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

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

data_FO7067_3a
_database_code_depnum_ccdc_archive 'CCDC 2000854'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 I2 Mg2 N4 O4'
_chemical_formula_sum            'C52 H88 I2 Mg2 N4 O4'
_chemical_formula_weight         1135.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7508(1)
_cell_length_b                   15.3921(1)
_cell_length_c                   14.5516(1)
_cell_angle_alpha                90
_cell_angle_beta                 99.728(1)
_cell_angle_gamma                90
_cell_volume                     2814.85(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    36332
_cell_measurement_theta_min      3.517
_cell_measurement_theta_max      74.451

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    9.326
_shelx_estimated_absorpt_T_min   0.239
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36332
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.517
_diffrn_reflns_theta_max         74.451
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5684
_reflns_number_gt                5237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.1032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5684
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43760(2) 0.75306(2) 0.40100(2) 0.02893(7) Uani 1 1 d . . . . .
Mg1 Mg 0.37646(5) 0.60843(4) 0.29226(5) 0.01685(14) Uani 1 1 d . . . . .
O1 O 0.30608(13) 0.68860(10) 0.17756(11) 0.0255(3) Uani 1 1 d . . . . .
O2 O 0.49247(12) 0.57539(10) 0.21758(12) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.25141(12) 0.52221(10) 0.29159(12) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.40287(14) 0.50264(11) 0.38732(13) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.15268(15) 0.50378(13) 0.23474(14) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.06348(16) 0.55550(15) 0.24368(15) 0.0235(4) Uani 1 1 d . . . . .
C3 C -0.03235(17) 0.54008(17) 0.18320(17) 0.0308(5) Uani 1 1 d . . . . .
H3A H -0.093029 0.574130 0.188989 0.037 Uiso 1 1 calc R U . . .
C4 C -0.04076(18) 0.47660(18) 0.11538(18) 0.0336(5) Uani 1 1 d . . . . .
H4A H -0.106980 0.466298 0.076036 0.040 Uiso 1 1 calc R U . . .
C5 C 0.04781(18) 0.42806(16) 0.10504(16) 0.0278(5) Uani 1 1 d . . . . .
H5A H 0.042299 0.385394 0.057293 0.033 Uiso 1 1 calc R U . . .
C6 C 0.14536(16) 0.44081(13) 0.16378(15) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.06932(18) 0.62576(17) 0.31733(18) 0.0325(5) Uani 1 1 d . . . . .
H7A H 0.141290 0.622260 0.357062 0.039 Uiso 1 1 calc R U . . .
C8 C -0.0131(3) 0.6131(2) 0.3810(2) 0.0473(7) Uani 1 1 d . . . . .
H8A H -0.004264 0.555433 0.409805 0.071 Uiso 1 1 calc R U . . .
H8B H -0.084771 0.618091 0.344333 0.071 Uiso 1 1 calc R U . . .
H8C H -0.003295 0.657692 0.429804 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0585(3) 0.71585(19) 0.2734(2) 0.0448(7) Uani 1 1 d . . . . .
H9A H 0.117662 0.726068 0.239665 0.067 Uiso 1 1 calc R U . . .
H9B H 0.059828 0.759752 0.322373 0.067 Uiso 1 1 calc R U . . .
H9C H -0.009008 0.719699 0.229928 0.067 Uiso 1 1 calc R U . . .
C10 C 0.24111(17) 0.38695(14) 0.14812(16) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.299041 0.395977 0.202832 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2166(2) 0.28967(15) 0.14052(19) 0.0343(5) Uani 1 1 d . . . . .
H11A H 0.183307 0.271475 0.193384 0.051 Uiso 1 1 calc R U . . .
H11B H 0.282802 0.257188 0.141163 0.051 Uiso 1 1 calc R U . . .
H11C H 0.167916 0.278031 0.082155 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2834(2) 0.41523(18) 0.0603(2) 0.0387(6) Uani 1 1 d . . . . .
H12A H 0.306611 0.475943 0.066823 0.058 Uiso 1 1 calc R U . . .
H12B H 0.226883 0.409468 0.005934 0.058 Uiso 1 1 calc R U . . .
H12C H 0.343754 0.378374 0.051963 0.058 Uiso 1 1 calc R U . . .
C13 C 0.30373(15) 0.47510(12) 0.36346(14) 0.0164(4) Uani 1 1 d . . . . .
C14 C 0.25421(16) 0.40105(13) 0.41494(15) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.2655(2) 0.42537(16) 0.51877(16) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.231940 0.380512 0.551772 0.044 Uiso 1 1 calc R U . . .
H15B H 0.230759 0.481354 0.524837 0.044 Uiso 1 1 calc R U . . .
H15C H 0.341151 0.429712 0.545800 0.044 Uiso 1 1 calc R U . . .
C16 C 0.31084(18) 0.31417(14) 0.40163(17) 0.0273(5) Uani 1 1 d . . . . .
H16A H 0.281445 0.268138 0.436276 0.041 Uiso 1 1 calc R U . . .
H16B H 0.387217 0.320114 0.424965 0.041 Uiso 1 1 calc R U . . .
H16C H 0.299712 0.299225 0.335228 0.041 Uiso 1 1 calc R U . . .
C17 C 0.13482(16) 0.38489(15) 0.38166(17) 0.0265(5) Uani 1 1 d . . . . .
H17A H 0.109613 0.340572 0.421099 0.040 Uiso 1 1 calc R U . . .
H17B H 0.123325 0.364779 0.316833 0.040 Uiso 1 1 calc R U . . .
H17C H 0.095439 0.439024 0.385830 0.040 Uiso 1 1 calc R U . . .
C18 C 0.48399(16) 0.46706(14) 0.46071(15) 0.0228(4) Uani 1 1 d . . . . .
H18A H 0.547502 0.450667 0.433792 0.027 Uiso 1 1 calc R U . . .
H18B H 0.456163 0.413936 0.486481 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2550(2) 0.65109(16) 0.09032(17) 0.0323(5) Uani 1 1 d . . . . .
H19A H 0.214880 0.598159 0.101495 0.039 Uiso 1 1 calc R U . . .
H19B H 0.308362 0.635613 0.050914 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1802(2) 0.7210(2) 0.0437(2) 0.0453(7) Uani 1 1 d . . . . .
H20A H 0.175073 0.718913 -0.024872 0.054 Uiso 1 1 calc R U . . .
H20B H 0.108144 0.713975 0.059524 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2305(3) 0.80529(19) 0.0828(2) 0.0446(7) Uani 1 1 d . . . . .
H21A H 0.256057 0.839432 0.033272 0.053 Uiso 1 1 calc R U . . .
H21B H 0.178632 0.840749 0.109902 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3221(3) 0.77920(17) 0.1568(2) 0.0476(8) Uani 1 1 d . . . . .
H22A H 0.390359 0.786922 0.133958 0.057 Uiso 1 1 calc R U . . .
H22B H 0.323405 0.815200 0.213332 0.057 Uiso 1 1 calc R U . . .
