226(3) Uani 1 1 d . . . . .
C188 C 0.67931(8) 0.15226(4) 0.76705(5) 0.0227(3) Uani 1 1 d . . . . .
C189 C 0.71567(8) 0.15182(4) 0.72593(5) 0.0229(3) Uani 1 1 d . . . . .
C190 C 0.76319(8) 0.18620(5) 0.72416(5) 0.0232(3) Uani 1 1 d . . . . .
C191 C 0.77174(8) 0.20769(5) 0.68483(5) 0.0233(3) Uani 1 1 d . . . . .
C192 C 0.73300(8) 0.19505(5) 0.64608(5) 0.0233(3) Uani 1 1 d . . . . .
C193 C 0.71028(8) 0.23030(5) 0.62303(5) 0.0237(3) Uani 1 1 d . . . . .
C194 C 0.64074(8) 0.23101(5) 0.60046(5) 0.0237(3) Uani 1 1 d . . . . .
C195 C 0.59158(8) 0.19696(5) 0.60205(5) 0.0237(3) Uani 1 1 d . . . . .
C196 C 0.51742(8) 0.21112(5) 0.60532(5) 0.0232(3) Uani 1 1 d . . . . .
C197 C 0.46528(8) 0.19025(5) 0.63118(5) 0.0228(3) Uani 1 1 d . . . . .
C198 C 0.48728(8) 0.15504(4) 0.65474(5) 0.0227(3) Uani 1 1 d . . . . .
C199 C 0.45094(8) 0.15542(4) 0.69584(5) 0.0227(3) Uani 1 1 d . . . . .
C200 C 0.48960(8) 0.14224(4) 0.73368(5) 0.0224(3) Uani 1 1 d . . . . .
C201 C 0.55353(8) 0.16263(5) 0.79608(5) 0.0228(3) Uani 1 1 d . . . . .
C202 C 0.57901(8) 0.19647(5) 0.82007(5) 0.0231(3) Uani 1 1 d . . . . .
C203 C 0.65425(8) 0.20872(5) 0.81695(5) 0.0235(3) Uani 1 1 d . . . . .
C204 C 0.70445(8) 0.18659(5) 0.79095(5) 0.0230(3) Uani 1 1 d . . . . .
C205 C 0.75664(8) 0.20740(5) 0.76467(5) 0.0235(3) Uani 1 1 d . . . . .
C206 C 0.75738(8) 0.24984(5) 0.76447(5) 0.0236(3) Uani 1 1 d . . . . .
C207 C 0.76665(8) 0.27188(5) 0.72459(5) 0.0233(3) Uani 1 1 d . . . . .
C208 C 0.77440(8) 0.25082(5) 0.68482(5) 0.0236(3) Uani 1 1 d . . . . .
C209 C 0.73551(8) 0.26495(5) 0.64699(5) 0.0240(3) Uani 1 1 d . . . . .
C210 C 0.69095(8) 0.29977(4) 0.64905(5) 0.0235(3) Uani 1 1 d . . . . .
C211 C 0.62042(8) 0.30102(4) 0.62692(5) 0.0234(3) Uani 1 1 d . . . . .
C212 C 0.59501(8) 0.26721(5) 0.60229(5) 0.0235(3) Uani 1 1 d . . . . .
C213 C 0.51946(8) 0.25406(5) 0.60527(5) 0.0236(3) Uani 1 1 d . . . . .
C214 C 0.47023(8) 0.27619(5) 0.63140(5) 0.0239(3) Uani 1 1 d . . . . .
C215 C 0.41834(8) 0.25474(5) 0.65824(5) 0.0231(3) Uani 1 1 d . . . . .
C216 C 0.41534(8) 0.21232(5) 0.65767(5) 0.0229(3) Uani 1 1 d . . . . .
C217 C 0.40671(8) 0.19103(5) 0.69801(5) 0.0227(3) Uani 1 1 d . . . . .
C218 C 0.40008(8) 0.21246(5) 0.73745(5) 0.0227(3) Uani 1 1 d . . . . .
C219 C 0.43772(8) 0.19866(5) 0.77609(5) 0.0228(3) Uani 1 1 d . . . . .
C220 C 0.48311(8) 0.16399(4) 0.77371(5) 0.0226(3) Uani 1 1 d . . . . .
C221 C 0.46355(8) 0.23303(5) 0.79956(5) 0.0232(3) Uani 1 1 d . . . . .
C222 C 0.53295(8) 0.23175(5) 0.82222(5) 0.0234(3) Uani 1 1 d . . . . .
C223 C 0.58195(8) 0.26676(5) 0.82070(5) 0.0233(3) Uani 1 1 d . . . . .
C224 C 0.65615(8) 0.25158(5) 0.81738(5) 0.0230(3) Uani 1 1 d . . . . .
C225 C 0.70752(8) 0.27246(5) 0.79149(5) 0.0234(3) Uani 1 1 d . . . . .
C226 C 0.68442(8) 0.30783(4) 0.76751(5) 0.0232(3) Uani 1 1 d . . . . .
C227 C 0.72139(8) 0.30757(4) 0.72650(5) 0.0231(3) Uani 1 1 d . . . . .
C228 C 0.68436(8) 0.32192(4) 0.68865(5) 0.0230(3) Uani 1 1 d . . . . .
C229 C 0.60957(8) 0.33605(4) 0.69154(5) 0.0231(3) Uani 1 1 d . . . . .
C230 C 0.57065(8) 0.32349(4) 0.65276(5) 0.0231(3) Uani 1 1 d . . . . .
C231 C 0.49648(8) 0.31073(5) 0.65561(5) 0.0234(3) Uani 1 1 d . . . . .
C232 C 0.45969(8) 0.31112(4) 0.69677(5) 0.0231(3) Uani 1 1 d . . . . .
C233 C 0.41094(8) 0.27658(5) 0.69826(5) 0.0230(3) Uani 1 1 d . . . . .
C234 C 0.40139(8) 0.25557(5) 0.73788(5) 0.0234(3) Uani 1 1 d . . . . .
C235 C 0.44160(8) 0.26845(5) 0.77581(5) 0.0231(3) Uani 1 1 d . . . . .
C236 C 0.48913(8) 0.30199(4) 0.77401(5) 0.0227(3) Uani 1 1 d . . . . .
C237 C 0.55968(8) 0.30126(4) 0.79618(5) 0.0229(3) Uani 1 1 d . . . . .
C238 C 0.61138(8) 0.32256(4) 0.77044(5) 0.0230(3) Uani 1 1 d . . . . .
C239 C 0.57362(8) 0.33638(4) 0.73184(5) 0.0231(3) Uani 1 1 d . . . . .
C240 C 0.49780(8) 0.32411(4) 0.73462(5) 0.0227(3) Uani 1 1 d . . . . .
C241 C 0.2950(4) 0.52864(10) 0.51493(14) 0.1191(18) Uani 1 1 d . . . . .
H241 H 0.279816 0.547555 0.535975 0.143 Uiso 1 1 calc R U . . .
C242 C 0.3663(3) 0.51319(16) 0.51537(14) 0.1201(18) Uani 1 1 d . . . . .
H242 H 0.400936 0.522457 0.536424 0.144 Uiso 1 1 calc R U . . .
C243 C 0.3865(2) 0.48566(12) 0.48670(15) 0.1005(12) Uani 1 1 d . . . . .
H243 H 0.435079 0.475176 0.487750 0.121 Uiso 1 1 calc R U . . .
C244 C 0.33927(16) 0.47281(9) 0.45671(11) 0.0728(8) Uani 1 1 d . . . . .
H244 H 0.354465 0.452900 0.436769 0.087 Uiso 1 1 calc R U . . .
C245 C 0.27049(15) 0.48720(8) 0.45377(10) 0.0708(7) Uani 1 1 d . . . . .
H245 H 0.238337 0.477664 0.431541 0.085 Uiso 1 1 calc R U . . .
C246 C 0.2462(2) 0.51512(9) 0.48204(15) 0.0936(11) Uani 1 1 d . . . . .
H246 H 0.197567 0.525340 0.479788 0.112 Uiso 1 1 calc R U . . .
C251 C 0.06372(12) 0.40708(7) 0.73469(7) 0.0509(5) Uani 1 1 d . . . . .
H251 H 0.023289 0.389372 0.737852 0.061 Uiso 1 1 calc R U . . .
C252 C 0.07718(12) 0.43669(7) 0.76509(7) 0.0504(5) Uani 1 1 d . . . . .
H252 H 0.045766 0.439437 0.789183 0.061 Uiso 1 1 calc R U . . .
C253 C 0.13614(12) 0.46225(6) 0.76051(7) 0.0494(5) Uani 1 1 d . . . . .
H253 H 0.145539 0.482423 0.781585 0.059 Uiso 1 1 calc R U . . .
C254 C 0.18140(12) 0.45854(6) 0.72537(7) 0.0462(5) Uani 1 1 d . . . . .
H254 H 0.221882 0.476212 0.722152 0.055 Uiso 1 1 calc R U . . .
C255 C 0.16790(11) 0.42922(7) 0.69498(7) 0.0461(5) Uani 1 1 d . . . . .
H255 H 0.198951 0.426747 0.670688 0.055 Uiso 1 1 calc R U . . .
C256 C 0.10951(12) 0.40346(7) 0.69968(7) 0.0492(5) Uani 1 1 d . . . . .
H256 H 0.100671 0.383094 0.678746 0.059 Uiso 1 1 calc R U . . .
C261 C 0.05133(13) 0.57004(7) 0.50739(8) 0.0544(6) Uani 1 1 d . . . . .
H261 H 0.098456 0.575918 0.519441 0.065 Uiso 1 1 calc R U . . .
C262 C 0.03411(19) 0.58154(7) 0.46552(9) 0.0713(8) Uani 1 1 d . . . . .
H262 H 0.068810 0.595652 0.448644 0.086 Uiso 1 1 calc R U . . .
C263 C -0.0357(2) 0.57199(9) 0.44827(8) 0.0817(10) Uani 1 1 d . . . . .
H263 H -0.048543 0.579259 0.419394 0.098 Uiso 1 1 calc R U . . .
C264 C -0.08481(15) 0.55220(9) 0.47342(10) 0.0703(7) Uani 1 1 d . . . . .
H264 H -0.132163 0.545810 0.462017 0.084 Uiso 1 1 calc R U . . .
C265 C -0.06670(13) 0.54166(8) 0.51424(8) 0.0608(6) Uani 1 1 d . . . . .
H265 H -0.101562 0.527969 0.531386 0.073 Uiso 1 1 calc R U . . .
C266 C 0.00086(13) 0.55033(7) 0.53135(7) 0.0510(5) Uani 1 1 d . . . . .
H266 H 0.012765 0.542545 0.560204 0.061 Uiso 1 1 calc R U . . .
C271 C 0.20821(13) 0.46224(7) 0.95501(7) 0.0524(5) Uani 1 1 d . . . . .
H271 H 0.218707 0.477360 0.980425 0.063 Uiso 1 1 calc R U . . .
C272 C 0.25877(12) 0.43459(7) 0.94018(7) 0.0497(5) Uani 1 1 d . . . . .
H272 H 0.304143 0.430974 0.955308 0.060 Uiso 1 1 calc R U . . .
C273 C 0.24343(12) 0.41233(7) 0.90357(7) 0.0482(5) Uani 1 1 d . . . . .
H273 H 0.277913 0.393232 0.893523 0.058 Uiso 1 1 calc R U . . .
C274 C 0.17777(13) 0.41797(7) 0.88165(8) 0.0535(5) Uani 1 1 d . . . . .
H274 H 0.166953 0.402690 0.856385 0.064 Uiso 1 1 calc R U . . .
C275 C 0.12764(13) 0.44568(8) 0.89619(8) 0.0579(6) Uani 1 1 d . . . . .
H275 H 0.082560 0.449538 0.880827 0.070 Uiso 1 1 calc R U . . .
C276 C 0.14274(13) 0.46775(7) 0.93285(7) 0.0534(5) Uani 1 1 d . . . . .
H276 H 0.108076 0.486768 0.942878 0.064 Uiso 1 1 calc R U . . .
C281 C 0.33385(17) 0.48971(8) 0.80674(11) 0.0761(8) Uani 1 1 d . . . . .
H281 H 0.301102 0.468732 0.798677 0.091 Uiso 1 1 calc R U . . .
C282 C 0.3456(2) 0.49844(11) 0.84918(12) 0.0984(11) Uani 1 1 d . . . . .
H282 H 0.320350 0.483826 0.870757 0.118 Uiso 1 1 calc R U . . .
C283 C 0.3937(2) 0.52826(12) 0.86113(14) 0.1075(13) Uani 1 1 d . . . . .
H283 H 0.402109 0.534209 0.890869 0.129 Uiso 1 1 calc R U . . .
C284 C 0.42957(17) 0.54941(8) 0.82975(17) 0.0956(13) Uani 1 1 d . . . . .
H284 H 0.463340 0.570019 0.837447 0.115 Uiso 1 1 calc R U . . .
C285 C 0.41596(17) 0.54038(9) 0.78750(14) 0.0864(11) Uani 1 1 d . . . . .
H285 H 0.440176 0.555144 0.765630 0.104 Uiso 1 1 calc R U . . .
C286 C 0.36882(17) 0.51092(8) 0.77585(11) 0.0750(8) Uani 1 1 d . . . . .
H286 H 0.360209 0.505073 0.746104 0.090 Uiso 1 1 calc R U . . .
C291 C 0.36929(16) 0.59802(8) 0.62914(10) 0.0712(7) Uani 1 1 d . . . . .
H291 H 0.331795 0.617289 0.633772 0.085 Uiso 1 1 calc R U . . .
C292 C 0.42081(17) 0.60467(8) 0.59831(9) 0.0703(7) Uani 1 1 d . . . . .
H292 H 0.419407 0.628693 0.581802 0.084 Uiso 1 1 calc R U . . .
C293 C 0.47480(17) 0.57667(9) 0.59105(10) 0.0750(8) Uani 1 1 d . . . . .
H293 H 0.510817 0.581430 0.569719 0.090 Uiso 1 1 calc R U . . .
C294 C 0.47647(17) 0.54190(9) 0.61470(11) 0.0792(9) Uani 1 1 d . . . . .
H294 H 0.513419 0.522419 0.609616 0.095 Uiso 1 1 calc R U . . .
C295 C 0.42485(16) 0.53528(8) 0.64564(11) 0.0743(8) Uani 1 1 d . . . . .
H295 H 0.425800 0.511055 0.661795 0.089 Uiso 1 1 calc R U . . .
C296 C 0.37144(15) 0.56358(8) 0.65350(10) 0.0683(7) Uani 1 1 d . . . . .
H296 H 0.336473 0.559291 0.675545 0.082 Uiso 1 1 calc R U . . .
C301 C 0.44116(17) 0.60302(10) 0.95342(11) 0.0795(8) Uani 1 1 d . . . . .
H301 H 0.436145 0.619254 0.928280 0.095 Uiso 1 1 calc R U . . .
C302 C 0.49984(16) 0.57901(9) 0.95810(10) 0.0702(7) Uani 1 1 d . . . . .
H302 H 0.536182 0.578606 0.936352 0.084 Uiso 1 1 calc R U . . .
C303 C 0.50792(17) 0.55522(10) 0.99365(11) 0.0785(8) Uani 1 1 d . . . . .
H303 H 0.549399 0.538036 0.996126 0.094 Uiso 1 1 calc R U . . .
C304 C 0.4570(2) 0.55568(11) 1.02599(12) 0.0957(11) Uani 1 1 d . . . . .
H304 H 0.463533 0.539286 1.050899 0.115 Uiso 1 1 calc R U . . .
C305 C 0.3968(2) 0.57990(12) 1.02199(17) 0.1172(17) Uani 1 1 d . . . . .
H305 H 0.361013 0.580389 1.044027 0.141 Uiso 1 1 calc R U . . .
C306 C 0.38817(17) 0.60438(11) 0.98465(18) 0.1088(15) Uani 1 1 d . . . . .
H306 H 0.346577 0.621369 0.981307 0.131 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0071(14) . ?
Mg1 N1 2.0092(15) . ?
Mg1 C181 2.3991(15) . ?
Mg1 C185 2.4258(15) . ?
Mg1 C184 2.4311(16) . ?
Mg1 C182 2.4671(16) . ?
Mg1 C183 2.4752(16) . ?
Mg2 N4 2.0058(14) . ?
Mg2 N3 2.0077(14) . ?
Mg2 C186 2.4071(15) . ?
Mg2 C201 2.4453(16) . ?
Mg2 C187 2.4452(15) . ?
Mg2 C200 2.4650(16) . ?
Mg2 C220 2.4766(16) . ?
Mg3 N5 2.0077(14) . ?
Mg3 N6 2.0114(14) . ?
Mg3 C233 2.4390(16) . ?
Mg3 C214 2.4417(16) . ?
Mg3 C232 2.4469(15) . ?
Mg3 C215 2.4534(16) . ?
Mg3 C231 2.4569(15) . ?
Mg4 N7 2.0122(14) . ?
Mg4 N8 2.0128(14) . ?
Mg4 C225 2.4309(15) . ?
Mg4 C207 2.4374(16) . ?
Mg4 C206 2.4442(16) . ?
Mg4 C227 2.4468(16) . ?
Mg4 C226 2.4545(15) . ?
Mg5 N9 2.0015(14) . ?
Mg5 N10 2.0023(14) . ?
Mg5 C223 2.2703(15) . ?
Mg5 C222 2.3528(15) . ?
Mg6 N11 1.9979(14) . ?
Mg6 N12 2.0008(14) . ?
Mg6 C212 2.2647(15) . ?
Mg6 C194 2.3413(15) . ?
N1 C2 1.332(2) . ?
N1 C6 1.441(2) . ?
N2 C4 1.328(2) . ?
N2 C15 1.441(2) . ?
N3 C32 1.330(2) . ?
N3 C36 1.439(2) . ?
N4 C34 1.331(2) . ?
N4 C45 1.439(2) . ?
N5 C62 1.334(2) . ?
N5 C66 1.441(2) . ?
N6 C64 1.333(2) . ?
N6 C75 1.440(2) . ?
N7 C92 1.334(2) . ?
N7 C96 1.443(2) . ?
N8 C94 1.335(2) . ?
N8 C105 1.442(2) . ?
N9 C122 1.337(2) . ?
N9 C126 1.438(2) . ?
N10 C124 1.329(2) . ?
N10 C135 1.4406(19) . ?
N11 C152 1.336(2) . ?
N11 C156 1.438(2) . ?
N12 C154 1.335(2) . ?
N12 C165 1.440(2) . ?
C1 C2 1.511(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.403(2) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.514(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.398(3) . ?
C6 C11 1.399(2) . ?
C7 C8 1.395(3) . ?
C7 C12 1.503(3) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(3) . ?
C9 C13 1.515(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C14 1.504(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.398(2) . ?
C15 C16 1.403(2) . ?
C16 C17 1.391(2) . ?
C16 C21 1.503(2) . ?
C17 C18 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 C22 1.507(3) . ?
C19 C20 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.505(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.515(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.405(3) . ?
C33 C34 1.406(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.513(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.398(2) . ?
C36 C37 1.401(2) . ?
C37 C38 1.393(2) . ?
C37 C42 1.506(2) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 C43 1.507(3) . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C44 1.508(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.399(2) . ?
C45 C46 1.399(2) . ?
C46 C47 1.390(3) . ?
C46 C51 1.509(3) . ?
C47 C48 1.389(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(3) . ?
C48 C52 1.505(3) . ?
C49 C50 1.392(2) . ?
C49 H49 0.9500 . ?
C50 C53 1.503(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C62 1.510(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.408(2) . ?
C63 C64 1.407(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.510(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C71 1.396(2) . ?
C66 C67 1.401(2) . ?
C67 C68 1.394(2) . ?
C67 C72 1.506(2) . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(3) . ?
C69 C73 1.513(3) . ?
C70 C71 1.393(2) . ?
C70 H70 0.9500 . ?
C71 C74 1.509(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C80 1.400(2) . ?
C75 C76 1.404(2) . ?
C76 C77 1.390(2) . ?
C76 C81 1.505(2) . ?
C77 C78 1.394(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.389(2) . ?
C78 C82 1.507(2) . ?
C79 C80 1.391(2) . ?
C79 H79 0.9500 . ?
C80 C83 1.508(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 C92 1.511(2) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.406(2) . ?
C93 C94 1.405(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.511(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C101 1.395(2) . ?
C96 C97 1.404(2) . ?
C97 C98 1.395(2) . ?
C97 C102 1.501(2) . ?
C98 C99 1.383(3) . ?
C98 H98 0.9500 . ?
C99 C100 1.387(2) . ?
C99 C103 1.513(2) . ?
C100 C101 1.399(2) . ?
C100 H100 0.9500 . ?
C101 C104 1.507(2) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C110 1.397(2) . ?
C105 C106 1.400(2) . ?
C106 C107 1.393(2) . ?
C106 C111 1.506(2) . ?
C107 C108 1.387(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.386(2) . ?
C108 C112 1.508(2) . ?
C109 C110 1.395(2) . ?
C109 H109 0.9500 . ?
C110 C113 1.508(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C121 C122 1.510(2) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.399(2) . ?
C123 C124 1.407(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.510(2) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C127 1.400(2) . ?
C126 C131 1.403(2) . ?
C127 C128 1.395(2) . ?
C127 C132 1.507(2) . ?
C128 C129 1.389(3) . ?
C128 H128 0.9500 . ?
C129 C130 1.383(3) . ?
C129 C133 1.510(3) . ?
C130 C131 1.394(2) . ?
C130 H130 0.9500 . ?
C131 C134 1.501(2) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 C136 1.395(2) . ?
C135 C140 1.399(2) . ?
C136 C137 1.394(2) . ?
C136 C141 1.506(2) . ?
C137 C138 1.388(3) . ?
C137 H137 0.9500 . ?
C138 C139 1.389(3) . ?
C138 C142 1.505(2) . ?
C139 C140 1.394(2) . ?
C139 H139 0.9500 . ?
C140 C143 1.506(2) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C151 C152 1.514(2) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 C153 1.398(2) . ?
C153 C154 1.405(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.511(2) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 C157 1.400(2) . ?
C156 C161 1.404(2) . ?
C157 C158 1.392(2) . ?
C157 C162 1.506(2) . ?
C158 C159 1.389(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.385(3) . ?
C159 C163 1.509(3) . ?
C160 C161 1.395(2) . ?
C160 H160 0.9500 . ?
C161 C164 1.502(3) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C170 1.398(2) . ?
C165 C166 1.400(2) . ?
C166 C167 1.393(2) . ?
C166 C171 1.504(3) . ?
C167 C168 1.391(3) . ?
C167 H167 0.9500 . ?
C168 C169 1.390(3) . ?
C168 C172 1.507(2) . ?
C169 C170 1.395(2) . ?
C169 H169 0.9500 . ?
C170 C173 1.505(2) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 C186 1.441(2) . ?
C181 C185 1.445(2) . ?
C181 C182 1.450(2) . ?
C182 C189 1.423(2) . ?
C182 C183 1.441(2) . ?
C183 C192 1.423(2) . ?
C183 C184 1.449(2) . ?
C184 C195 1.425(2) . ?
C184 C185 1.454(2) . ?
C185 C198 1.422(2) . ?
C186 C187 1.445(2) . ?
C186 C200 1.455(2) . ?
C187 C188 1.422(2) . ?
C187 C201 1.449(2) . ?
C188 C204 1.434(2) . ?
C188 C189 1.441(2) . ?
C189 C190 1.438(2) . ?
C190 C191 1.421(2) . ?
C190 C205 1.444(2) . ?
C191 C208 1.440(2) . ?
C191 C192 1.442(2) . ?
C192 C193 1.433(2) . ?
C193 C194 1.435(2) . ?
C193 C209 1.444(2) . ?
C194 C195 1.447(2) . ?
C194 C212 1.468(2) . ?
C195 C196 1.435(2) . ?
C196 C197 1.431(2) . ?
C196 C213 1.433(2) . ?
C197 C216 1.436(2) . ?
C197 C198 1.435(2) . ?
C198 C199 1.441(2) . ?
C199 C200 1.424(2) . ?
C199 C217 1.437(2) . ?
C200 C220 1.440(2) . ?
C201 C202 1.424(2) . ?
C201 C220 1.447(2) . ?
C202 C203 1.434(2) . ?
C202 C222 1.447(2) . ?
C203 C224 1.431(2) . ?
C203 C204 1.431(2) . ?
C204 C205 1.438(2) . ?
C205 C206 1.416(2) . ?
C206 C207 1.447(2) . ?
C206 C225 1.454(2) . ?
C207 C208 1.424(2) . ?
C207 C227 1.449(2) . ?
C208 C209 1.436(2) . ?
C209 C210 1.419(2) . ?
C210 C228 1.436(2) . ?
C210 C211 1.445(2) . ?
C211 C230 1.429(2) . ?
C211 C212 1.433(2) . ?
C212 C213 1.447(2) . ?
C213 C214 1.422(2) . ?
C214 C231 1.451(2) . ?
C214 C215 1.454(2) . ?
C215 C216 1.417(2) . ?
C215 C233 1.443(2) . ?
C216 C217 1.445(2) . ?
C217 C218 1.419(2) . ?
C218 C234 1.439(2) . ?
C218 C219 1.442(2) . ?
C219 C220 1.424(2) . ?
C219 C221 1.432(2) . ?
C221 C222 1.435(2) . ?
C221 C235 1.444(2) . ?
C222 C223 1.471(2) . ?
C223 C237 1.433(2) . ?
C223 C224 1.447(2) . ?
C224 C225 1.422(2) . ?
C225 C226 1.452(2) . ?
C226 C238 1.421(2) . ?
C226 C227 1.444(2) . ?
C227 C228 1.423(2) . ?
C228 C229 1.445(2) . ?
C229 C239 1.415(2) . ?
C229 C230 1.444(2) . ?
C230 C231 1.419(2) . ?
C231 C232 1.446(2) . ?
C232 C240 1.418(2) . ?
C232 C233 1.456(2) . ?
C233 C234 1.423(2) . ?
C234 C235 1.437(2) . ?
C235 C236 1.416(2) . ?
C236 C240 1.434(2) . ?
C236 C237 1.446(2) . ?
C237 C238 1.430(2) . ?
C238 C239 1.442(2) . ?
C239 C240 1.443(2) . ?
C241 C242 1.397(7) . ?
C241 C246 1.412(6) . ?
C241 H241 0.9500 . ?
C242 C243 1.332(7) . ?
C242 H242 0.9500 . ?
C243 C244 1.326(5) . ?
C243 H243 0.9500 . ?
C244 C245 1.342(4) . ?
C244 H244 0.9500 . ?
C245 C246 1.356(5) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C256 1.381(3) . ?
C251 C252 1.382(3) . ?
C251 H251 0.9500 . ?
C252 C253 1.380(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.378(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.375(3) . ?
C254 H254 0.9500 . ?
C255 C256 1.376(3) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C261 C266 1.359(3) . ?
C261 C262 1.380(4) . ?
C261 H261 0.9500 . ?
C262 C263 1.407(5) . ?
C262 H262 0.9500 . ?
C263 C264 1.363(5) . ?
C263 H263 0.9500 . ?
C264 C265 1.345(4) . ?
C264 H264 0.9500 . ?
C265 C266 1.362(3) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C271 C276 1.377(3) . ?
C271 C272 1.386(3) . ?
C271 H271 0.9500 . ?
C272 C273 1.378(3) . ?
C272 H272 0.9500 . ?
C273 C274 1.377(3) . ?
C273 H273 0.9500 . ?
C274 C275 1.379(3) . ?
C274 H274 0.9500 . ?
C275 C276 1.375(3) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
C281 C286 1.355(4) . ?
C281 C282 1.357(5) . ?
C281 H281 0.9500 . ?
C282 C283 1.372(5) . ?
C282 H282 0.9500 . ?
C283 C284 1.372(5) . ?
C283 H283 0.9500 . ?
C284 C285 1.358(5) . ?
C284 H284 0.9500 . ?
C285 C286 1.350(5) . ?
C285 H285 0.9500 . ?
C286 H286 0.9500 . ?
C291 C292 1.365(4) . ?
C291 C296 1.374(4) . ?
C291 H291 0.9500 . ?
C292 C293 1.377(4) . ?
C292 H292 0.9500 . ?
C293 C294 1.371(4) . ?
C293 H293 0.9500 . ?
C294 C295 1.368(5) . ?
C294 H294 0.9500 . ?
C295 C296 1.379(4) . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
C301 C302 1.341(4) . ?
C301 C306 1.375(5) . ?
C301 H301 0.9500 . ?
C302 C303 1.361(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.374(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.365(6) . ?
C304 H304 0.9500 . ?
C305 C306 1.420(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?

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
N2 Mg1 N1 94.35(6) . . ?
N2 Mg1 C181 139.13(6) . . ?
N1 Mg1 C181 118.94(6) . . ?
N2 Mg1 C185 157.48(6) . . ?
N1 Mg1 C185 105.69(6) . . ?
C181 Mg1 C185 34.86(5) . . ?
N2 Mg1 C184 124.25(6) . . ?
N1 Mg1 C184 122.72(6) . . ?
C181 Mg1 C184 58.03(5) . . ?
C185 Mg1 C184 34.83(5) . . ?
N2 Mg1 C182 107.48(6) . . ?
N1 Mg1 C182 152.72(6) . . ?
C181 Mg1 C182 34.64(5) . . ?
C185 Mg1 C182 57.14(5) . . ?
C184 Mg1 C182 56.98(5) . . ?
N2 Mg1 C183 100.58(6) . . ?
N1 Mg1 C183 156.90(6) . . ?
C181 Mg1 C183 57.47(5) . . ?
C185 Mg1 C183 57.23(5) . . ?
C184 Mg1 C183 34.35(5) . . ?