C23 C 0.55836(19) 0.63787(16) 0.17878(19) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.561127 0.693735 0.212826 0.039 Uiso 1 1 calc R U . . .
H23B H 0.530348 0.648554 0.112055 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6669(2) 0.59660(17) 0.1906(2) 0.0389(6) Uani 1 1 d . . . . .
H24A H 0.706644 0.616056 0.141484 0.047 Uiso 1 1 calc R U . . .
H24B H 0.709070 0.610199 0.252524 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6415(3) 0.5018(2) 0.1817(4) 0.0777(15) Uani 1 1 d . . . . .
H25A H 0.633396 0.483374 0.115679 0.093 Uiso 1 1 calc R U . . .
H25B H 0.698908 0.467075 0.218772 0.093 Uiso 1 1 calc R U . . .
C26 C 0.5414(2) 0.49010(16) 0.2169(2) 0.0384(6) Uani 1 1 d . . . . .
H26A H 0.493941 0.449958 0.176071 0.046 Uiso 1 1 calc R U . . .
H26B H 0.555286 0.465522 0.280692 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mg1 2.7661(7) . ?
Mg1 O2 2.0423(17) . ?
Mg1 N1 2.0733(17) . ?
Mg1 N2 2.1263(18) . ?
Mg1 O1 2.1466(16) . ?
Mg1 C13 2.544(2) . ?
O1 C19 1.446(3) . ?
O1 C22 1.449(3) . ?
O2 C23 1.453(3) . ?
O2 C26 1.454(3) . ?
N1 C13 1.352(2) . ?
N1 C1 1.413(2) . ?
N2 C13 1.323(3) . ?
N2 C18 1.462(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.516(3) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C10 1.524(3) . ?
C7 C9 1.523(4) . ?
C7 C8 1.527(4) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.530(3) . ?
C10 C12 1.532(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.555(3) . ?
C14 C17 1.538(3) . ?
C14 C15 1.540(3) . ?
C14 C16 1.547(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C18 1.531(4) 3_666 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.503(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.495(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.464(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 N1 117.62(7) . . ?
O2 Mg1 N2 96.09(7) . . ?
N1 Mg1 N2 63.26(6) . . ?
O2 Mg1 O1 88.55(7) . . ?
N1 Mg1 O1 98.29(7) . . ?
N2 Mg1 O1 161.01(7) . . ?
O2 Mg1 C13 111.25(7) . . ?
N1 Mg1 C13 32.05(6) . . ?
N2 Mg1 C13 31.32(6) . . ?
O1 Mg1 C13 130.34(7) . . ?
O2 Mg1 I1 110.21(5) . . ?
N1 Mg1 I1 131.31(6) . . ?
N2 Mg1 I1 104.23(5) . . ?
O1 Mg1 I1 91.29(5) . . ?
C13 Mg1 I1 120.22(5) . . ?
C19 O1 C22 105.04(17) . . ?
C19 O1 Mg1 121.35(13) . . ?
C22 O1 Mg1 131.35(14) . . ?
C23 O2 C26 108.54(17) . . ?
C23 O2 Mg1 124.08(14) . . ?
C26 O2 Mg1 125.35(14) . . ?
C13 N1 C1 128.26(16) . . ?
C13 N1 Mg1 93.50(12) . . ?
C1 N1 Mg1 137.69(13) . . ?
C13 N2 C18 126.76(18) . . ?
C13 N2 Mg1 92.03(12) . . ?
C18 N2 Mg1 140.98(14) . . ?
C6 C1 C2 120.07(18) . . ?
C6 C1 N1 120.64(18) . . ?
C2 C1 N1 118.98(18) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 119.9(2) . . ?
C1 C2 C7 121.56(18) . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C10 119.0(2) . . ?
C1 C6 C10 121.91(18) . . ?
C2 C7 C9 111.3(2) . . ?
C2 C7 C8 112.4(2) . . ?
C9 C7 C8 110.4(2) . . ?
C2 C7 H7A 107.5 . . ?
C9 C7 H7A 107.5 . . ?
C8 C7 H7A 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 112.58(19) . . ?
C6 C10 C12 111.96(19) . . ?
C11 C10 C12 108.3(2) . . ?
C6 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 110.85(17) . . ?
N2 C13 C14 123.79(17) . . ?
N1 C13 C14 125.31(17) . . ?
N2 C13 Mg1 56.66(10) . . ?
N1 C13 Mg1 54.45(10) . . ?
C14 C13 Mg1 173.28(14) . . ?
C17 C14 C15 105.79(18) . . ?
C17 C14 C16 106.19(17) . . ?
C15 C14 C16 111.38(18) . . ?
C17 C14 C13 115.32(17) . . ?
C15 C14 C13 108.43(16) . . ?
C16 C14 C13 109.70(17) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C18 111.3(2) . 3_666 ?
N2 C18 H18A 109.4 . . ?
C18 C18 H18A 109.4 3_666 . ?
N2 C18 H18B 109.4 . . ?
C18 C18 H18B 109.4 3_666 . ?
H18A C18 H18B 108.0 . . ?
O1 C19 C20 105.3(2) . . ?
O1 C19 H19A 110.7 . . ?
C20 C19 H19A 110.7 . . ?
O1 C19 H19B 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C21 C20 C19 104.2(2) . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 105.6(2) . . ?
C22 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.8 . . ?
O1 C22 C21 106.7(2) . . ?
O1 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
O2 C23 C24 104.89(19) . . ?
O2 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O2 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C25 C24 C23 102.7(2) . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
C25 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
C26 C25 C24 106.2(3) . . ?
C26 C25 H25A 110.5 . . ?
C24 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
O2 C26 C25 106.9(2) . . ?
O2 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?

_refine_diff_density_max         1.721
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_FO7070_5a
_database_code_depnum_ccdc_archive 'CCDC 2000857'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H108 Mg2 N12, C7 H8'
_chemical_formula_sum            'C79 H116 Mg2 N12'
_chemical_formula_weight         1282.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.4990(2)
_cell_length_b                   20.0527(3)
_cell_length_c                   19.9097(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.793(2)
_cell_angle_gamma                90
_cell_volume                     3683.05(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15013
_cell_measurement_theta_min      4.410
_cell_measurement_theta_max      73.559

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15013
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.410
_diffrn_reflns_theta_max         73.559
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             6449
_reflns_number_gt                5953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+1.1914P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6449
_refine_ls_number_parameters     460
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1303
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.48659(4) 0.54515(2) 0.43763(2) 0.01138(13) Uani 1 1 d . . . . .
N1 N 0.58020(11) 0.62196(5) 0.51024(6) 0.0128(2) Uani 1 1 d . . . . .
N2 N 0.66317(11) 0.51535(5) 0.53125(6) 0.0118(2) Uani 1 1 d . . . . .
N3 N 0.77845(12) 0.59976(5) 0.60860(6) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.64578(11) 0.51656(5) 0.38878(6) 0.0132(2) Uani 1 1 d . . . . .