C182 Mg1 C183 33.91(5) . . ?
N4 Mg2 N3 94.01(6) . . ?
N4 Mg2 C186 117.31(6) . . ?
N3 Mg2 C186 143.93(6) . . ?
N4 Mg2 C201 120.38(6) . . ?
N3 Mg2 C201 122.53(6) . . ?
C186 Mg2 C201 57.70(5) . . ?
N4 Mg2 C187 103.54(6) . . ?
N3 Mg2 C187 156.62(6) . . ?
C186 Mg2 C187 34.64(5) . . ?
C201 Mg2 C187 34.47(5) . . ?
N4 Mg2 C200 151.52(6) . . ?
N3 Mg2 C200 111.17(6) . . ?
C186 Mg2 C200 34.71(5) . . ?
C201 Mg2 C200 56.83(5) . . ?
C187 Mg2 C200 56.95(5) . . ?
N4 Mg2 C220 154.47(6) . . ?
N3 Mg2 C220 101.52(6) . . ?
C186 Mg2 C220 57.33(5) . . ?
C201 Mg2 C220 34.18(5) . . ?
C187 Mg2 C220 56.84(5) . . ?
C200 Mg2 C220 33.89(5) . . ?
N5 Mg3 N6 95.31(6) . . ?
N5 Mg3 C233 111.70(6) . . ?
N6 Mg3 C233 143.62(6) . . ?
N5 Mg3 C214 124.58(6) . . ?
N6 Mg3 C214 125.32(6) . . ?
C233 Mg3 C214 57.43(5) . . ?
N5 Mg3 C232 144.24(6) . . ?
N6 Mg3 C232 111.49(6) . . ?
C233 Mg3 C232 34.66(5) . . ?
C214 Mg3 C232 57.24(5) . . ?
N5 Mg3 C215 102.89(6) . . ?
N6 Mg3 C215 159.28(6) . . ?
C233 Mg3 C215 34.31(5) . . ?
C214 Mg3 C215 34.57(5) . . ?
C232 Mg3 C215 57.15(5) . . ?
N5 Mg3 C231 158.59(6) . . ?
N6 Mg3 C231 103.21(6) . . ?
C233 Mg3 C231 57.36(5) . . ?
C214 Mg3 C231 34.45(5) . . ?
C232 Mg3 C231 34.30(5) . . ?
C215 Mg3 C231 57.18(5) . . ?
N7 Mg4 N8 95.99(6) . . ?
N7 Mg4 C225 126.72(6) . . ?
N8 Mg4 C225 122.34(6) . . ?
N7 Mg4 C207 111.65(6) . . ?
N8 Mg4 C207 144.04(6) . . ?
C225 Mg4 C207 57.58(5) . . ?
N7 Mg4 C206 104.09(6) . . ?
N8 Mg4 C206 156.67(6) . . ?
C225 Mg4 C206 34.70(5) . . ?
C207 Mg4 C206 34.48(5) . . ?
N7 Mg4 C227 143.36(6) . . ?
N8 Mg4 C227 111.20(6) . . ?
C225 Mg4 C227 57.37(5) . . ?
C207 Mg4 C227 34.53(5) . . ?
C206 Mg4 C227 57.25(5) . . ?
N7 Mg4 C226 160.55(6) . . ?
N8 Mg4 C226 101.18(5) . . ?
C225 Mg4 C226 34.58(5) . . ?
C207 Mg4 C226 57.28(5) . . ?
C206 Mg4 C226 57.32(5) . . ?
C227 Mg4 C226 34.26(5) . . ?
N9 Mg5 N10 97.03(6) . . ?
N9 Mg5 C223 130.20(6) . . ?
N10 Mg5 C223 124.91(6) . . ?
N9 Mg5 C222 131.23(6) . . ?
N10 Mg5 C222 128.75(6) . . ?
C223 Mg5 C222 37.05(5) . . ?
N11 Mg6 N12 96.77(6) . . ?
N11 Mg6 C212 127.08(6) . . ?
N12 Mg6 C212 127.68(6) . . ?
N11 Mg6 C194 128.20(6) . . ?
N12 Mg6 C194 132.37(6) . . ?
C212 Mg6 C194 37.13(5) . . ?
C2 N1 C6 118.59(14) . . ?
C2 N1 Mg1 123.25(12) . . ?
C6 N1 Mg1 117.75(10) . . ?
C4 N2 C15 120.13(14) . . ?
C4 N2 Mg1 123.23(12) . . ?
C15 N2 Mg1 116.47(10) . . ?
C32 N3 C36 120.00(14) . . ?
C32 N3 Mg2 124.21(12) . . ?
C36 N3 Mg2 115.07(10) . . ?
C34 N4 C45 119.40(14) . . ?
C34 N4 Mg2 124.27(12) . . ?
C45 N4 Mg2 116.05(10) . . ?
C62 N5 C66 118.85(13) . . ?
C62 N5 Mg3 123.26(11) . . ?
C66 N5 Mg3 117.90(10) . . ?
C64 N6 C75 119.22(13) . . ?
C64 N6 Mg3 123.30(11) . . ?
C75 N6 Mg3 117.47(10) . . ?
C92 N7 C96 117.63(13) . . ?
C92 N7 Mg4 122.52(11) . . ?
C96 N7 Mg4 119.85(10) . . ?
C94 N8 C105 117.75(13) . . ?
C94 N8 Mg4 122.44(11) . . ?
C105 N8 Mg4 119.76(10) . . ?
C122 N9 C126 117.55(13) . . ?
C122 N9 Mg5 120.90(11) . . ?
C126 N9 Mg5 121.42(10) . . ?
C124 N10 C135 117.97(13) . . ?
C124 N10 Mg5 121.47(10) . . ?
C135 N10 Mg5 120.56(10) . . ?
C152 N11 C156 117.57(13) . . ?
C152 N11 Mg6 121.71(11) . . ?
C156 N11 Mg6 120.65(10) . . ?
C154 N12 C165 117.30(13) . . ?
C154 N12 Mg6 121.66(11) . . ?
C165 N12 Mg6 121.01(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.97(16) . . ?
N1 C2 C1 119.67(16) . . ?
C3 C2 C1 116.33(15) . . ?
C2 C3 C4 128.99(16) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
N2 C4 C3 124.12(16) . . ?
N2 C4 C5 119.54(17) . . ?
C3 C4 C5 116.27(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.48(17) . . ?
C7 C6 N1 119.20(16) . . ?
C11 C6 N1 120.13(15) . . ?
C8 C7 C6 118.50(19) . . ?
C8 C7 C12 120.22(19) . . ?
C6 C7 C12 121.26(18) . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 118.14(19) . . ?
C10 C9 C13 121.5(3) . . ?
C8 C9 C13 120.3(2) . . ?
C9 C10 C11 122.1(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C6 118.70(18) . . ?
C10 C11 C14 120.56(17) . . ?
C6 C11 C14 120.74(16) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.53(16) . . ?
C20 C15 N2 121.01(15) . . ?
C16 C15 N2 118.04(15) . . ?
C17 C16 C15 118.60(16) . . ?
C17 C16 C21 120.34(16) . . ?
C15 C16 C21 120.89(16) . . ?
C18 C17 C16 122.11(16) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 117.92(16) . . ?
C19 C18 C22 120.98(17) . . ?
C17 C18 C22 120.96(17) . . ?
C18 C19 C20 122.22(16) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 118.60(16) . . ?
C19 C20 C23 120.37(16) . . ?
C15 C20 C23 120.89(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 123.72(15) . . ?
N3 C32 C31 119.36(16) . . ?
C33 C32 C31 116.89(15) . . ?
C32 C33 C34 129.28(16) . . ?
C32 C33 H33 115.4 . . ?
C34 C33 H33 115.4 . . ?
N4 C34 C33 123.64(16) . . ?
N4 C34 C35 119.35(16) . . ?
C33 C34 C35 116.99(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.50(16) . . ?
C41 C36 N3 118.61(15) . . ?
C37 C36 N3 120.43(15) . . ?
C38 C37 C36 118.59(16) . . ?
C38 C37 C42 120.23(16) . . ?
C36 C37 C42 121.04(16) . . ?
C39 C38 C37 122.02(16) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 118.00(16) . . ?
C40 C39 C43 120.72(17) . . ?
C38 C39 C43 121.08(17) . . ?
C39 C40 C41 122.04(16) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C36 118.81(16) . . ?
C40 C41 C44 120.15(16) . . ?
C36 C41 C44 120.78(16) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.60(15) . . ?
C50 C45 N4 120.05(15) . . ?
C46 C45 N4 119.05(15) . . ?
C47 C46 C45 118.57(16) . . ?
C47 C46 C51 120.18(16) . . ?
C45 C46 C51 121.17(16) . . ?
C48 C47 C46 122.13(17) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 117.99(17) . . ?
C49 C48 C52 121.05(19) . . ?
C47 C48 C52 120.83(19) . . ?
C48 C49 C50 122.04(17) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C45 118.62(16) . . ?
C49 C50 C53 120.19(16) . . ?
C45 C50 C53 121.10(16) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C62 C63 124.09(14) . . ?
N5 C62 C61 119.54(15) . . ?
C63 C62 C61 116.38(14) . . ?
C64 C63 C62 130.02(15) . . ?
C64 C63 H63 115.0 . . ?
C62 C63 H63 115.0 . . ?
N6 C64 C63 123.98(15) . . ?
N6 C64 C65 119.56(15) . . ?
C63 C64 C65 116.46(14) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C71 C66 C67 120.41(15) . . ?
C71 C66 N5 119.68(14) . . ?
C67 C66 N5 119.74(14) . . ?
C68 C67 C66 118.60(16) . . ?
C68 C67 C72 120.24(16) . . ?
C66 C67 C72 121.10(15) . . ?
C69 C68 C67 122.10(17) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C68 C69 C70 118.20(16) . . ?
C68 C69 C73 120.78(18) . . ?
C70 C69 C73 120.98(18) . . ?
C69 C70 C71 121.81(16) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C70 C71 C66 118.86(15) . . ?
C70 C71 C74 120.25(16) . . ?
C66 C71 C74 120.84(15) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 120.36(15) . . ?
C80 C75 N6 120.19(14) . . ?
C76 C75 N6 119.28(14) . . ?
C77 C76 C75 118.65(15) . . ?
C77 C76 C81 120.45(15) . . ?
C75 C76 C81 120.90(15) . . ?
C76 C77 C78 122.13(16) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 H77 118.9 . . ?
C79 C78 C77 117.90(15) . . ?
C79 C78 C82 121.08(16) . . ?
C77 C78 C82 121.01(16) . . ?
C78 C79 C80 121.98(16) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C75 118.93(15) . . ?
C79 C80 C83 119.98(15) . . ?
C75 C80 C83 121.08(15) . . ?
C76 C81 H81A 109.5 . . ?
C76 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C76 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82A 109.5 . . ?
C78 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C78 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7 C92 C93 124.29(14) . . ?
N7 C92 C91 119.71(15) . . ?
C93 C92 C91 115.99(14) . . ?
C94 C93 C92 130.36(15) . . ?
C94 C93 H93 114.8 . . ?
C92 C93 H93 114.8 . . ?
N8 C94 C93 124.34(15) . . ?
N8 C94 C95 119.38(14) . . ?
C93 C94 C95 116.28(14) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C96 C97 120.57(15) . . ?
C101 C96 N7 119.76(14) . . ?
C97 C96 N7 119.64(15) . . ?
C98 C97 C96 118.28(16) . . ?
C98 C97 C102 120.76(15) . . ?
C96 C97 C102 120.96(15) . . ?
C99 C98 C97 122.31(16) . . ?
C99 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C98 C99 C100 118.23(16) . . ?
C98 C99 C103 120.68(16) . . ?
C100 C99 C103 121.08(17) . . ?
C99 C100 C101 121.60(16) . . ?
C99 C100 H100 119.2 . . ?
C101 C100 H100 119.2 . . ?
C96 C101 C100 118.88(15) . . ?
C96 C101 C104 120.88(15) . . ?
C100 C101 C104 120.23(16) . . ?
C97 C102 H10A 109.5 . . ?
C97 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C97 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C99 C103 H10D 109.5 . . ?
C99 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C99 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C110 C105 C106 120.34(14) . . ?
C110 C105 N8 119.50(14) . . ?
C106 C105 N8 120.11(14) . . ?
C107 C106 C105 118.82(15) . . ?
C107 C106 C111 119.98(15) . . ?
C105 C106 C111 121.20(15) . . ?
C108 C107 C106 122.13(16) . . ?
C108 C107 H107 118.9 . . ?
C106 C107 H107 118.9 . . ?
C109 C108 C107 117.71(15) . . ?
C109 C108 C112 121.47(16) . . ?
C107 C108 C112 120.80(16) . . ?
C108 C109 C110 122.34(16) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 H109 118.8 . . ?
C109 C110 C105 118.63(15) . . ?
C109 C110 C113 120.27(15) . . ?
C105 C110 C113 121.09(15) . . ?
C106 C111 H11A 109.5 . . ?
C106 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C106 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C108 C112 H11D 109.5 . . ?
C108 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C108 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C110 C113 H11G 109.5 . . ?
C110 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N9 C122 C123 124.82(14) . . ?
N9 C122 C121 119.28(14) . . ?
C123 C122 C121 115.89(14) . . ?
C122 C123 C124 130.15(15) . . ?
C122 C123 H123 114.9 . . ?
C124 C123 H123 114.9 . . ?
N10 C124 C123 124.59(14) . . ?
N10 C124 C125 119.18(14) . . ?
C123 C124 C125 116.23(14) . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C127 C126 C131 120.62(15) . . ?
C127 C126 N9 119.96(14) . . ?
C131 C126 N9 119.41(14) . . ?
C128 C127 C126 118.61(16) . . ?
C128 C127 C132 120.01(16) . . ?
C126 C127 C132 121.36(15) . . ?
C129 C128 C127 121.88(17) . . ?
C129 C128 H128 119.1 . . ?
C127 C128 H128 119.1 . . ?
C130 C129 C128 118.27(16) . . ?
C130 C129 C133 121.08(19) . . ?
C128 C129 C133 120.65(19) . . ?
C129 C130 C131 122.10(17) . . ?
C129 C130 H130 119.0 . . ?
C131 C130 H130 119.0 . . ?
C130 C131 C126 118.48(16) . . ?
C130 C131 C134 120.86(16) . . ?
C126 C131 C134 120.64(15) . . ?
C127 C132 H13D 109.5 . . ?
C127 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C127 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C129 C133 H13G 109.5 . . ?
C129 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C129 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C131 C134 H13J 109.5 . . ?
C131 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C131 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C136 C135 C140 120.89(14) . . ?
C136 C135 N10 120.76(14) . . ?
C140 C135 N10 118.30(14) . . ?
C137 C136 C135 118.31(15) . . ?
C137 C136 C141 119.77(15) . . ?
C135 C136 C141 121.92(15) . . ?
C138 C137 C136 122.27(16) . . ?
C138 C137 H137 118.9 . . ?
C136 C137 H137 118.9 . . ?