N5 N 0.45980(12) 0.58011(5) 0.33314(6) 0.0137(2) Uani 1 1 d . . . . .
N6 N 0.68387(12) 0.58756(6) 0.29825(6) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.55806(14) 0.69073(6) 0.52409(7) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.62101(15) 0.74025(7) 0.48958(7) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.59725(17) 0.80704(7) 0.50355(8) 0.0234(3) Uani 1 1 d . . . . .
H3A H 0.639736 0.840942 0.481499 0.028 Uiso 1 1 calc R U . . .
C4 C 0.51345(18) 0.82503(7) 0.54868(9) 0.0265(3) Uani 1 1 d . . . . .
H4A H 0.500686 0.870772 0.558131 0.032 Uiso 1 1 calc R U . . .
C5 C 0.44819(16) 0.77623(7) 0.58005(8) 0.0219(3) Uani 1 1 d . . . . .
H5A H 0.389055 0.788916 0.610245 0.026 Uiso 1 1 calc R U . . .
C6 C 0.46795(14) 0.70861(7) 0.56801(7) 0.0164(3) Uani 1 1 d . . . . .
C7 C 0.71139(16) 0.72149(7) 0.43869(7) 0.0191(3) Uani 1 1 d . . . . .
H7A H 0.667640 0.680501 0.413518 0.023 Uiso 1 1 calc R U . . .
C8 C 0.86951(16) 0.70551(8) 0.47419(9) 0.0253(3) Uani 1 1 d . . . . .
H8A H 0.872860 0.666372 0.504010 0.038 Uiso 1 1 calc R U . . .
H8B H 0.913085 0.743746 0.502221 0.038 Uiso 1 1 calc R U . . .
H8C H 0.923619 0.696208 0.439040 0.038 Uiso 1 1 calc R U . . .
C9 C 0.71057(18) 0.77603(8) 0.38475(8) 0.0271(3) Uani 1 1 d . . . . .
H9A H 0.610246 0.787620 0.362134 0.041 Uiso 1 1 calc R U . . .
H9B H 0.760156 0.759749 0.350062 0.041 Uiso 1 1 calc R U . . .
H9C H 0.760801 0.815615 0.407537 0.041 Uiso 1 1 calc R U . . .
C10 C 0.39528(15) 0.65684(7) 0.60417(8) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.408937 0.612191 0.584257 0.023 Uiso 1 1 calc R U . . .
C11 C 0.46443(19) 0.65440(9) 0.68190(9) 0.0326(4) Uani 1 1 d . . . . .
H11A H 0.567023 0.642403 0.689406 0.049 Uiso 1 1 calc R U . . .
H11B H 0.414505 0.620996 0.703711 0.049 Uiso 1 1 calc R U . . .
H11C H 0.456039 0.698245 0.702340 0.049 Uiso 1 1 calc R U . . .
C12 C 0.23192(16) 0.66920(8) 0.59256(8) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.188760 0.674139 0.542951 0.036 Uiso 1 1 calc R U . . .
H12B H 0.215649 0.710008 0.616725 0.036 Uiso 1 1 calc R U . . .
H12C H 0.186950 0.631352 0.610591 0.036 Uiso 1 1 calc R U . . .
C13 C 0.67527(13) 0.58253(6) 0.55091(7) 0.0124(3) Uani 1 1 d . . . . .
C14 C 0.81948(16) 0.66745(7) 0.63678(7) 0.0200(3) Uani 1 1 d . . . . .
H14A H 0.732720 0.695974 0.632507 0.024 Uiso 1 1 calc R U . . .
H14B H 0.886638 0.689121 0.612360 0.024 Uiso 1 1 calc R U . . .
C15 C 0.89356(16) 0.65509(7) 0.71250(8) 0.0216(3) Uani 1 1 d . . . . .
H15A H 0.822237 0.654342 0.741532 0.026 Uiso 1 1 calc R U . . .
H15B H 0.967483 0.689644 0.730303 0.026 Uiso 1 1 calc R U . . .
C16 C 0.96336(15) 0.58684(7) 0.71080(8) 0.0222(3) Uani 1 1 d . . . . .
H16A H 1.054530 0.590380 0.695183 0.027 Uiso 1 1 calc R U . . .
H16B H 0.984098 0.565423 0.756915 0.027 Uiso 1 1 calc R U . . .
C17 C 0.84868(16) 0.54809(7) 0.65882(7) 0.0190(3) Uani 1 1 d . . . . .
H17A H 0.893640 0.513000 0.635833 0.023 Uiso 1 1 calc R U . . .
H17B H 0.777823 0.527166 0.681594 0.023 Uiso 1 1 calc R U . . .
C18 C 0.78504(14) 0.48913(6) 0.50462(7) 0.0138(3) Uani 1 1 d . . . . .
H18A H 0.776459 0.439987 0.500946 0.017 Uiso 1 1 calc R U . . .
H18B H 0.877166 0.499532 0.538346 0.017 Uiso 1 1 calc R U . . .
C19 C 0.79145(13) 0.51782(6) 0.43321(7) 0.0144(3) Uani 1 1 d . . . . .
H19A H 0.828483 0.564141 0.438437 0.017 Uiso 1 1 calc R U . . .
H19B H 0.857421 0.490644 0.412628 0.017 Uiso 1 1 calc R U . . .
C20 C 0.59854(14) 0.56094(6) 0.33803(7) 0.0138(3) Uani 1 1 d . . . . .
C21 C 0.81898(17) 0.55578(8) 0.29099(9) 0.0253(3) Uani 1 1 d . . . . .
H21A H 0.803118 0.508023 0.278957 0.030 Uiso 1 1 calc R U . . .
H21B H 0.895495 0.559657 0.334334 0.030 Uiso 1 1 calc R U . . .
C22 C 0.86035(17) 0.59429(8) 0.23246(9) 0.0265(3) Uani 1 1 d . . . . .
H22A H 0.817658 0.573559 0.187038 0.032 Uiso 1 1 calc R U . . .
H22B H 0.966926 0.596631 0.239237 0.032 Uiso 1 1 calc R U . . .
C23 C 0.79594(17) 0.66330(8) 0.23788(9) 0.0264(3) Uani 1 1 d . . . . .
H23A H 0.781930 0.687979 0.193711 0.032 Uiso 1 1 calc R U . . .
H23B H 0.858615 0.689871 0.275224 0.032 Uiso 1 1 calc R U . . .
C24 C 0.65069(15) 0.64733(7) 0.25463(8) 0.0196(3) Uani 1 1 d . . . . .
H24A H 0.618126 0.684484 0.279984 0.023 Uiso 1 1 calc R U . . .
H24B H 0.575017 0.637998 0.212041 0.023 Uiso 1 1 calc R U . . .
C25 C 0.36516(14) 0.60322(7) 0.27178(7) 0.0143(3) Uani 1 1 d . . . . .
C26 C 0.28623(14) 0.66270(7) 0.27565(7) 0.0158(3) Uani 1 1 d . . . . .
C27 C 0.18705(15) 0.68543(7) 0.21682(7) 0.0182(3) Uani 1 1 d . . . . .
H27A H 0.134721 0.725353 0.219344 0.022 Uiso 1 1 calc R U . . .
C28 C 0.16299(15) 0.65110(7) 0.15471(7) 0.0204(3) Uani 1 1 d . . . . .
H28A H 0.095689 0.667570 0.114975 0.024 Uiso 1 1 calc R U . . .
C29 C 0.23811(16) 0.59256(7) 0.15122(7) 0.0196(3) Uani 1 1 d . . . . .
H29A H 0.221028 0.568921 0.108691 0.024 Uiso 1 1 calc R U . . .
C30 C 0.33866(15) 0.56731(7) 0.20880(7) 0.0175(3) Uani 1 1 d . . . . .
C31 C 0.30735(15) 0.69872(7) 0.34430(7) 0.0195(3) Uani 1 1 d . . . . .
H31A H 0.410656 0.692253 0.369802 0.023 Uiso 1 1 calc R U . . .
C32 C 0.21231(18) 0.66605(10) 0.38729(9) 0.0315(4) Uani 1 1 d . . . . .
H32A H 0.229735 0.617844 0.389636 0.047 Uiso 1 1 calc R U . . .
H32B H 0.110007 0.674664 0.365612 0.047 Uiso 1 1 calc R U . . .
H32C H 0.236360 0.684738 0.434118 0.047 Uiso 1 1 calc R U . . .
C33 C 0.27906(19) 0.77389(8) 0.33874(9) 0.0325(4) Uani 1 1 d . . . . .
H33A H 0.333363 0.793604 0.307560 0.049 Uiso 1 1 calc R U . . .
H33B H 0.310481 0.794235 0.384632 0.049 Uiso 1 1 calc R U . . .
H33C H 0.175220 0.781959 0.320459 0.049 Uiso 1 1 calc R U . . .
C34 C 0.40805(17) 0.50001(7) 0.20183(8) 0.0225(3) Uani 1 1 d . . . . .
H34A H 0.467359 0.486740 0.248434 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2919(2) 0.44662(8) 0.17750(9) 0.0295(4) Uani 1 1 d . . . . .
H35A H 0.220974 0.448482 0.206015 0.044 Uiso 1 1 calc R U . . .
H35B H 0.337548 0.402493 0.181888 0.044 Uiso 1 1 calc R U . . .
H35C H 0.242903 0.454703 0.129021 0.044 Uiso 1 1 calc R U . . .
C36 C 0.5073(2) 0.50078(9) 0.15149(11) 0.0370(4) Uani 1 1 d . . . . .
H36A H 0.582211 0.534938 0.165867 0.056 Uiso 1 1 calc R U . . .
H36B H 0.449962 0.510875 0.104796 0.056 Uiso 1 1 calc R U . . .
H36C H 0.553256 0.457013 0.151577 0.056 Uiso 1 1 calc R U . . .
C1T C 0.9257(9) 0.9642(4) 0.5126(4) 0.0606(16) Uani 0.5 1 d . . P A -1
H1TA H 0.926944 0.917446 0.504958 0.073 Uiso 0.5 1 calc R U P A -1
C2T C 0.8319(10) 0.9931(5) 0.5439(4) 0.0679(17) Uani 0.5 1 d . . P A -1
H2TA H 0.760651 0.965686 0.556311 0.082 Uiso 0.5 1 calc R U P A -1
C3T C 0.8314(9) 1.0602(4) 0.5595(4) 0.0787(16) Uani 0.5 1 d . . P A -1
H3TA H 0.764183 1.078029 0.583201 0.094 Uiso 0.5 1 calc R U P A -1
C4T C 0.9273(7) 1.0984(4) 0.5403(3) 0.0786(16) Uani 0.5 1 d . . P A -1
H4TA H 0.928548 1.144658 0.550955 0.094 Uiso 0.5 1 calc R U P A -1
C5T C 1.0247(7) 1.0748(4) 0.5060(3) 0.0706(14) Uani 0.5 1 d . . P A -1
H5TA H 1.091233 1.104576 0.492868 0.085 Uiso 0.5 1 calc R U P A -1
C6T C 1.0276(8) 1.0107(5) 0.4907(4) 0.074(2) Uani 0.5 1 d . . P A -1
C7T C 1.1243(15) 0.9782(8) 0.4509(6) 0.134(6) Uani 0.5 1 d . . P A -1
H7TA H 1.225718 0.988260 0.473042 0.201 Uiso 0.5 1 calc R U P A -1
H7TB H 1.101031 0.995143 0.403405 0.201 Uiso 0.5 1 calc R U P A -1
H7TC H 1.109469 0.929779 0.450317 0.201 Uiso 0.5 1 calc R U P A -1


_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 N4 2.0646(12) . ?
Mg1 N2 2.0737(12) 3_666 ?
Mg1 N5 2.1521(12) . ?
Mg1 N1 2.1540(11) . ?
Mg1 N2 2.2702(11) . ?
Mg1 C20 2.4837(15) . ?
Mg1 C13 2.6332(13) . ?
Mg1 Mg1 3.0349(8) 3_666 ?
N1 C13 1.3219(17) . ?
N1 C1 1.4318(16) . ?
N2 C13 1.3999(17) . ?
N2 C18 1.4800(17) . ?
N3 C13 1.3647(16) . ?
N3 C17 1.4834(17) . ?
N3 C14 1.4850(17) . ?
N4 C20 1.3409(17) . ?
N4 C19 1.4540(16) . ?
N5 C20 1.3539(18) . ?
N5 C25 1.4113(16) . ?
N6 C20 1.3694(19) . ?
N6 C24 1.4695(17) . ?
N6 C21 1.4705(19) . ?
C1 C6 1.408(2) . ?
C1 C2 1.4183(19) . ?
C2 C3 1.3971(19) . ?
C2 C7 1.523(2) . ?
C3 C4 1.383(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3975(19) . ?
C5 H5A 0.9500 . ?
C6 C10 1.520(2) . ?
C7 C9 1.5315(19) . ?
C7 C8 1.534(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(2) . ?
C10 C12 1.534(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.5243(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5245(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5483(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.527(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.415(2) . ?
C25 C26 1.4208(19) . ?
C26 C27 1.3932(18) . ?
C26 C31 1.516(2) . ?
C27 C28 1.386(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.4003(19) . ?
C29 H29A 0.9500 . ?
C30 C34 1.523(2) . ?
C31 C33 1.530(2) . ?
C31 C32 1.531(2) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(2) . ?
C34 C36 1.531(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C1T C2T 1.335(13) . ?
C1T C6T 1.483(11) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.380(14) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.315(11) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.361(11) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.322(12) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.498(18) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 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
N4 Mg1 N2 127.58(5) . 3_666 ?
N4 Mg1 N5 64.29(4) . . ?
N2 Mg1 N5 123.23(4) 3_666 . ?
N4 Mg1 N1 106.45(5) . . ?
N2 Mg1 N1 114.88(5) 3_666 . ?