C137 C138 C139 118.08(15) . . ?
C137 C138 C142 120.26(17) . . ?
C139 C138 C142 121.66(17) . . ?
C138 C139 C140 121.64(16) . . ?
C138 C139 H139 119.2 . . ?
C140 C139 H139 119.2 . . ?
C139 C140 C135 118.79(15) . . ?
C139 C140 C143 121.07(15) . . ?
C135 C140 C143 120.13(15) . . ?
C136 C141 H14D 109.5 . . ?
C136 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C136 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C138 C142 H14G 109.5 . . ?
C138 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C138 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C140 C143 H14J 109.5 . . ?
C140 C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
C140 C143 H14L 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C152 C151 H15A 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C152 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
N11 C152 C153 124.58(15) . . ?
N11 C152 C151 119.21(15) . . ?
C153 C152 C151 116.21(14) . . ?
C152 C153 C154 130.18(15) . . ?
C152 C153 H153 114.9 . . ?
C154 C153 H153 114.9 . . ?
N12 C154 C153 124.49(15) . . ?
N12 C154 C155 119.14(15) . . ?
C153 C154 C155 116.38(14) . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C157 C156 C161 120.89(15) . . ?
C157 C156 N11 119.89(15) . . ?
C161 C156 N11 119.21(15) . . ?
C158 C157 C156 118.44(16) . . ?
C158 C157 C162 120.04(16) . . ?
C156 C157 C162 121.52(16) . . ?
C159 C158 C157 121.97(17) . . ?
C159 C158 H158 119.0 . . ?
C157 C158 H158 119.0 . . ?
C160 C159 C158 118.37(16) . . ?
C160 C159 C163 120.80(18) . . ?
C158 C159 C163 120.78(18) . . ?
C159 C160 C161 121.97(16) . . ?
C159 C160 H160 119.0 . . ?
C161 C160 H160 119.0 . . ?
C160 C161 C156 118.31(16) . . ?
C160 C161 C164 120.83(16) . . ?
C156 C161 C164 120.84(15) . . ?
C157 C162 H16A 109.5 . . ?
C157 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C157 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C159 C163 H16D 109.5 . . ?
C159 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C159 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C170 C165 C166 121.05(15) . . ?
C170 C165 N12 120.23(14) . . ?
C166 C165 N12 118.66(14) . . ?
C167 C166 C165 118.64(16) . . ?
C167 C166 C171 121.03(16) . . ?
C165 C166 C171 120.33(15) . . ?
C168 C167 C166 121.66(16) . . ?
C168 C167 H167 119.2 . . ?
C166 C167 H167 119.2 . . ?
C169 C168 C167 118.35(16) . . ?
C169 C168 C172 120.37(17) . . ?
C167 C168 C172 121.28(17) . . ?
C168 C169 C170 121.97(16) . . ?
C168 C169 H169 119.0 . . ?
C170 C169 H169 119.0 . . ?
C169 C170 C165 118.30(15) . . ?
C169 C170 C173 119.88(15) . . ?
C165 C170 C173 121.81(15) . . ?
C166 C171 H17A 109.5 . . ?
C166 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C166 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C168 C172 H17D 109.5 . . ?
C168 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C168 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C170 C173 H17G 109.5 . . ?
C170 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C170 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C186 C181 C185 118.91(13) . . ?
C186 C181 C182 118.96(13) . . ?
C185 C181 C182 107.84(13) . . ?
C186 C181 Mg1 151.89(11) . . ?
C185 C181 Mg1 73.58(8) . . ?
C182 C181 Mg1 75.25(8) . . ?
C189 C182 C183 120.16(14) . . ?
C189 C182 C181 121.48(13) . . ?
C183 C182 C181 108.35(13) . . ?
C189 C182 Mg1 151.28(11) . . ?
C183 C182 Mg1 73.36(9) . . ?
C181 C182 Mg1 70.12(8) . . ?
C192 C183 C182 120.53(14) . . ?
C192 C183 C184 120.93(14) . . ?
C182 C183 C184 107.89(13) . . ?
C192 C183 Mg1 151.51(10) . . ?
C182 C183 Mg1 72.74(9) . . ?
C184 C183 Mg1 71.16(8) . . ?
C195 C184 C183 119.97(14) . . ?
C195 C184 C185 119.55(13) . . ?
C183 C184 C185 107.94(13) . . ?
C195 C184 Mg1 151.41(11) . . ?
C183 C184 Mg1 74.49(9) . . ?
C185 C184 Mg1 72.39(8) . . ?
C198 C185 C181 121.72(13) . . ?
C198 C185 C184 120.67(13) . . ?
C181 C185 C184 107.84(13) . . ?
C198 C185 Mg1 149.75(11) . . ?
C181 C185 Mg1 71.56(8) . . ?
C184 C185 Mg1 72.78(8) . . ?
C181 C186 C187 118.79(13) . . ?
C181 C186 C200 118.89(13) . . ?
C187 C186 C200 107.69(13) . . ?
C181 C186 Mg2 152.14(11) . . ?
C187 C186 Mg2 74.12(8) . . ?
C200 C186 Mg2 74.82(8) . . ?
C188 C187 C186 121.74(13) . . ?
C188 C187 C201 120.73(14) . . ?
C186 C187 C201 108.00(13) . . ?
C188 C187 Mg2 149.81(11) . . ?
C186 C187 Mg2 71.24(8) . . ?
C201 C187 Mg2 72.77(8) . . ?
C187 C188 C204 119.43(13) . . ?
C187 C188 C189 119.47(13) . . ?
C204 C188 C189 108.35(13) . . ?
C182 C189 C190 119.32(13) . . ?
C182 C189 C188 119.41(13) . . ?
C190 C189 C188 108.05(13) . . ?
C191 C190 C189 120.58(14) . . ?
C191 C190 C205 120.35(14) . . ?
C189 C190 C205 107.45(13) . . ?
C190 C191 C208 120.56(14) . . ?
C190 C191 C192 120.19(14) . . ?
C208 C191 C192 107.96(13) . . ?
C183 C192 C193 119.33(14) . . ?
C183 C192 C191 119.17(13) . . ?
C193 C192 C191 107.80(13) . . ?
C192 C193 C194 120.03(14) . . ?
C192 C193 C209 108.41(13) . . ?
C194 C193 C209 120.44(14) . . ?
C193 C194 C195 120.74(13) . . ?
C193 C194 C212 119.39(14) . . ?
C195 C194 C212 107.06(13) . . ?
C193 C194 Mg6 106.45(10) . . ?
C195 C194 Mg6 124.23(10) . . ?
C212 C194 Mg6 68.60(8) . . ?
C184 C195 C196 119.55(13) . . ?
C184 C195 C194 118.92(13) . . ?
C196 C195 C194 109.05(13) . . ?
C197 C196 C213 120.32(13) . . ?
C197 C196 C195 120.77(14) . . ?
C213 C196 C195 107.74(13) . . ?
C196 C197 C216 119.97(14) . . ?
C196 C197 C198 119.95(13) . . ?
C216 C197 C198 107.75(13) . . ?
C185 C198 C197 119.48(13) . . ?
C185 C198 C199 119.52(13) . . ?
C197 C198 C199 108.14(13) . . ?
C200 C199 C217 119.12(13) . . ?
C200 C199 C198 119.52(13) . . ?
C217 C199 C198 108.27(13) . . ?
C199 C200 C220 120.19(14) . . ?
C199 C200 C186 121.31(13) . . ?
C220 C200 C186 108.12(13) . . ?
C199 C200 Mg2 151.20(11) . . ?
C220 C200 Mg2 73.50(8) . . ?
C186 C200 Mg2 70.46(8) . . ?
C202 C201 C220 120.15(14) . . ?
C202 C201 C187 119.54(13) . . ?
C220 C201 C187 107.98(13) . . ?
C202 C201 Mg2 151.17(11) . . ?
C220 C201 Mg2 74.09(9) . . ?
C187 C201 Mg2 72.76(8) . . ?
C201 C202 C203 119.64(13) . . ?
C201 C202 C222 119.00(13) . . ?
C203 C202 C222 109.00(13) . . ?
C224 C203 C204 120.38(13) . . ?
C224 C203 C202 107.89(13) . . ?
C204 C203 C202 120.62(14) . . ?
C203 C204 C188 119.99(13) . . ?
C203 C204 C205 120.06(14) . . ?
C188 C204 C205 107.65(13) . . ?
C206 C205 C204 119.46(14) . . ?
C206 C205 C190 119.02(14) . . ?
C204 C205 C190 108.49(13) . . ?
C205 C206 C207 120.89(14) . . ?
C205 C206 C225 120.70(14) . . ?
C207 C206 C225 107.87(13) . . ?
C205 C206 Mg4 150.62(11) . . ?
C207 C206 Mg4 72.51(9) . . ?
C225 C206 Mg4 72.15(8) . . ?
C208 C207 C206 119.85(14) . . ?
C208 C207 C227 120.29(13) . . ?
C206 C207 C227 108.02(13) . . ?
C208 C207 Mg4 151.23(10) . . ?
C206 C207 Mg4 73.02(9) . . ?
C227 C207 Mg4 73.09(9) . . ?
C207 C208 C209 119.06(13) . . ?
C207 C208 C191 119.30(14) . . ?
C209 C208 C191 108.18(13) . . ?
C210 C209 C208 120.46(14) . . ?
C210 C209 C193 120.09(14) . . ?
C208 C209 C193 107.63(13) . . ?
C209 C210 C228 121.01(14) . . ?
C209 C210 C211 120.42(14) . . ?
C228 C210 C211 107.62(13) . . ?
C230 C211 C212 120.49(13) . . ?
C230 C211 C210 108.47(13) . . ?
C212 C211 C210 120.33(14) . . ?
C211 C212 C213 120.25(13) . . ?
C211 C212 C194 119.32(13) . . ?
C213 C212 C194 107.01(13) . . ?
C211 C212 Mg6 104.38(10) . . ?
C213 C212 Mg6 123.77(10) . . ?
C194 C212 Mg6 74.27(8) . . ?
C214 C213 C196 120.12(14) . . ?
C214 C213 C212 119.09(14) . . ?
C196 C213 C212 109.13(13) . . ?
C213 C214 C231 119.99(13) . . ?
C213 C214 C215 119.23(14) . . ?
C231 C214 C215 107.98(13) . . ?
C213 C214 Mg3 152.16(11) . . ?
C231 C214 Mg3 73.35(8) . . ?
C215 C214 Mg3 73.15(8) . . ?
C216 C215 C233 120.74(13) . . ?
C216 C215 C214 120.66(13) . . ?
C233 C215 C214 108.05(13) . . ?
C216 C215 Mg3 150.84(11) . . ?
C233 C215 Mg3 72.30(9) . . ?
C214 C215 Mg3 72.28(9) . . ?
C215 C216 C197 119.68(13) . . ?
C215 C216 C217 119.02(13) . . ?
C197 C216 C217 108.52(13) . . ?
C218 C217 C199 120.79(13) . . ?
C218 C217 C216 120.28(14) . . ?
C199 C217 C216 107.32(13) . . ?
C217 C218 C234 120.67(14) . . ?
C217 C218 C219 120.23(14) . . ?
C234 C218 C219 107.71(13) . . ?
C220 C219 C221 119.37(13) . . ?
C220 C219 C218 119.03(13) . . ?
C221 C219 C218 108.11(13) . . ?
C219 C220 C200 120.59(13) . . ?
C219 C220 C201 120.73(14) . . ?
C200 C220 C201 108.07(13) . . ?
C219 C220 Mg2 151.16(10) . . ?
C200 C220 Mg2 72.62(8) . . ?
C201 C220 Mg2 71.72(8) . . ?
C219 C221 C222 120.17(14) . . ?
C219 C221 C235 108.20(13) . . ?
C222 C221 C235 120.42(13) . . ?
C221 C222 C202 120.51(13) . . ?
C221 C222 C223 119.36(13) . . ?
C202 C222 C223 107.03(13) . . ?
C221 C222 Mg5 110.85(10) . . ?
C202 C222 Mg5 119.91(10) . . ?
C223 C222 Mg5 68.43(8) . . ?
C237 C223 C224 120.02(13) . . ?
C237 C223 C222 119.22(13) . . ?
C224 C223 C222 106.91(13) . . ?
C237 C223 Mg5 108.85(10) . . ?
C224 C223 Mg5 119.25(10) . . ?
C222 C223 Mg5 74.52(8) . . ?
C225 C224 C203 120.03(14) . . ?
C225 C224 C223 119.37(14) . . ?
C203 C224 C223 109.17(13) . . ?
C224 C225 C226 119.83(13) . . ?
C224 C225 C206 119.35(14) . . ?
C226 C225 C206 107.91(13) . . ?
C224 C225 Mg4 152.03(11) . . ?
C226 C225 Mg4 73.60(8) . . ?
C206 C225 Mg4 73.15(8) . . ?
C238 C226 C227 120.47(13) . . ?
C238 C226 C225 120.81(13) . . ?
C227 C226 C225 107.90(13) . . ?
C238 C226 Mg4 151.30(11) . . ?
C227 C226 Mg4 72.58(8) . . ?
C225 C226 Mg4 71.82(8) . . ?
C228 C227 C226 119.84(13) . . ?
C228 C227 C207 120.34(14) . . ?
C226 C227 C207 108.27(13) . . ?
C228 C227 Mg4 151.52(11) . . ?
C226 C227 Mg4 73.16(8) . . ?
C207 C227 Mg4 72.38(8) . . ?
C227 C228 C210 118.80(13) . . ?
C227 C228 C229 119.58(13) . . ?
C210 C228 C229 108.18(13) . . ?
C239 C229 C230 120.29(13) . . ?
C239 C229 C228 120.39(14) . . ?
C230 C229 C228 107.72(13) . . ?
C231 C230 C211 119.25(14) . . ?
C231 C230 C229 119.35(13) . . ?
C211 C230 C229 107.98(13) . . ?
C230 C231 C232 120.37(14) . . ?
C230 C231 C214 120.81(13) . . ?
C232 C231 C214 107.88(13) . . ?
C230 C231 Mg3 151.19(11) . . ?
C232 C231 Mg3 72.47(8) . . ?
C214 C231 Mg3 72.20(8) . . ?
C240 C232 C231 120.02(13) . . ?
C240 C232 C233 120.44(13) . . ?
C231 C232 C233 108.15(13) . . ?
C240 C232 Mg3 151.16(11) . . ?
C231 C232 Mg3 73.23(8) . . ?
C233 C232 Mg3 72.37(8) . . ?
C234 C233 C215 120.13(14) . . ?
C234 C233 C232 119.99(13) . . ?
C215 C233 C232 107.91(13) . . ?
C234 C233 Mg3 151.10(11) . . ?
C215 C233 Mg3 73.39(9) . . ?
C232 C233 Mg3 72.97(8) . . ?
C233 C234 C235 119.08(13) . . ?
C233 C234 C218 119.14(13) . . ?
C235 C234 C218 108.34(13) . . ?
C236 C235 C234 120.52(14) . . ?
C236 C235 C221 120.17(13) . . ?