N5 Mg1 N1 110.52(5) . . ?
N4 Mg1 N2 80.38(4) . . ?
N2 Mg1 N2 91.48(4) 3_666 . ?
N5 Mg1 N2 140.66(5) . . ?
N1 Mg1 N2 62.04(4) . . ?
N4 Mg1 C20 32.67(4) . . ?
N2 Mg1 C20 140.17(5) 3_666 . ?
N5 Mg1 C20 32.99(4) . . ?
N1 Mg1 C20 104.95(5) . . ?
N2 Mg1 C20 108.42(4) . . ?
N4 Mg1 C13 93.28(4) . . ?
N2 Mg1 C13 106.62(4) 3_666 . ?
N5 Mg1 C13 129.40(4) . . ?
N1 Mg1 C13 29.98(4) . . ?
N2 Mg1 C13 32.10(4) . . ?
C20 Mg1 C13 108.30(4) . . ?
N4 Mg1 Mg1 106.97(4) . 3_666 ?
N2 Mg1 Mg1 48.40(3) 3_666 3_666 ?
N5 Mg1 Mg1 162.35(4) . 3_666 ?
N1 Mg1 Mg1 86.37(3) . 3_666 ?
N2 Mg1 Mg1 43.08(3) . 3_666 ?
C20 Mg1 Mg1 139.56(4) . 3_666 ?
C13 Mg1 Mg1 64.01(3) . 3_666 ?
C13 N1 C1 124.63(11) . . ?
C13 N1 Mg1 95.51(8) . . ?
C1 N1 Mg1 139.63(8) . . ?
C13 N2 C18 115.02(10) . . ?
C13 N2 Mg1 119.73(9) . 3_666 ?
C18 N2 Mg1 123.37(8) . 3_666 ?
C13 N2 Mg1 88.38(7) . . ?
C18 N2 Mg1 106.69(8) . . ?
Mg1 N2 Mg1 88.52(4) 3_666 . ?
C13 N3 C17 120.52(11) . . ?
C13 N3 C14 128.35(11) . . ?
C17 N3 C14 110.40(10) . . ?
C20 N4 C19 123.09(11) . . ?
C20 N4 Mg1 91.12(8) . . ?
C19 N4 Mg1 113.96(9) . . ?
C20 N5 C25 124.31(12) . . ?
C20 N5 Mg1 87.09(8) . . ?
C25 N5 Mg1 147.98(9) . . ?
C20 N6 C24 125.92(12) . . ?
C20 N6 C21 122.60(11) . . ?
C24 N6 C21 111.38(12) . . ?
C6 C1 C2 120.77(12) . . ?
C6 C1 N1 120.25(12) . . ?
C2 C1 N1 118.87(12) . . ?
C3 C2 C1 117.89(14) . . ?
C3 C2 C7 120.84(13) . . ?
C1 C2 C7 121.26(12) . . ?
C4 C3 C2 121.66(14) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 119.86(13) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 121.03(14) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 118.68(13) . . ?
C5 C6 C10 119.13(13) . . ?
C1 C6 C10 122.16(12) . . ?
C2 C7 C9 112.38(12) . . ?
C2 C7 C8 112.97(12) . . ?
C9 C7 C8 108.24(12) . . ?
C2 C7 H7A 107.7 . . ?
C9 C7 H7A 107.7 . . ?
C8 C7 H7A 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.52(12) . . ?
C6 C10 C12 112.07(12) . . ?
C11 C10 C12 109.41(13) . . ?
C6 C10 H10A 107.9 . . ?
C11 C10 H10A 107.9 . . ?
C12 C10 H10A 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N3 127.80(12) . . ?
N1 C13 N2 113.93(11) . . ?
N3 C13 N2 118.26(11) . . ?
N1 C13 Mg1 54.51(7) . . ?
N3 C13 Mg1 176.92(10) . . ?
N2 C13 Mg1 59.52(6) . . ?
N3 C14 C15 104.05(11) . . ?
N3 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
N3 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
C14 C15 C16 102.98(12) . . ?
C14 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
C14 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C17 C16 C15 103.21(11) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
N3 C17 C16 103.60(11) . . ?
N3 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
N3 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
N2 C18 C19 113.72(10) . . ?
N2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N4 C19 C18 108.19(11) . . ?
N4 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
N4 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N4 C20 N5 112.82(12) . . ?
N4 C20 N6 123.82(12) . . ?
N5 C20 N6 123.22(11) . . ?
N4 C20 Mg1 56.21(7) . . ?
N5 C20 Mg1 59.92(7) . . ?
N6 C20 Mg1 159.49(10) . . ?
N6 C21 C22 104.22(12) . . ?
N6 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
N6 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 102.95(13) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C22 C23 C24 102.90(12) . . ?
C22 C23 H23A 111.2 . . ?
C24 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C24 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
N6 C24 C23 102.84(11) . . ?
N6 C24 H24A 111.2 . . ?
C23 C24 H24A 111.2 . . ?
N6 C24 H24B 111.2 . . ?
C23 C24 H24B 111.2 . . ?
H24A C24 H24B 109.1 . . ?
N5 C25 C30 122.82(12) . . ?
N5 C25 C26 117.65(12) . . ?
C30 C25 C26 119.37(12) . . ?
C27 C26 C25 119.26(13) . . ?
C27 C26 C31 121.31(12) . . ?
C25 C26 C31 119.39(12) . . ?
C28 C27 C26 121.49(13) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.26(12) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 121.65(14) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 118.94(13) . . ?
C29 C30 C34 118.12(13) . . ?
C25 C30 C34 122.83(12) . . ?
C26 C31 C33 114.88(12) . . ?
C26 C31 C32 109.33(12) . . ?
C33 C31 C32 110.19(14) . . ?
C26 C31 H31A 107.4 . . ?
C33 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 110.72(13) . . ?
C30 C34 C36 113.47(13) . . ?
C35 C34 C36 108.04(13) . . ?
C30 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C36 C34 H34A 108.2 . . ?
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 . . ?
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 . . ?
C2T C1T C6T 114.7(7) . . ?
C2T C1T H1TA 122.6 . . ?
C6T C1T H1TA 122.6 . . ?
C1T C2T C3T 124.6(8) . . ?
C1T C2T H2TA 117.7 . . ?
C3T C2T H2TA 117.7 . . ?
C4T C3T C2T 117.6(9) . . ?
C4T C3T H3TA 121.2 . . ?
C2T C3T H3TA 121.2 . . ?
C3T C4T C5T 122.9(8) . . ?
C3T C4T H4TA 118.5 . . ?
C5T C4T H4TA 118.5 . . ?
C6T C5T C4T 120.5(7) . . ?
C6T C5T H5TA 119.7 . . ?
C4T C5T H5TA 119.7 . . ?
C5T C6T C1T 119.5(7) . . ?
C5T C6T C7T 126.4(9) . . ?
C1T C6T C7T 114.0(9) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_FO7072_5f
_database_code_depnum_ccdc_archive 'CCDC 2000859'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 Mg2 N12'
_chemical_formula_sum            'C52 H68 Mg2 N12'
_chemical_formula_weight         909.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8229(2)
_cell_length_b                   10.7632(2)
_cell_length_c                   23.2089(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.157(1)
_cell_angle_gamma                90
_cell_volume                     2434.66(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15403
_cell_measurement_theta_min      3.839
_cell_measurement_theta_max      65.992

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    0.823
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15403
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         65.992
_diffrn_reflns_theta_full        65.992
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4242
_reflns_number_gt                3831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+1.1758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4242
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.55847(5) 0.53979(4) 0.44421(2) 0.01999(13) Uani 1 1 d . . . . .
N1 N 0.62740(12) 0.41487(11) 0.52236(5) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.72013(12) 0.60029(11) 0.50399(5) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.84039(13) 0.46971(13) 0.57652(5) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.56504(13) 0.42427(11) 0.37224(5) 0.0245(3) Uani 1 1 d . . . . .
N5 N 0.55592(12) 0.63229(11) 0.36263(5) 0.0222(3) Uani 1 1 d . . . . .
N6 N 0.59893(13) 0.51072(12) 0.28024(5) 0.0267(3) Uani 1 1 d . . . . .
C1 C 0.65693(16) 0.28007(14) 0.52429(7) 0.0274(3) Uani 1 1 d . . . . .
H1A H 0.608186 0.240771 0.553272 0.033 Uiso 1 1 calc R U . . .
H1B H 0.754407 0.266703 0.535131 0.033 Uiso 1 1 calc R U . . .
C2 C 0.61244(16) 0.22224(14) 0.46509(7) 0.0279(3) Uani 1 1 d . . . . .
H2A H 0.519395 0.248204 0.451511 0.034 Uiso 1 1 calc R U . . .
H2B H 0.612591 0.132491 0.468875 0.034 Uiso 1 1 calc R U . . .
C3 C 0.70703(17) 0.25967(15) 0.42001(7) 0.0304(3) Uani 1 1 d . . . . .
H3A H 0.769344 0.323650 0.436770 0.036 Uiso 1 1 calc R U . . .
H3B H 0.761904 0.188169 0.412119 0.036 Uiso 1 1 calc R U . . .
C4 C 0.63344(17) 0.30743(14) 0.36274(7) 0.0287(3) Uani 1 1 d . . . . .
H4A H 0.699090 0.319858 0.335322 0.034 Uiso 1 1 calc R U . . .
H4B H 0.566432 0.246697 0.346495 0.034 Uiso 1 1 calc R U . . .
C5 C 0.56987(14) 0.52026(13) 0.33662(6) 0.0222(3) Uani 1 1 d . . . . .
C6 C 0.49298(14) 0.73416(14) 0.33376(6) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.51410(15) 0.85115(14) 0.35973(7) 0.0278(3) Uani 1 1 d . . . . .
H7A H 0.575412 0.858791 0.393465 0.033 Uiso 1 1 calc R U . . .
C8 C 0.44615(18) 0.95550(16) 0.33649(8) 0.0381(4) Uani 1 1 d . . . . .
H8A H 0.460854 1.031695 0.355131 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3566(2) 0.94761(19) 0.28582(8) 0.0450(5) Uani 1 1 d . . . . .
H9A H 0.311658 1.018091 0.269974 0.054 Uiso 1 1 calc R U . . .
C10 C 0.33462(17) 0.8335(2) 0.25899(7) 0.0415(4) Uani 1 1 d . . . . .
H10A H 0.274559 0.827572 0.224806 0.050 Uiso 1 1 calc R U . . .
C11 C 0.40072(16) 0.72790(16) 0.28223(7) 0.0304(3) Uani 1 1 d . . . . .
H11A H 0.384024 0.651913 0.263610 0.037 Uiso 1 1 calc R U . . .
C12 C 0.67370(16) 0.60591(15) 0.25178(7) 0.0293(3) Uani 1 1 d . . . . .
H12A H 0.766192 0.615721 0.271403 0.035 Uiso 0.339(10) 1 calc R U P A 1
H12B H 0.626839 0.685299 0.251303 0.035 Uiso 0.339(10) 1 calc R U P A 1
H12C H 0.738654 0.649709 0.279499 0.035 Uiso 0.661(10) 1 calc R U P A 2
H12D H 0.611616 0.665320 0.230960 0.035 Uiso 0.661(10) 1 calc R U P A 2
C13 C 0.6756(13) 0.5561(7) 0.1897(4) 0.048(3) Uani 0.339(10) 1 d . . P A 1
H13A H 0.610609 0.601438 0.162643 0.058 Uiso 0.339(10) 1 calc R U P A 1
H13B H 0.766347 0.565493 0.177896 0.058 Uiso 0.339(10) 1 calc R U P A 1
C13A C 0.7458(4) 0.5283(3) 0.21075(16) 0.0303(9) Uani 0.661(10) 1 d . . P A 2
H13C H 0.828615 0.491083 0.230593 0.036 Uiso 0.661(10) 1 calc R U P A 2
H13D H 0.769202 0.577553 0.178406 0.036 Uiso 0.661(10) 1 calc R U P A 2
C14 C 0.6393(2) 0.42927(19) 0.19036(8) 0.0450(5) Uani 1 1 d . . . . .
H14A H 0.720949 0.377975 0.196687 0.054 Uiso 0.339(10) 1 calc R U P A 1
H14B H 0.587625 0.405926 0.153584 0.054 Uiso 0.339(10) 1 calc R U P A 1
H14C H 0.582694 0.456304 0.155353 0.054 Uiso 0.661(10) 1 calc R U P A 2
H14D H 0.683979 0.352021 0.182193 0.054 Uiso 0.661(10) 1 calc R U P A 2
C15 C 0.55275(17) 0.41160(16) 0.23924(7) 0.0324(4) Uani 1 1 d . . . . .
H15A H 0.455907 0.420184 0.225351 0.039 Uiso 1 1 calc R U . . .
H15B H 0.568536 0.330522 0.257068 0.039 Uiso 1 1 calc R U . . .
C16 C 0.73193(14) 0.49645(14) 0.53592(6) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.77004(14) 0.71675(14) 0.52450(7) 0.0267(3) Uani 1 1 d . . . . .
C18 C 0.77438(17) 0.75349(17) 0.58250(8) 0.0366(4) Uani 1 1 d . . . . .
H18A H 0.750223 0.697540 0.610025 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8145(2) 0.87295(19) 0.59909(10) 0.0503(5) Uani 1 1 d . . . . .
H19A H 0.818799 0.896089 0.637878 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8483(2) 0.95798(18) 0.55868(11) 0.0583(6) Uani 1 1 d . . . . .
H20A H 0.874152 1.038312 0.570007 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8432(2) 0.92267(18) 0.50132(10) 0.0511(5) Uani 1 1 d . . . . .
H21A H 0.865042 0.979825 0.473853 0.061 Uiso 1 1 calc R U . . .