C234 C235 C221 107.60(13) . . ?
C235 C236 C240 121.04(14) . . ?
C235 C236 C237 120.43(14) . . ?
C240 C236 C237 107.57(13) . . ?
C238 C237 C223 120.65(13) . . ?
C238 C237 C236 108.38(13) . . ?
C223 C237 C236 120.38(13) . . ?
C226 C238 C237 119.18(14) . . ?
C226 C238 C239 119.46(13) . . ?
C237 C238 C239 108.02(13) . . ?
C229 C239 C238 120.25(13) . . ?
C229 C239 C240 120.37(14) . . ?
C238 C239 C240 107.68(13) . . ?
C232 C240 C236 118.90(13) . . ?
C232 C240 C239 119.58(13) . . ?
C236 C240 C239 108.33(13) . . ?
C242 C241 C246 117.6(3) . . ?
C242 C241 H241 121.2 . . ?
C246 C241 H241 121.2 . . ?
C243 C242 C241 121.0(4) . . ?
C243 C242 H242 119.5 . . ?
C241 C242 H242 119.5 . . ?
C244 C243 C242 120.3(4) . . ?
C244 C243 H243 119.8 . . ?
C242 C243 H243 119.8 . . ?
C243 C244 C245 121.7(4) . . ?
C243 C244 H244 119.1 . . ?
C245 C244 H244 119.1 . . ?
C244 C245 C246 121.0(3) . . ?
C244 C245 H245 119.5 . . ?
C246 C245 H245 119.5 . . ?
C245 C246 C241 118.4(4) . . ?
C245 C246 H246 120.8 . . ?
C241 C246 H246 120.8 . . ?
C256 C251 C252 119.5(2) . . ?
C256 C251 H251 120.3 . . ?
C252 C251 H251 120.3 . . ?
C253 C252 C251 120.1(2) . . ?
C253 C252 H252 119.9 . . ?
C251 C252 H252 119.9 . . ?
C254 C253 C252 120.0(2) . . ?
C254 C253 H253 120.0 . . ?
C252 C253 H253 120.0 . . ?
C255 C254 C253 119.9(2) . . ?
C255 C254 H254 120.0 . . ?
C253 C254 H254 120.0 . . ?
C254 C255 C256 120.2(2) . . ?
C254 C255 H255 119.9 . . ?
C256 C255 H255 119.9 . . ?
C255 C256 C251 120.3(2) . . ?
C255 C256 H256 119.9 . . ?
C251 C256 H256 119.9 . . ?
C266 C261 C262 120.0(2) . . ?
C266 C261 H261 120.0 . . ?
C262 C261 H261 120.0 . . ?
C261 C262 C263 118.8(2) . . ?
C261 C262 H262 120.6 . . ?
C263 C262 H262 120.6 . . ?
C264 C263 C262 119.3(2) . . ?
C264 C263 H263 120.3 . . ?
C262 C263 H263 120.3 . . ?
C265 C264 C263 120.5(3) . . ?
C265 C264 H264 119.8 . . ?
C263 C264 H264 119.8 . . ?
C264 C265 C266 121.0(2) . . ?
C264 C265 H265 119.5 . . ?
C266 C265 H265 119.5 . . ?
C261 C266 C265 120.3(2) . . ?
C261 C266 H266 119.8 . . ?
C265 C266 H266 119.8 . . ?
C276 C271 C272 119.9(2) . . ?
C276 C271 H271 120.1 . . ?
C272 C271 H271 120.1 . . ?
C273 C272 C271 120.2(2) . . ?
C273 C272 H272 119.9 . . ?
C271 C272 H272 119.9 . . ?
C274 C273 C272 119.5(2) . . ?
C274 C273 H273 120.2 . . ?
C272 C273 H273 120.2 . . ?
C273 C274 C275 120.3(2) . . ?
C273 C274 H274 119.8 . . ?
C275 C274 H274 119.8 . . ?
C276 C275 C274 120.2(2) . . ?
C276 C275 H275 119.9 . . ?
C274 C275 H275 119.9 . . ?
C275 C276 C271 119.9(2) . . ?
C275 C276 H276 120.1 . . ?
C271 C276 H276 120.1 . . ?
C286 C281 C282 120.0(3) . . ?
C286 C281 H281 120.0 . . ?
C282 C281 H281 120.0 . . ?
C281 C282 C283 120.4(3) . . ?
C281 C282 H282 119.8 . . ?
C283 C282 H282 119.8 . . ?
C282 C283 C284 119.5(4) . . ?
C282 C283 H283 120.3 . . ?
C284 C283 H283 120.3 . . ?
C285 C284 C283 118.9(3) . . ?
C285 C284 H284 120.6 . . ?
C283 C284 H284 120.6 . . ?
C286 C285 C284 121.5(3) . . ?
C286 C285 H285 119.2 . . ?
C284 C285 H285 119.2 . . ?
C285 C286 C281 119.8(3) . . ?
C285 C286 H286 120.1 . . ?
C281 C286 H286 120.1 . . ?
C292 C291 C296 120.3(3) . . ?
C292 C291 H291 119.9 . . ?
C296 C291 H291 119.9 . . ?
C291 C292 C293 120.2(3) . . ?
C291 C292 H292 119.9 . . ?
C293 C292 H292 119.9 . . ?
C294 C293 C292 119.8(3) . . ?
C294 C293 H293 120.1 . . ?
C292 C293 H293 120.1 . . ?
C295 C294 C293 119.9(3) . . ?
C295 C294 H294 120.0 . . ?
C293 C294 H294 120.0 . . ?
C294 C295 C296 120.4(3) . . ?
C294 C295 H295 119.8 . . ?
C296 C295 H295 119.8 . . ?
C291 C296 C295 119.4(3) . . ?
C291 C296 H296 120.3 . . ?
C295 C296 H296 120.3 . . ?
C302 C301 C306 120.7(4) . . ?
C302 C301 H301 119.7 . . ?
C306 C301 H301 119.7 . . ?
C301 C302 C303 120.7(3) . . ?
C301 C302 H302 119.6 . . ?
C303 C302 H302 119.6 . . ?
C302 C303 C304 121.0(3) . . ?
C302 C303 H303 119.5 . . ?
C304 C303 H303 119.5 . . ?
C305 C304 C303 119.4(4) . . ?
C305 C304 H304 120.3 . . ?
C303 C304 H304 120.3 . . ?
C304 C305 C306 119.5(3) . . ?
C304 C305 H305 120.2 . . ?
C306 C305 H305 120.2 . . ?
C301 C306 C305 118.7(3) . . ?
C301 C306 H306 120.6 . . ?
C305 C306 H306 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 170.58(16) . . . . ?
Mg1 N1 C2 C3 -1.9(2) . . . . ?
C6 N1 C2 C1 -7.2(2) . . . . ?
Mg1 N1 C2 C1 -179.75(12) . . . . ?
N1 C2 C3 C4 -11.3(3) . . . . ?
C1 C2 C3 C4 166.63(19) . . . . ?
C15 N2 C4 C3 -169.87(17) . . . . ?
Mg1 N2 C4 C3 5.3(3) . . . . ?
C15 N2 C4 C5 6.9(3) . . . . ?
Mg1 N2 C4 C5 -178.00(15) . . . . ?
C2 C3 C4 N2 9.4(3) . . . . ?
C2 C3 C4 C5 -167.4(2) . . . . ?
C2 N1 C6 C7 -82.6(2) . . . . ?
Mg1 N1 C6 C7 90.28(17) . . . . ?
C2 N1 C6 C11 102.28(19) . . . . ?
Mg1 N1 C6 C11 -84.80(17) . . . . ?
C11 C6 C7 C8 -3.3(3) . . . . ?
N1 C6 C7 C8 -178.40(17) . . . . ?
C11 C6 C7 C12 174.90(18) . . . . ?
N1 C6 C7 C12 -0.2(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C12 C7 C8 C9 -177.0(2) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C7 C8 C9 C13 -177.5(2) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C13 C9 C10 C11 177.0(2) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C14 178.79(19) . . . . ?
C7 C6 C11 C10 2.8(3) . . . . ?
N1 C6 C11 C10 177.85(16) . . . . ?
C7 C6 C11 C14 -176.15(17) . . . . ?
N1 C6 C11 C14 -1.1(2) . . . . ?
C4 N2 C15 C20 -92.0(2) . . . . ?
Mg1 N2 C15 C20 92.54(16) . . . . ?
C4 N2 C15 C16 95.4(2) . . . . ?
Mg1 N2 C15 C16 -80.00(16) . . . . ?
C20 C15 C16 C17 1.5(2) . . . . ?
N2 C15 C16 C17 174.12(14) . . . . ?
C20 C15 C16 C21 -173.81(16) . . . . ?
N2 C15 C16 C21 -1.2(2) . . . . ?
C15 C16 C17 C18 -1.7(2) . . . . ?
C21 C16 C17 C18 173.70(16) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 C22 -174.75(17) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C22 C18 C19 C20 175.57(18) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C18 C19 C20 C23 -175.82(17) . . . . ?
C16 C15 C20 C19 -0.8(2) . . . . ?
N2 C15 C20 C19 -173.13(15) . . . . ?
C16 C15 C20 C23 175.11(16) . . . . ?
N2 C15 C20 C23 2.8(2) . . . . ?
C36 N3 C32 C33 -171.27(16) . . . . ?
Mg2 N3 C32 C33 -1.5(2) . . . . ?
C36 N3 C32 C31 6.9(2) . . . . ?
Mg2 N3 C32 C31 176.61(13) . . . . ?
N3 C32 C33 C34 9.7(3) . . . . ?
C31 C32 C33 C34 -168.42(19) . . . . ?
C45 N4 C34 C33 171.33(16) . . . . ?
Mg2 N4 C34 C33 -2.3(2) . . . . ?
C45 N4 C34 C35 -7.0(2) . . . . ?
Mg2 N4 C34 C35 179.31(13) . . . . ?
C32 C33 C34 N4 -7.6(3) . . . . ?
C32 C33 C34 C35 170.80(19) . . . . ?
C32 N3 C36 C41 88.32(19) . . . . ?
Mg2 N3 C36 C41 -82.34(16) . . . . ?
C32 N3 C36 C37 -99.44(19) . . . . ?
Mg2 N3 C36 C37 89.90(16) . . . . ?
C41 C36 C37 C38 0.4(2) . . . . ?
N3 C36 C37 C38 -171.68(14) . . . . ?
C41 C36 C37 C42 176.11(15) . . . . ?
N3 C36 C37 C42 4.0(2) . . . . ?
C36 C37 C38 C39 -0.1(2) . . . . ?
C42 C37 C38 C39 -175.86(16) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C37 C38 C39 C43 173.92(17) . . . . ?
C38 C39 C40 C41 2.1(2) . . . . ?
C43 C39 C40 C41 -172.95(16) . . . . ?
C39 C40 C41 C36 -1.8(2) . . . . ?
C39 C40 C41 C44 172.39(16) . . . . ?
C37 C36 C41 C40 0.5(2) . . . . ?
N3 C36 C41 C40 172.76(14) . . . . ?
C37 C36 C41 C44 -173.64(15) . . . . ?
N3 C36 C41 C44 -1.4(2) . . . . ?
C34 N4 C45 C50 94.90(19) . . . . ?
Mg2 N4 C45 C50 -90.95(16) . . . . ?
C34 N4 C45 C46 -91.36(19) . . . . ?
Mg2 N4 C45 C46 82.79(16) . . . . ?
C50 C45 C46 C47 -0.4(2) . . . . ?
N4 C45 C46 C47 -174.15(15) . . . . ?
C50 C45 C46 C51 176.31(16) . . . . ?
N4 C45 C46 C51 2.6(2) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C51 C46 C47 C48 -177.00(17) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C46 C47 C48 C52 175.49(19) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C52 C48 C49 C50 -174.10(18) . . . . ?
C48 C49 C50 C45 -2.5(2) . . . . ?
C48 C49 C50 C53 174.14(16) . . . . ?
C46 C45 C50 C49 1.7(2) . . . . ?
N4 C45 C50 C49 175.39(14) . . . . ?
C46 C45 C50 C53 -174.84(15) . . . . ?
N4 C45 C50 C53 -1.2(2) . . . . ?
C66 N5 C62 C63 -179.77(15) . . . . ?
Mg3 N5 C62 C63 0.2(2) . . . . ?
C66 N5 C62 C61 -0.3(2) . . . . ?
Mg3 N5 C62 C61 179.73(12) . . . . ?
N5 C62 C63 C64 1.2(3) . . . . ?
C61 C62 C63 C64 -178.28(17) . . . . ?
C75 N6 C64 C63 178.77(15) . . . . ?
Mg3 N6 C64 C63 -1.7(2) . . . . ?
C75 N6 C64 C65 -2.2(2) . . . . ?
Mg3 N6 C64 C65 177.39(12) . . . . ?
C62 C63 C64 N6 -0.4(3) . . . . ?
C62 C63 C64 C65 -179.50(17) . . . . ?
C62 N5 C66 C71 95.46(18) . . . . ?
Mg3 N5 C66 C71 -84.54(16) . . . . ?
C62 N5 C66 C67 -89.28(19) . . . . ?
Mg3 N5 C66 C67 90.73(15) . . . . ?
C71 C66 C67 C68 -1.9(2) . . . . ?
N5 C66 C67 C68 -177.17(14) . . . . ?
C71 C66 C67 C72 175.08(15) . . . . ?
N5 C66 C67 C72 -0.1(2) . . . . ?
C66 C67 C68 C69 0.8(3) . . . . ?
C72 C67 C68 C69 -176.27(17) . . . . ?
C67 C68 C69 C70 0.6(3) . . . . ?
C67 C68 C69 C73 178.15(19) . . . . ?
C68 C69 C70 C71 -0.8(3) . . . . ?
C73 C69 C70 C71 -178.37(18) . . . . ?
C69 C70 C71 C66 -0.3(3) . . . . ?
C69 C70 C71 C74 177.23(16) . . . . ?
C67 C66 C71 C70 1.7(2) . . . . ?
N5 C66 C71 C70 176.95(14) . . . . ?
C67 C66 C71 C74 -175.82(15) . . . . ?
N5 C66 C71 C74 -0.6(2) . . . . ?
C64 N6 C75 C80 -85.24(19) . . . . ?
Mg3 N6 C75 C80 95.17(15) . . . . ?
C64 N6 C75 C76 99.55(18) . . . . ?
Mg3 N6 C75 C76 -80.04(16) . . . . ?
C80 C75 C76 C77 -0.7(2) . . . . ?
N6 C75 C76 C77 174.52(14) . . . . ?
C80 C75 C76 C81 179.65(15) . . . . ?
N6 C75 C76 C81 -5.2(2) . . . . ?
C75 C76 C77 C78 1.4(2) . . . . ?
C81 C76 C77 C78 -178.94(16) . . . . ?
C76 C77 C78 C79 -0.2(3) . . . . ?
C76 C77 C78 C82 -178.92(16) . . . . ?
C77 C78 C79 C80 -1.8(2) . . . . ?