C22 C 0.80577(16) 0.80274(16) 0.48424(8) 0.0349(4) Uani 1 1 d . . . . .
H22A H 0.804567 0.779605 0.445568 0.042 Uiso 1 1 calc R U . . .
C23 C 0.82521(16) 0.40197(16) 0.63071(6) 0.0301(3) Uani 1 1 d . . . . .
H23A H 0.782773 0.321465 0.622525 0.036 Uiso 1 1 calc R U . . .
H23B H 0.770705 0.449135 0.655124 0.036 Uiso 1 1 calc R U . . .
C24 C 0.97103(18) 0.3884(2) 0.65898(8) 0.0478(5) Uani 1 1 d . . . . .
H24A H 0.975097 0.386328 0.700940 0.057 Uiso 1 1 calc R U . . .
H24B H 1.012238 0.313064 0.646059 0.057 Uiso 1 1 calc R U . . .
C25 C 1.04221(19) 0.5016(2) 0.63954(9) 0.0569(6) Uani 1 1 d . . . . .
H25A H 1.026884 0.572664 0.663618 0.068 Uiso 1 1 calc R U . . .
H25B H 1.140169 0.487394 0.641366 0.068 Uiso 1 1 calc R U . . .
C26 C 0.97934(15) 0.52222(17) 0.57833(7) 0.0342(4) Uani 1 1 d . . . . .
H26A H 0.975497 0.610090 0.568978 0.041 Uiso 1 1 calc R U . . .
H26B H 1.030985 0.479622 0.551284 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0789(13) . ?
Mg1 N4 2.0898(13) . ?
Mg1 N1 2.1276(12) 3_666 ?
Mg1 N5 2.1365(12) . ?
Mg1 N1 2.2913(12) . ?
Mg1 C5 2.5222(14) . ?
Mg1 C16 2.5977(15) . ?
Mg1 Mg1 3.0824(9) 3_666 ?
N1 C16 1.358(2) . ?
N1 C1 1.4793(19) . ?
N2 C16 1.3381(19) . ?
N2 C17 1.407(2) . ?
N3 C16 1.3622(19) . ?
N3 C26 1.473(2) . ?
N3 C23 1.4773(19) . ?
N4 C5 1.3277(19) . ?
N4 C4 1.4555(19) . ?
N5 C5 1.3630(19) . ?
N5 C6 1.3893(19) . ?
N6 C5 1.3775(19) . ?
N6 C15 1.463(2) . ?
N6 C12 1.4650(19) . ?
C1 C2 1.522(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.521(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C7 1.400(2) . ?
C6 C11 1.409(2) . ?
C7 C8 1.381(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.381(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(2) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13A 1.508(3) . ?
C12 C13 1.540(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.411(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13A C14 1.527(4) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14 C15 1.512(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C22 1.391(2) . ?
C17 C18 1.399(2) . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.380(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.386(3) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.506(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.502(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.493(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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 N4 128.51(5) . . ?
N2 Mg1 N1 107.68(5) . 3_666 ?
N4 Mg1 N1 122.77(5) . 3_666 ?
N2 Mg1 N5 111.66(5) . . ?
N4 Mg1 N5 64.35(5) . . ?
N1 Mg1 N5 107.49(5) 3_666 . ?
N2 Mg1 N1 61.94(5) . . ?
N4 Mg1 N1 104.36(5) . . ?
N1 Mg1 N1 91.62(5) 3_666 . ?
N5 Mg1 N1 160.84(5) . . ?
N2 Mg1 C5 124.22(5) . . ?
N4 Mg1 C5 31.73(5) . . ?
N1 Mg1 C5 121.75(5) 3_666 . ?
N5 Mg1 C5 32.71(5) . . ?
N1 Mg1 C5 133.60(5) . . ?
N2 Mg1 C16 30.78(5) . . ?
N4 Mg1 C16 117.76(5) . . ?
N1 Mg1 C16 104.32(5) 3_666 . ?
N5 Mg1 C16 138.06(5) . . ?
N1 Mg1 C16 31.46(5) . . ?
C5 Mg1 C16 133.69(5) . . ?
N2 Mg1 Mg1 81.95(4) . 3_666 ?
N4 Mg1 Mg1 123.92(4) . 3_666 ?
N1 Mg1 Mg1 47.99(3) 3_666 3_666 ?
N5 Mg1 Mg1 155.45(4) . 3_666 ?
N1 Mg1 Mg1 43.63(3) . 3_666 ?
C5 Mg1 Mg1 151.14(4) . 3_666 ?
C16 Mg1 Mg1 62.40(3) . 3_666 ?
C16 N1 C1 119.18(12) . . ?
C16 N1 Mg1 115.19(9) . 3_666 ?
C1 N1 Mg1 112.82(9) . 3_666 ?
C16 N1 Mg1 86.81(8) . . ?
C1 N1 Mg1 129.57(9) . . ?
Mg1 N1 Mg1 88.38(4) 3_666 . ?
C16 N2 C17 123.65(12) . . ?
C16 N2 Mg1 96.56(9) . . ?
C17 N2 Mg1 135.22(10) . . ?
C16 N3 C26 125.50(13) . . ?
C16 N3 C23 122.68(12) . . ?
C26 N3 C23 110.89(12) . . ?
C5 N4 C4 121.67(12) . . ?
C5 N4 Mg1 92.39(9) . . ?
C4 N4 Mg1 134.10(10) . . ?
C5 N5 C6 123.22(12) . . ?
C5 N5 Mg1 89.40(8) . . ?
C6 N5 Mg1 138.64(10) . . ?
C5 N6 C15 126.01(12) . . ?
C5 N6 C12 123.43(12) . . ?
C15 N6 C12 110.42(12) . . ?
N1 C1 C2 109.92(12) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C3 112.17(13) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 114.93(13) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N4 C4 C3 109.74(12) . . ?
N4 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N4 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N4 C5 N5 113.53(12) . . ?
N4 C5 N6 124.14(13) . . ?
N5 C5 N6 122.07(13) . . ?
N4 C5 Mg1 55.88(7) . . ?
N5 C5 Mg1 57.89(7) . . ?
N6 C5 Mg1 170.65(10) . . ?
N5 C6 C7 117.97(13) . . ?
N5 C6 C11 124.89(14) . . ?
C7 C6 C11 116.96(14) . . ?
C8 C7 C6 121.65(15) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C9 C8 C7 120.54(17) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C8 C9 C10 119.06(16) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C10 C11 120.99(16) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C6 120.80(16) . . ?
C10 C11 H11A 119.6 . . ?
C6 C11 H11A 119.6 . . ?
N6 C12 C13A 101.44(16) . . ?
N6 C12 C13 104.1(3) . . ?
N6 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
N6 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 109.0 . . ?
N6 C12 H12C 111.5 . . ?
C13A C12 H12C 111.5 . . ?
N6 C12 H12D 111.5 . . ?
C13A C12 H12D 111.5 . . ?
H12C C12 H12D 109.3 . . ?
C14 C13 C12 107.1(4) . . ?