C82 C78 C79 C80 176.94(16) . . . . ?
C78 C79 C80 C75 2.5(2) . . . . ?
C78 C79 C80 C83 -176.17(16) . . . . ?
C76 C75 C80 C79 -1.2(2) . . . . ?
N6 C75 C80 C79 -176.35(14) . . . . ?
C76 C75 C80 C83 177.44(15) . . . . ?
N6 C75 C80 C83 2.3(2) . . . . ?
C96 N7 C92 C93 -178.94(15) . . . . ?
Mg4 N7 C92 C93 0.8(2) . . . . ?
C96 N7 C92 C91 0.8(2) . . . . ?
Mg4 N7 C92 C91 -179.41(12) . . . . ?
N7 C92 C93 C94 0.6(3) . . . . ?
C91 C92 C93 C94 -179.17(17) . . . . ?
C105 N8 C94 C93 -179.53(15) . . . . ?
Mg4 N8 C94 C93 -2.0(2) . . . . ?
C105 N8 C94 C95 -0.3(2) . . . . ?
Mg4 N8 C94 C95 177.17(12) . . . . ?
C92 C93 C94 N8 0.1(3) . . . . ?
C92 C93 C94 C95 -179.13(17) . . . . ?
C92 N7 C96 C101 91.73(18) . . . . ?
Mg4 N7 C96 C101 -88.03(16) . . . . ?
C92 N7 C96 C97 -90.11(18) . . . . ?
Mg4 N7 C96 C97 90.12(16) . . . . ?
C101 C96 C97 C98 -3.4(2) . . . . ?
N7 C96 C97 C98 178.49(14) . . . . ?
C101 C96 C97 C102 176.02(15) . . . . ?
N7 C96 C97 C102 -2.1(2) . . . . ?
C96 C97 C98 C99 0.3(2) . . . . ?
C102 C97 C98 C99 -179.06(16) . . . . ?
C97 C98 C99 C100 2.2(2) . . . . ?
C97 C98 C99 C103 -178.04(16) . . . . ?
C98 C99 C100 C101 -1.8(2) . . . . ?
C103 C99 C100 C101 178.43(16) . . . . ?
C97 C96 C101 C100 3.8(2) . . . . ?
N7 C96 C101 C100 -178.11(14) . . . . ?
C97 C96 C101 C104 -175.16(15) . . . . ?
N7 C96 C101 C104 3.0(2) . . . . ?
C99 C100 C101 C96 -1.1(2) . . . . ?
C99 C100 C101 C104 177.81(16) . . . . ?
C94 N8 C105 C110 93.93(18) . . . . ?
Mg4 N8 C105 C110 -83.65(16) . . . . ?
C94 N8 C105 C106 -88.71(19) . . . . ?
Mg4 N8 C105 C106 93.71(16) . . . . ?
C110 C105 C106 C107 -2.4(2) . . . . ?
N8 C105 C106 C107 -179.71(14) . . . . ?
C110 C105 C106 C111 177.29(16) . . . . ?
N8 C105 C106 C111 0.0(2) . . . . ?
C105 C106 C107 C108 1.9(2) . . . . ?
C111 C106 C107 C108 -177.74(17) . . . . ?
C106 C107 C108 C109 -0.6(2) . . . . ?
C106 C107 C108 C112 177.59(16) . . . . ?
C107 C108 C109 C110 -0.4(2) . . . . ?
C112 C108 C109 C110 -178.52(16) . . . . ?
C108 C109 C110 C105 -0.1(2) . . . . ?
C108 C109 C110 C113 179.29(16) . . . . ?
C106 C105 C110 C109 1.5(2) . . . . ?
N8 C105 C110 C109 178.84(14) . . . . ?
C106 C105 C110 C113 -177.88(15) . . . . ?
N8 C105 C110 C113 -0.5(2) . . . . ?
C126 N9 C122 C123 -176.11(16) . . . . ?
Mg5 N9 C122 C123 7.9(2) . . . . ?
C126 N9 C122 C121 3.3(2) . . . . ?
Mg5 N9 C122 C121 -172.62(13) . . . . ?
N9 C122 C123 C124 1.0(3) . . . . ?
C121 C122 C123 C124 -178.48(18) . . . . ?
C135 N10 C124 C123 177.37(15) . . . . ?
Mg5 N10 C124 C123 -2.9(2) . . . . ?
C135 N10 C124 C125 -3.1(2) . . . . ?
Mg5 N10 C124 C125 176.72(12) . . . . ?
C122 C123 C124 N10 -4.0(3) . . . . ?
C122 C123 C124 C125 176.45(18) . . . . ?
C122 N9 C126 C127 85.23(19) . . . . ?
Mg5 N9 C126 C127 -98.84(15) . . . . ?
C122 N9 C126 C131 -95.82(18) . . . . ?
Mg5 N9 C126 C131 80.11(17) . . . . ?
C131 C126 C127 C128 2.1(2) . . . . ?
N9 C126 C127 C128 -178.93(14) . . . . ?
C131 C126 C127 C132 -178.99(15) . . . . ?
N9 C126 C127 C132 -0.1(2) . . . . ?
C126 C127 C128 C129 -1.5(2) . . . . ?
C132 C127 C128 C129 179.66(16) . . . . ?
C127 C128 C129 C130 -0.4(3) . . . . ?
C127 C128 C129 C133 179.16(17) . . . . ?
C128 C129 C130 C131 1.6(3) . . . . ?
C133 C129 C130 C131 -177.94(16) . . . . ?
C129 C130 C131 C126 -0.9(2) . . . . ?
C129 C130 C131 C134 177.30(16) . . . . ?
C127 C126 C131 C130 -1.0(2) . . . . ?
N9 C126 C131 C130 -179.93(14) . . . . ?
C127 C126 C131 C134 -179.21(15) . . . . ?
N9 C126 C131 C134 1.9(2) . . . . ?
C124 N10 C135 C136 88.65(18) . . . . ?
Mg5 N10 C135 C136 -91.13(16) . . . . ?
C124 N10 C135 C140 -93.89(18) . . . . ?
Mg5 N10 C135 C140 86.34(15) . . . . ?
C140 C135 C136 C137 -0.4(2) . . . . ?
N10 C135 C136 C137 177.03(14) . . . . ?
C140 C135 C136 C141 179.89(15) . . . . ?
N10 C135 C136 C141 -2.7(2) . . . . ?
C135 C136 C137 C138 -0.4(2) . . . . ?
C141 C136 C137 C138 179.37(15) . . . . ?
C136 C137 C138 C139 0.8(2) . . . . ?
C136 C137 C138 C142 -179.63(16) . . . . ?
C137 C138 C139 C140 -0.5(2) . . . . ?
C142 C138 C139 C140 179.93(16) . . . . ?
C138 C139 C140 C135 -0.2(2) . . . . ?
C138 C139 C140 C143 179.74(16) . . . . ?
C136 C135 C140 C139 0.6(2) . . . . ?
N10 C135 C140 C139 -176.82(14) . . . . ?
C136 C135 C140 C143 -179.29(15) . . . . ?
N10 C135 C140 C143 3.2(2) . . . . ?
C156 N11 C152 C153 -178.03(16) . . . . ?
Mg6 N11 C152 C153 5.1(2) . . . . ?
C156 N11 C152 C151 2.0(2) . . . . ?
Mg6 N11 C152 C151 -174.88(12) . . . . ?
N11 C152 C153 C154 1.3(3) . . . . ?
C151 C152 C153 C154 -178.78(17) . . . . ?
C165 N12 C154 C153 178.07(15) . . . . ?
Mg6 N12 C154 C153 -3.9(2) . . . . ?
C165 N12 C154 C155 -2.2(2) . . . . ?
Mg6 N12 C154 C155 175.84(12) . . . . ?
C152 C153 C154 N12 -1.9(3) . . . . ?
C152 C153 C154 C155 178.29(17) . . . . ?
C152 N11 C156 C157 86.19(19) . . . . ?
Mg6 N11 C156 C157 -96.86(16) . . . . ?
C152 N11 C156 C161 -94.57(18) . . . . ?
Mg6 N11 C156 C161 82.38(17) . . . . ?
C161 C156 C157 C158 2.5(2) . . . . ?
N11 C156 C157 C158 -178.31(14) . . . . ?
C161 C156 C157 C162 -178.50(16) . . . . ?
N11 C156 C157 C162 0.7(2) . . . . ?
C156 C157 C158 C159 -1.7(2) . . . . ?
C162 C157 C158 C159 179.26(16) . . . . ?
C157 C158 C159 C160 -0.3(3) . . . . ?
C157 C158 C159 C163 177.28(17) . . . . ?
C158 C159 C160 C161 1.7(3) . . . . ?
C163 C159 C160 C161 -175.94(16) . . . . ?
C159 C160 C161 C156 -0.9(2) . . . . ?
C159 C160 C161 C164 177.43(16) . . . . ?
C157 C156 C161 C160 -1.2(2) . . . . ?
N11 C156 C161 C160 179.57(14) . . . . ?
C157 C156 C161 C164 -179.55(15) . . . . ?
N11 C156 C161 C164 1.2(2) . . . . ?
C154 N12 C165 C170 86.56(18) . . . . ?
Mg6 N12 C165 C170 -91.45(16) . . . . ?
C154 N12 C165 C166 -96.13(18) . . . . ?
Mg6 N12 C165 C166 85.86(16) . . . . ?
C170 C165 C166 C167 -1.4(2) . . . . ?
N12 C165 C166 C167 -178.69(14) . . . . ?
C170 C165 C166 C171 178.17(16) . . . . ?
N12 C165 C166 C171 0.9(2) . . . . ?
C165 C166 C167 C168 0.5(2) . . . . ?
C171 C166 C167 C168 -179.10(17) . . . . ?
C166 C167 C168 C169 0.3(3) . . . . ?
C166 C167 C168 C172 -179.26(17) . . . . ?
C167 C168 C169 C170 -0.2(2) . . . . ?
C172 C168 C169 C170 179.39(16) . . . . ?
C168 C169 C170 C165 -0.7(2) . . . . ?
C168 C169 C170 C173 178.24(15) . . . . ?
C166 C165 C170 C169 1.5(2) . . . . ?
N12 C165 C170 C169 178.77(14) . . . . ?
C166 C165 C170 C173 -177.42(15) . . . . ?
N12 C165 C170 C173 -0.2(2) . . . . ?
C186 C181 C182 C189 3.0(2) . . . . ?
C185 C181 C182 C189 142.36(14) . . . . ?
Mg1 C181 C182 C189 -150.70(14) . . . . ?
C186 C181 C182 C183 -142.43(14) . . . . ?
C185 C181 C182 C183 -3.09(16) . . . . ?
Mg1 C181 C182 C183 63.84(10) . . . . ?
C186 C181 C182 Mg1 153.73(14) . . . . ?
C185 C181 C182 Mg1 -66.93(10) . . . . ?
C189 C182 C183 C192 0.0(2) . . . . ?
C181 C182 C183 C192 145.96(14) . . . . ?
Mg1 C182 C183 C192 -152.28(14) . . . . ?
C189 C182 C183 C184 -144.86(14) . . . . ?
C181 C182 C183 C184 1.13(16) . . . . ?
Mg1 C182 C183 C184 62.89(10) . . . . ?
C189 C182 C183 Mg1 152.25(14) . . . . ?
C181 C182 C183 Mg1 -61.76(10) . . . . ?
C192 C183 C184 C195 -1.7(2) . . . . ?
C182 C183 C184 C195 142.98(14) . . . . ?
Mg1 C183 C184 C195 -153.11(14) . . . . ?
C192 C183 C184 C185 -143.41(14) . . . . ?
C182 C183 C184 C185 1.25(16) . . . . ?
Mg1 C183 C184 C185 65.17(10) . . . . ?
C192 C183 C184 Mg1 151.42(13) . . . . ?
C182 C183 C184 Mg1 -63.92(10) . . . . ?
C186 C181 C185 C198 -2.8(2) . . . . ?
C182 C181 C185 C198 -142.13(14) . . . . ?
Mg1 C181 C185 C198 149.82(14) . . . . ?
C186 C181 C185 C184 143.21(13) . . . . ?
C182 C181 C185 C184 3.85(16) . . . . ?
Mg1 C181 C185 C184 -64.21(10) . . . . ?
C186 C181 C185 Mg1 -152.58(13) . . . . ?
C182 C181 C185 Mg1 68.06(10) . . . . ?
C195 C184 C185 C198 1.3(2) . . . . ?
C183 C184 C185 C198 143.24(14) . . . . ?
Mg1 C184 C185 C198 -150.19(14) . . . . ?
C195 C184 C185 C181 -145.07(14) . . . . ?
C183 C184 C185 C181 -3.16(16) . . . . ?
Mg1 C184 C185 C181 63.41(10) . . . . ?
C195 C184 C185 Mg1 151.52(14) . . . . ?
C183 C184 C185 Mg1 -66.57(10) . . . . ?
C185 C181 C186 C187 -134.50(15) . . . . ?
C182 C181 C186 C187 0.4(2) . . . . ?
Mg1 C181 C186 C187 115.1(2) . . . . ?
C185 C181 C186 C200 -0.1(2) . . . . ?
C182 C181 C186 C200 134.74(15) . . . . ?
Mg1 C181 C186 C200 -110.5(2) . . . . ?
C185 C181 C186 Mg2 113.7(2) . . . . ?
C182 C181 C186 Mg2 -111.4(2) . . . . ?
Mg1 C181 C186 Mg2 3.3(4) . . . . ?
C181 C186 C187 C188 -3.5(2) . . . . ?
C200 C186 C187 C188 -142.43(14) . . . . ?
Mg2 C186 C187 C188 149.68(14) . . . . ?
C181 C186 C187 C201 142.88(13) . . . . ?
C200 C186 C187 C201 3.95(16) . . . . ?
Mg2 C186 C187 C201 -63.94(10) . . . . ?
C181 C186 C187 Mg2 -153.19(13) . . . . ?
C200 C186 C187 Mg2 67.89(10) . . . . ?
C186 C187 C188 C204 140.43(15) . . . . ?
C201 C187 C188 C204 -1.8(2) . . . . ?
Mg2 C187 C188 C204 -111.4(2) . . . . ?
C186 C187 C188 C189 3.2(2) . . . . ?
C201 C187 C188 C189 -139.00(15) . . . . ?
Mg2 C187 C188 C189 111.3(2) . . . . ?
C183 C182 C189 C190 1.7(2) . . . . ?
C181 C182 C189 C190 -139.78(15) . . . . ?
Mg1 C182 C189 C190 113.5(2) . . . . ?
C183 C182 C189 C188 138.16(14) . . . . ?
C181 C182 C189 C188 -3.3(2) . . . . ?
Mg1 C182 C189 C188 -110.1(2) . . . . ?
C187 C188 C189 C182 0.2(2) . . . . ?
C204 C188 C189 C182 -141.22(14) . . . . ?
C187 C188 C189 C190 141.03(14) . . . . ?
C204 C188 C189 C190 -0.42(16) . . . . ?
C182 C189 C190 C191 -1.5(2) . . . . ?
C188 C189 C190 C191 -142.38(14) . . . . ?
C182 C189 C190 C205 141.69(14) . . . . ?
C188 C189 C190 C205 0.85(16) . . . . ?
C189 C190 C191 C208 138.91(15) . . . . ?
C205 C190 C191 C208 0.4(2) . . . . ?
C189 C190 C191 C192 -0.4(2) . . . . ?
C205 C190 C191 C192 -138.91(14) . . . . ?
C182 C183 C192 C193 -137.50(14) . . . . ?
C184 C183 C192 C193 2.8(2) . . . . ?
Mg1 C183 C192 C193 111.1(2) . . . . ?
C182 C183 C192 C191 -1.8(2) . . . . ?
C184 C183 C192 C191 138.43(14) . . . . ?
Mg1 C183 C192 C191 -113.2(2) . . . . ?
C190 C191 C192 C183 2.0(2) . . . . ?
C208 C191 C192 C183 -141.75(14) . . . . ?
C190 C191 C192 C193 142.25(14) . . . . ?
C208 C191 C192 C193 -1.54(16) . . . . ?
C183 C192 C193 C194 -3.2(2) . . . . ?
C191 C192 C193 C194 -143.29(14) . . . . ?
C183 C192 C193 C209 140.85(14) . . . . ?
C191 C192 C193 C209 0.71(16) . . . . ?
C192 C193 C194 C195 2.5(2) . . . . ?
C209 C193 C194 C195 -137.23(15) . . . . ?
C192 C193 C194 C212 139.08(14) . . . . ?
C209 C193 C194 C212 -0.6(2) . . . . ?
C192 C193 C194 Mg6 -146.61(11) . . . . ?
C209 C193 C194 Mg6 73.69(14) . . . . ?
C183 C184 C195 C196 -136.96(15) . . . . ?
C185 C184 C195 C196 0.4(2) . . . . ?
Mg1 C184 C195 C196 108.6(2) . . . . ?
C183 C184 C195 C194 0.9(2) . . . . ?
C185 C184 C195 C194 138.29(14) . . . . ?
Mg1 C184 C195 C194 -113.5(2) . . . . ?
C193 C194 C195 C184 -1.4(2) . . . . ?
C212 C194 C195 C184 -142.58(13) . . . . ?
Mg6 C194 C195 C184 142.06(12) . . . . ?
C193 C194 C195 C196 140.55(14) . . . . ?
C212 C194 C195 C196 -0.68(16) . . . . ?
Mg6 C194 C195 C196 -76.04(15) . . . . ?
C184 C195 C196 C197 -1.5(2) . . . . ?
C194 C195 C196 C197 -143.15(14) . . . . ?
C184 C195 C196 C213 142.32(14) . . . . ?
C194 C195 C196 C213 0.69(16) . . . . ?
C213 C196 C197 C216 -0.8(2) . . . . ?
C195 C196 C197 C216 138.55(15) . . . . ?
C213 C196 C197 C198 -138.43(15) . . . . ?
C195 C196 C197 C198 0.9(2) . . . . ?
C181 C185 C198 C197 139.83(15) . . . . ?
C184 C185 C198 C197 -1.9(2) . . . . ?
Mg1 C185 C198 C197 -111.4(2) . . . . ?
C181 C185 C198 C199 2.9(2) . . . . ?
C184 C185 C198 C199 -138.87(15) . . . . ?
Mg1 C185 C198 C199 111.6(2) . . . . ?
C196 C197 C198 C185 0.8(2) . . . . ?
C216 C197 C198 C185 -141.40(14) . . . . ?
C196 C197 C198 C199 142.10(14) . . . . ?
C216 C197 C198 C199 -0.07(16) . . . . ?
C185 C198 C199 C200 0.0(2) . . . . ?
C197 C198 C199 C200 -141.32(14) . . . . ?
C185 C198 C199 C217 140.88(14) . . . . ?
C197 C198 C199 C217 -0.43(16) . . . . ?
C217 C199 C200 C220 1.2(2) . . . . ?
C198 C199 C200 C220 137.91(14) . . . . ?
C217 C199 C200 C186 -139.61(14) . . . . ?
C198 C199 C200 C186 -2.9(2) . . . . ?
C217 C199 C200 Mg2 113.3(2) . . . . ?
C198 C199 C200 Mg2 -110.0(2) . . . . ?
C181 C186 C200 C199 3.0(2) . . . . ?
C187 C186 C200 C199 141.84(14) . . . . ?
Mg2 C186 C200 C199 -150.75(14) . . . . ?
C181 C186 C200 C220 -141.96(13) . . . . ?
C187 C186 C200 C220 -3.09(16) . . . . ?
Mg2 C186 C200 C220 64.33(10) . . . . ?
C181 C186 C200 Mg2 153.71(14) . . . . ?
C187 C186 C200 Mg2 -67.42(10) . . . . ?
C188 C187 C201 C202 1.2(2) . . . . ?
C186 C187 C201 C202 -145.60(14) . . . . ?
Mg2 C187 C201 C202 151.46(13) . . . . ?
C188 C187 C201 C220 143.45(14) . . . . ?
C186 C187 C201 C220 -3.33(16) . . . . ?
Mg2 C187 C201 C220 -66.27(10) . . . . ?
C188 C187 C201 Mg2 -150.27(14) . . . . ?
C186 C187 C201 Mg2 62.94(10) . . . . ?
C220 C201 C202 C203 -137.07(15) . . . . ?
C187 C201 C202 C203 0.6(2) . . . . ?
Mg2 C201 C202 C203 109.5(2) . . . . ?
C220 C201 C202 C222 1.0(2) . . . . ?
C187 C201 C202 C222 138.66(14) . . . . ?
Mg2 C201 C202 C222 -112.5(2) . . . . ?
C201 C202 C203 C224 142.15(14) . . . . ?
C222 C202 C203 C224 0.35(16) . . . . ?
C201 C202 C203 C204 -1.8(2) . . . . ?
C222 C202 C203 C204 -143.61(14) . . . . ?
C224 C203 C204 C188 -138.33(15) . . . . ?
C202 C203 C204 C188 1.2(2) . . . . ?
C224 C203 C204 C205 -0.7(2) . . . . ?
C202 C203 C204 C205 138.81(15) . . . . ?
C187 C188 C204 C203 0.6(2) . . . . ?
C189 C188 C204 C203 142.06(14) . . . . ?
C187 C188 C204 C205 -141.64(14) . . . . ?
C189 C188 C204 C205 -0.18(16) . . . . ?
C203 C204 C205 C206 -0.6(2) . . . . ?
C188 C204 C205 C206 141.63(14) . . . . ?
C203 C204 C205 C190 -141.50(14) . . . . ?
C188 C204 C205 C190 0.71(16) . . . . ?
C191 C190 C205 C206 1.2(2) . . . . ?
C189 C190 C205 C206 -142.08(13) . . . . ?
C191 C190 C205 C204 142.36(14) . . . . ?
C189 C190 C205 C204 -0.96(16) . . . . ?
C204 C205 C206 C207 -138.61(14) . . . . ?
C190 C205 C206 C207 -1.7(2) . . . . ?
C204 C205 C206 C225 1.8(2) . . . . ?
C190 C205 C206 C225 138.71(14) . . . . ?
C204 C205 C206 Mg4 111.0(2) . . . . ?
C190 C205 C206 Mg4 -112.1(2) . . . . ?
C205 C206 C207 C208 0.7(2) . . . . ?
C225 C206 C207 C208 -144.23(13) . . . . ?
Mg4 C206 C207 C208 151.83(13) . . . . ?
C205 C206 C207 C227 143.61(14) . . . . ?
C225 C206 C207 C227 -1.28(16) . . . . ?
Mg4 C206 C207 C227 -65.22(10) . . . . ?
C205 C206 C207 Mg4 -151.17(14) . . . . ?
C225 C206 C207 Mg4 63.94(10) . . . . ?
C206 C207 C208 C209 137.09(14) . . . . ?
C227 C207 C208 C209 -1.3(2) . . . . ?
Mg4 C207 C208 C209 -112.7(2) . . . . ?
C206 C207 C208 C191 1.0(2) . . . . ?
C227 C207 C208 C191 -137.48(14) . . . . ?
Mg4 C207 C208 C191 111.2(2) . . . . ?
C190 C191 C208 C207 -1.4(2) . . . . ?
C192 C191 C208 C207 142.19(13) . . . . ?
C190 C191 C208 C209 -141.84(14) . . . . ?
C192 C191 C208 C209 1.79(16) . . . . ?
C207 C208 C209 C210 1.0(2) . . . . ?
C191 C208 C209 C210 141.51(14) . . . . ?
C207 C208 C209 C193 -141.85(14) . . . . ?
C191 C208 C209 C193 -1.35(16) . . . . ?
C192 C193 C209 C210 -142.63(14) . . . . ?
C194 C193 C209 C210 1.2(2) . . . . ?
C192 C193 C209 C208 0.39(16) . . . . ?
C194 C193 C209 C208 144.22(13) . . . . ?
C208 C209 C210 C228 0.8(2) . . . . ?
C193 C209 C210 C228 139.09(15) . . . . ?
C208 C209 C210 C211 -138.91(15) . . . . ?
C193 C209 C210 C211 -0.6(2) . . . . ?
C209 C210 C211 C230 144.03(14) . . . . ?
C228 C210 C211 C230 -0.39(16) . . . . ?
C209 C210 C211 C212 -0.6(2) . . . . ?
C228 C210 C211 C212 -145.01(14) . . . . ?
C230 C211 C212 C213 -3.5(2) . . . . ?
C210 C211 C212 C213 136.87(15) . . . . ?
C230 C211 C212 C194 -139.26(14) . . . . ?
C210 C211 C212 C194 1.2(2) . . . . ?
C230 C211 C212 Mg6 140.94(12) . . . . ?
C210 C211 C212 Mg6 -78.65(14) . . . . ?
C193 C194 C212 C211 -0.5(2) . . . . ?
C195 C194 C212 C211 141.31(14) . . . . ?
Mg6 C194 C212 C211 -97.92(13) . . . . ?
C193 C194 C212 C213 -141.45(13) . . . . ?
C195 C194 C212 C213 0.41(16) . . . . ?
Mg6 C194 C212 C213 121.18(11) . . . . ?
C193 C194 C212 Mg6 97.37(13) . . . . ?
C195 C194 C212 Mg6 -120.78(11) . . . . ?
C197 C196 C213 C214 0.8(2) . . . . ?
C195 C196 C213 C214 -143.19(14) . . . . ?
C197 C196 C213 C212 143.60(14) . . . . ?
C195 C196 C213 C212 -0.43(16) . . . . ?
C211 C212 C213 C214 2.8(2) . . . . ?
C194 C212 C213 C214 143.22(14) . . . . ?
Mg6 C212 C213 C214 -134.63(12) . . . . ?
C211 C212 C213 C196 -140.45(14) . . . . ?
C194 C212 C213 C196 0.01(16) . . . . ?
Mg6 C212 C213 C196 82.17(14) . . . . ?
C196 C213 C214 C231 137.35(15) . . . . ?
C212 C213 C214 C231 -1.8(2) . . . . ?
C196 C213 C214 C215 0.4(2) . . . . ?
C212 C213 C214 C215 -138.79(14) . . . . ?
C196 C213 C214 Mg3 -110.0(2) . . . . ?
C212 C213 C214 Mg3 110.8(2) . . . . ?
C213 C214 C215 C216 -1.6(2) . . . . ?
C231 C214 C215 C216 -143.19(14) . . . . ?
Mg3 C214 C215 C216 151.20(14) . . . . ?
C213 C214 C215 C233 143.31(14) . . . . ?
C231 C214 C215 C233 1.70(16) . . . . ?
Mg3 C214 C215 C233 -63.90(10) . . . . ?
C213 C214 C215 Mg3 -152.79(14) . . . . ?
C231 C214 C215 Mg3 65.61(10) . . . . ?
C233 C215 C216 C197 -138.90(14) . . . . ?
C214 C215 C216 C197 1.6(2) . . . . ?
Mg3 C215 C216 C197 111.2(2) . . . . ?
C233 C215 C216 C217 -1.7(2) . . . . ?
C214 C215 C216 C217 138.84(14) . . . . ?
Mg3 C215 C216 C217 -111.5(2) . . . . ?
C196 C197 C216 C215 -0.4(2) . . . . ?
C198 C197 C216 C215 141.77(14) . . . . ?
C196 C197 C216 C217 -141.63(14) . . . . ?
C198 C197 C216 C217 0.53(16) . . . . ?
C200 C199 C217 C218 -1.4(2) . . . . ?
C198 C199 C217 C218 -142.44(14) . . . . ?
C200 C199 C217 C216 141.82(13) . . . . ?
C198 C199 C217 C216 0.75(16) . . . . ?
C215 C216 C217 C218 1.1(2) . . . . ?
C197 C216 C217 C218 142.62(14) . . . . ?
C215 C216 C217 C199 -142.32(13) . . . . ?
C197 C216 C217 C199 -0.79(16) . . . . ?
C199 C217 C218 C234 138.88(14) . . . . ?
C216 C217 C218 C234 0.4(2) . . . . ?
C199 C217 C218 C219 -0.1(2) . . . . ?
C216 C217 C218 C219 -138.65(14) . . . . ?
C217 C218 C219 C220 1.8(2) . . . . ?
C234 C218 C219 C220 -141.90(13) . . . . ?
C217 C218 C219 C221 142.30(14) . . . . ?
C234 C218 C219 C221 -1.39(16) . . . . ?
C221 C219 C220 C200 -138.04(14) . . . . ?
C218 C219 C220 C200 -2.0(2) . . . . ?
C221 C219 C220 C201 2.4(2) . . . . ?
C218 C219 C220 C201 138.46(14) . . . . ?
C221 C219 C220 Mg2 111.2(2) . . . . ?
C218 C219 C220 Mg2 -112.7(2) . . . . ?
C199 C200 C220 C219 0.5(2) . . . . ?
C186 C200 C220 C219 145.85(14) . . . . ?
Mg2 C200 C220 C219 -151.79(13) . . . . ?
C199 C200 C220 C201 -144.35(14) . . . . ?
C186 C200 C220 C201 1.03(16) . . . . ?
Mg2 C200 C220 C201 63.39(10) . . . . ?
C199 C200 C220 Mg2 152.25(13) . . . . ?
C186 C200 C220 Mg2 -62.36(10) . . . . ?
C202 C201 C220 C219 -1.4(2) . . . . ?
C187 C201 C220 C219 -143.35(14) . . . . ?
Mg2 C201 C220 C219 151.26(13) . . . . ?
C202 C201 C220 C200 143.41(14) . . . . ?
C187 C201 C220 C200 1.41(16) . . . . ?
Mg2 C201 C220 C200 -63.98(10) . . . . ?
C202 C201 C220 Mg2 -152.61(13) . . . . ?
C187 C201 C220 Mg2 65.39(10) . . . . ?
C220 C219 C221 C222 -3.1(2) . . . . ?
C218 C219 C221 C222 -143.41(13) . . . . ?
C220 C219 C221 C235 140.81(14) . . . . ?
C218 C219 C221 C235 0.45(16) . . . . ?
C219 C221 C222 C202 2.7(2) . . . . ?
C235 C221 C222 C202 -136.75(15) . . . . ?
C219 C221 C222 C223 138.91(14) . . . . ?
C235 C221 C222 C223 -0.6(2) . . . . ?
C219 C221 C222 Mg5 -144.81(11) . . . . ?
C235 C221 C222 Mg5 75.71(15) . . . . ?
C201 C202 C222 C221 -1.7(2) . . . . ?
C203 C202 C222 C221 140.41(14) . . . . ?
C201 C202 C222 C223 -142.54(13) . . . . ?
C203 C202 C222 C223 -0.46(16) . . . . ?
C201 C202 C222 Mg5 142.97(11) . . . . ?
C203 C202 C222 Mg5 -74.95(14) . . . . ?
C221 C222 C223 C237 -0.7(2) . . . . ?
C202 C222 C223 C237 140.67(14) . . . . ?
Mg5 C222 C223 C237 -103.25(13) . . . . ?
C221 C222 C223 C224 -141.02(13) . . . . ?
C202 C222 C223 C224 0.39(15) . . . . ?
Mg5 C222 C223 C224 116.47(11) . . . . ?
C221 C222 C223 Mg5 102.52(13) . . . . ?
C202 C222 C223 Mg5 -116.08(11) . . . . ?
C204 C203 C224 C225 0.8(2) . . . . ?
C202 C203 C224 C225 -143.31(14) . . . . ?
C204 C203 C224 C223 143.96(14) . . . . ?
C202 C203 C224 C223 -0.11(16) . . . . ?
C237 C223 C224 C225 3.4(2) . . . . ?
C222 C223 C224 C225 143.31(14) . . . . ?
Mg5 C223 C224 C225 -135.29(12) . . . . ?
C237 C223 C224 C203 -140.08(14) . . . . ?
C222 C223 C224 C203 -0.18(16) . . . . ?
Mg5 C223 C224 C203 81.23(14) . . . . ?
C203 C224 C225 C226 137.31(15) . . . . ?
C223 C224 C225 C226 -2.2(2) . . . . ?
C203 C224 C225 C206 0.5(2) . . . . ?
C223 C224 C225 C206 -139.02(14) . . . . ?
C203 C224 C225 Mg4 -110.0(2) . . . . ?
C223 C224 C225 Mg4 110.5(2) . . . . ?
C205 C206 C225 C224 -1.8(2) . . . . ?
C207 C206 C225 C224 143.16(14) . . . . ?
Mg4 C206 C225 C224 -152.67(14) . . . . ?
C205 C206 C225 C226 -143.22(14) . . . . ?
C207 C206 C225 C226 1.75(16) . . . . ?
Mg4 C206 C225 C226 65.93(10) . . . . ?
C205 C206 C225 Mg4 150.86(14) . . . . ?
C207 C206 C225 Mg4 -64.17(10) . . . . ?
C224 C225 C226 C238 1.7(2) . . . . ?
C206 C225 C226 C238 142.84(14) . . . . ?
Mg4 C225 C226 C238 -151.53(14) . . . . ?
C224 C225 C226 C227 -142.74(14) . . . . ?
C206 C225 C226 C227 -1.56(16) . . . . ?
Mg4 C225 C226 C227 64.07(10) . . . . ?
C224 C225 C226 Mg4 153.19(14) . . . . ?
C206 C225 C226 Mg4 -65.63(10) . . . . ?
C238 C226 C227 C228 -0.4(2) . . . . ?
C225 C226 C227 C228 144.16(14) . . . . ?
Mg4 C226 C227 C228 -152.26(14) . . . . ?
C238 C226 C227 C207 -143.77(14) . . . . ?
C225 C226 C227 C207 0.77(16) . . . . ?
Mg4 C226 C227 C207 64.34(10) . . . . ?
C238 C226 C227 Mg4 151.89(14) . . . . ?
C225 C226 C227 Mg4 -63.58(10) . . . . ?
C208 C207 C227 C228 -0.1(2) . . . . ?
C206 C207 C227 C228 -142.85(14) . . . . ?
Mg4 C207 C227 C228 151.98(13) . . . . ?
C208 C207 C227 C226 143.08(14) . . . . ?
C206 C207 C227 C226 0.32(16) . . . . ?
Mg4 C207 C227 C226 -64.85(10) . . . . ?
C208 C207 C227 Mg4 -152.06(14) . . . . ?
C206 C207 C227 Mg4 65.17(10) . . . . ?
C226 C227 C228 C210 -137.15(14) . . . . ?
C207 C227 C228 C210 1.8(2) . . . . ?
Mg4 C227 C228 C210 111.9(2) . . . . ?
C226 C227 C228 C229 -1.0(2) . . . . ?
C207 C227 C228 C229 138.01(15) . . . . ?
Mg4 C227 C228 C229 -111.9(2) . . . . ?
C209 C210 C228 C227 -2.2(2) . . . . ?
C211 C210 C228 C227 141.98(13) . . . . ?
C209 C210 C228 C229 -142.85(14) . . . . ?
C211 C210 C228 C229 1.32(16) . . . . ?
C227 C228 C229 C239 1.2(2) . . . . ?
C210 C228 C229 C239 141.50(14) . . . . ?
C227 C228 C229 C230 -142.05(14) . . . . ?
C210 C228 C229 C230 -1.75(16) . . . . ?
C212 C211 C230 C231 3.3(2) . . . . ?
C210 C211 C230 C231 -141.26(14) . . . . ?
C212 C211 C230 C229 143.87(14) . . . . ?
C210 C211 C230 C229 -0.69(16) . . . . ?
C239 C229 C230 C231 -1.3(2) . . . . ?
C228 C229 C230 C231 142.02(14) . . . . ?
C239 C229 C230 C211 -141.79(14) . . . . ?
C228 C229 C230 C211 1.50(16) . . . . ?
C211 C230 C231 C232 137.48(15) . . . . ?
C229 C230 C231 C232 1.4(2) . . . . ?
C211 C230 C231 C214 -2.3(2) . . . . ?
C229 C230 C231 C214 -138.46(15) . . . . ?
C211 C230 C231 Mg3 -112.6(2) . . . . ?
C229 C230 C231 Mg3 111.3(2) . . . . ?
C213 C214 C231 C230 1.6(2) . . . . ?
C215 C214 C231 C230 142.88(14) . . . . ?
Mg3 C214 C231 C230 -151.64(14) . . . . ?
C213 C214 C231 C232 -142.59(14) . . . . ?
C215 C214 C231 C232 -1.32(16) . . . . ?
Mg3 C214 C231 C232 64.16(10) . . . . ?
C213 C214 C231 Mg3 153.26(14) . . . . ?
C215 C214 C231 Mg3 -65.48(10) . . . . ?
C230 C231 C232 C240 -0.3(2) . . . . ?
C214 C231 C232 C240 144.07(14) . . . . ?
Mg3 C231 C232 C240 -151.95(14) . . . . ?
C230 C231 C232 C233 -143.94(14) . . . . ?
C214 C231 C232 C233 0.44(16) . . . . ?
Mg3 C231 C232 C233 64.42(10) . . . . ?
C230 C231 C232 Mg3 151.63(14) . . . . ?
C214 C231 C232 Mg3 -63.98(10) . . . . ?
C216 C215 C233 C234 0.8(2) . . . . ?
C214 C215 C233 C234 -144.08(14) . . . . ?
Mg3 C215 C233 C234 152.03(13) . . . . ?
C216 C215 C233 C232 143.43(14) . . . . ?
C214 C215 C233 C232 -1.42(16) . . . . ?
Mg3 C215 C233 C232 -65.31(10) . . . . ?
C216 C215 C233 Mg3 -151.25(13) . . . . ?
C214 C215 C233 Mg3 63.89(10) . . . . ?
C240 C232 C233 C234 -0.1(2) . . . . ?
C231 C232 C233 C234 143.33(14) . . . . ?
Mg3 C232 C233 C234 -151.69(14) . . . . ?
C240 C232 C233 C215 -142.84(14) . . . . ?
C231 C232 C233 C215 0.61(16) . . . . ?
Mg3 C232 C233 C215 65.59(10) . . . . ?
C240 C232 C233 Mg3 151.56(14) . . . . ?
C231 C232 C233 Mg3 -64.98(10) . . . . ?
C215 C233 C234 C235 136.92(14) . . . . ?
C232 C233 C234 C235 -1.3(2) . . . . ?
Mg3 C233 C234 C235 -111.5(2) . . . . ?
C215 C233 C234 C218 0.7(2) . . . . ?
C232 C233 C234 C218 -137.52(14) . . . . ?
Mg3 C233 C234 C218 112.2(2) . . . . ?
C217 C218 C234 C233 -1.3(2) . . . . ?
C219 C218 C234 C233 142.24(13) . . . . ?
C217 C218 C234 C235 -141.70(14) . . . . ?
C219 C218 C234 C235 1.80(16) . . . . ?
C233 C234 C235 C236 1.1(2) . . . . ?
C218 C234 C235 C236 141.52(14) . . . . ?
C233 C234 C235 C221 -141.99(14) . . . . ?
C218 C234 C235 C221 -1.52(16) . . . . ?
C219 C221 C235 C236 -142.53(14) . . . . ?
C222 C221 C235 C236 1.2(2) . . . . ?
C219 C221 C235 C234 0.66(16) . . . . ?
C222 C221 C235 C234 144.41(13) . . . . ?
C234 C235 C236 C240 0.6(2) . . . . ?
C221 C235 C236 C240 139.10(14) . . . . ?
C234 C235 C236 C237 -139.02(15) . . . . ?
C221 C235 C236 C237 -0.5(2) . . . . ?
C224 C223 C237 C238 -4.1(2) . . . . ?
C222 C223 C237 C238 -139.14(14) . . . . ?
Mg5 C223 C237 C238 138.46(12) . . . . ?
C224 C223 C237 C236 136.50(15) . . . . ?
C222 C223 C237 C236 1.4(2) . . . . ?
Mg5 C223 C237 C236 -80.99(14) . . . . ?
C235 C236 C237 C238 144.04(14) . . . . ?
C240 C236 C237 C238 -0.36(16) . . . . ?
C235 C236 C237 C223 -0.8(2) . . . . ?
C240 C236 C237 C223 -145.20(14) . . . . ?
C227 C226 C238 C237 137.76(15) . . . . ?
C225 C226 C238 C237 -2.2(2) . . . . ?
Mg4 C226 C238 C237 -111.7(2) . . . . ?
C227 C226 C238 C239 1.5(2) . . . . ?
C225 C226 C238 C239 -138.48(15) . . . . ?
Mg4 C226 C238 C239 112.1(2) . . . . ?
C223 C237 C238 C226 3.5(2) . . . . ?
C236 C237 C238 C226 -141.26(14) . . . . ?
C223 C237 C238 C239 144.16(14) . . . . ?
C236 C237 C238 C239 -0.56(16) . . . . ?
C230 C229 C239 C238 138.64(15) . . . . ?
C228 C229 C239 C238 0.0(2) . . . . ?
C230 C229 C239 C240 0.1(2) . . . . ?
C228 C229 C239 C240 -138.57(15) . . . . ?
C226 C238 C239 C229 -1.3(2) . . . . ?
C237 C238 C239 C229 -141.88(14) . . . . ?
C226 C238 C239 C240 141.84(14) . . . . ?
C237 C238 C239 C240 1.26(16) . . . . ?
C231 C232 C240 C236 -137.42(15) . . . . ?
C233 C232 C240 C236 1.8(2) . . . . ?
Mg3 C232 C240 C236 111.6(2) . . . . ?
C231 C232 C240 C239 -0.8(2) . . . . ?
C233 C232 C240 C239 138.35(15) . . . . ?
Mg3 C232 C240 C239 -111.8(2) . . . . ?
C235 C236 C240 C232 -2.0(2) . . . . ?
C237 C236 C240 C232 142.12(14) . . . . ?
C235 C236 C240 C239 -143.00(14) . . . . ?
C237 C236 C240 C239 1.15(16) . . . . ?
C229 C239 C240 C232 0.9(2) . . . . ?
C238 C239 C240 C232 -142.16(14) . . . . ?
C229 C239 C240 C236 141.60(14) . . . . ?
C238 C239 C240 C236 -1.49(16) . . . . ?
C246 C241 C242 C243 -2.3(6) . . . . ?
C241 C242 C243 C244 1.0(6) . . . . ?
C242 C243 C244 C245 0.8(5) . . . . ?
C243 C244 C245 C246 -1.1(5) . . . . ?
C244 C245 C246 C241 -0.3(5) . . . . ?
C242 C241 C246 C245 2.0(5) . . . . ?
C256 C251 C252 C253 -0.3(3) . . . . ?
C251 C252 C253 C254 0.6(3) . . . . ?
C252 C253 C254 C255 -0.3(3) . . . . ?
C253 C254 C255 C256 -0.3(3) . . . . ?
C254 C255 C256 C251 0.6(3) . . . . ?
C252 C251 C256 C255 -0.3(3) . . . . ?
C266 C261 C262 C263 -0.8(4) . . . . ?
C261 C262 C263 C264 0.9(4) . . . . ?
C262 C263 C264 C265 -0.4(4) . . . . ?
C263 C264 C265 C266 -0.2(4) . . . . ?
C262 C261 C266 C265 0.3(4) . . . . ?
C264 C265 C266 C261 0.3(4) . . . . ?
C276 C271 C272 C273 -0.6(3) . . . . ?
C271 C272 C273 C274 0.5(3) . . . . ?
C272 C273 C274 C275 0.0(4) . . . . ?
C273 C274 C275 C276 -0.3(4) . . . . ?
C274 C275 C276 C271 0.2(4) . . . . ?
C272 C271 C276 C275 0.3(4) . . . . ?
C286 C281 C282 C283 -1.1(6) . . . . ?
C281 C282 C283 C284 0.4(6) . . . . ?
C282 C283 C284 C285 0.5(6) . . . . ?
C283 C284 C285 C286 -0.8(5) . . . . ?
C284 C285 C286 C281 0.1(5) . . . . ?
C282 C281 C286 C285 0.8(5) . . . . ?
C296 C291 C292 C293 0.8(5) . . . . ?
C291 C292 C293 C294 0.4(5) . . . . ?
C292 C293 C294 C295 -0.5(5) . . . . ?
C293 C294 C295 C296 -0.6(5) . . . . ?
C292 C291 C296 C295 -1.9(4) . . . . ?
C294 C295 C296 C291 1.8(4) . . . . ?
C306 C301 C302 C303 0.6(4) . . . . ?
C301 C302 C303 C304 -1.2(5) . . . . ?
C302 C303 C304 C305 1.1(5) . . . . ?
C303 C304 C305 C306 -0.4(5) . . . . ?
C302 C301 C306 C305 0.1(5) . . . . ?
C304 C305 C306 C301 -0.2(5) . . . . ?


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


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    Air-sensitive