C14 C13 H13A 110.3 . . ?
C12 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C12 C13A C14 103.0(2) . . ?
C12 C13A H13C 111.2 . . ?
C14 C13A H13C 111.2 . . ?
C12 C13A H13D 111.2 . . ?
C14 C13A H13D 111.2 . . ?
H13C C13A H13D 109.1 . . ?
C13 C14 C15 107.2(3) . . ?
C15 C14 C13A 106.42(16) . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14C 110.4 . . ?
C13A C14 H14C 110.4 . . ?
C15 C14 H14D 110.4 . . ?
C13A C14 H14D 110.4 . . ?
H14C C14 H14D 108.6 . . ?
N6 C15 C14 103.80(13) . . ?
N6 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
N6 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
N2 C16 N1 113.63(12) . . ?
N2 C16 N3 124.47(13) . . ?
N1 C16 N3 121.83(13) . . ?
N2 C16 Mg1 52.66(7) . . ?
N1 C16 Mg1 61.72(7) . . ?
N3 C16 Mg1 168.92(10) . . ?
C22 C17 C18 118.59(15) . . ?
C22 C17 N2 118.16(14) . . ?
C18 C17 N2 123.03(14) . . ?
C19 C18 C17 120.23(18) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.71(19) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 119.37(18) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 120.59(19) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C17 120.50(18) . . ?
C21 C22 H22A 119.8 . . ?
C17 C22 H22A 119.8 . . ?
N3 C23 C24 103.14(13) . . ?
N3 C23 H23A 111.1 . . ?
C24 C23 H23A 111.1 . . ?
N3 C23 H23B 111.1 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
C25 C24 C23 104.08(14) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 109.0 . . ?
C26 C25 C24 104.68(17) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
N3 C26 C25 104.00(13) . . ?
N3 C26 H26A 111.0 . . ?
C25 C26 H26A 111.0 . . ?
N3 C26 H26B 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_FO7068_4a
_database_code_depnum_ccdc_archive 'CCDC 2000855'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H112 Mg2 N8 [+ solvent]'
_chemical_formula_sum            'C72 H112 Mg2 N8'
_chemical_formula_weight         1138.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8996(2)
_cell_length_b                   12.4467(2)
_cell_length_c                   31.2573(5)
_cell_angle_alpha                93.288(1)
_cell_angle_beta                 97.150(1)
_cell_angle_gamma                108.083(2)
_cell_volume                     3613.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    46795
_cell_measurement_theta_min      3.755
_cell_measurement_theta_max      73.842

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46795
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.755
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14228
_reflns_number_gt                12271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.0083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14228
_refine_ls_number_parameters     767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.38923(4) 0.37981(3) 0.80713(2) 0.01948(9) Uani 1 1 d . . . . .
Mg2 Mg 0.31351(4) 0.26145(3) 0.67040(2) 0.01807(9) Uani 1 1 d . . . . .
N1 N 0.37658(11) 0.54107(8) 0.81457(3) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.21182(11) 0.40085(8) 0.77151(3) 0.0203(2) Uani 1 1 d . . . . .
N3 N 0.15088(11) 0.18645(8) 0.70447(3) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.24026(11) 0.08798(8) 0.66099(3) 0.01832(19) Uani 1 1 d . . . . .
N5 N 0.46772(11) 0.28877(8) 0.85133(3) 0.0210(2) Uani 1 1 d . . . . .
N6 N 0.54182(11) 0.31785(8) 0.78765(3) 0.0201(2) Uani 1 1 d . . . . .
N7 N 0.50502(11) 0.38602(8) 0.68874(3) 0.0189(2) Uani 1 1 d . . . . .
N8 N 0.37157(10) 0.37451(8) 0.62524(3) 0.01771(19) Uani 1 1 d . . . . .
C1 C 0.42816(13) 0.63802(9) 0.84541(4) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.34735(14) 0.65169(10) 0.87821(4) 0.0232(2) Uani 1 1 d . . . . .
C3 C 0.40429(15) 0.74626(11) 0.90899(4) 0.0292(3) Uani 1 1 d . . . . .
H3A H 0.350514 0.756756 0.931105 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53775(16) 0.82498(11) 0.90785(4) 0.0323(3) Uani 1 1 d . . . . .
H4A H 0.573959 0.889815 0.928593 0.039 Uiso 1 1 calc R U . . .
C5 C 0.61781(15) 0.80874(11) 0.87644(4) 0.0280(3) Uani 1 1 d . . . . .
H5A H 0.710097 0.862192 0.876181 0.034 Uiso 1 1 calc R U . . .
C6 C 0.56621(13) 0.71555(10) 0.84505(4) 0.0220(2) Uani 1 1 d . . . . .
C7 C 0.20250(14) 0.56484(11) 0.88086(4) 0.0269(3) Uani 1 1 d . . . . .
H7A H 0.159817 0.528751 0.850768 0.032 Uiso 1 1 calc R U . . .
C8 C 0.09655(17) 0.61751(14) 0.89776(5) 0.0407(3) Uani 1 1 d . . . . .
H8A H 0.094975 0.683412 0.882230 0.061 Uiso 1 1 calc R U . . .
H8B H 0.126459 0.641712 0.928816 0.061 Uiso 1 1 calc R U . . .
H8C H 0.000242 0.561186 0.893065 0.061 Uiso 1 1 calc R U . . .
C9 C 0.22087(17) 0.47074(12) 0.90809(5) 0.0365(3) Uani 1 1 d . . . . .
H9A H 0.282862 0.433854 0.895360 0.055 Uiso 1 1 calc R U . . .
H9B H 0.126667 0.414474 0.908638 0.055 Uiso 1 1 calc R U . . .
H9C H 0.264871 0.503568 0.937726 0.055 Uiso 1 1 calc R U . . .
C10 C 0.65656(14) 0.69608(10) 0.81166(4) 0.0255(3) Uani 1 1 d . . . . .
H10A H 0.589190 0.650692 0.785731 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7505(2) 0.80470(13) 0.79651(5) 0.0480(4) Uani 1 1 d . . . . .
H11A H 0.690289 0.849467 0.785525 0.072 Uiso 1 1 calc R U . . .
H11B H 0.799775 0.785344 0.773363 0.072 Uiso 1 1 calc R U . . .
H11C H 0.821798 0.849187 0.820876 0.072 Uiso 1 1 calc R U . . .
C12 C 0.74806(17) 0.62498(15) 0.82904(5) 0.0404(3) Uani 1 1 d . . . . .
H12A H 0.685701 0.553849 0.837392 0.061 Uiso 1 1 calc R U . . .
H12B H 0.816221 0.667499 0.854391 0.061 Uiso 1 1 calc R U . . .
H12C H 0.801021 0.607926 0.806495 0.061 Uiso 1 1 calc R U . . .
C13 C 0.25855(12) 0.51240(9) 0.78446(4) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.19599(13) 0.59980(10) 0.76285(4) 0.0213(2) Uani 1 1 d . . . . .
C15 C 0.2677(2) 0.72281(12) 0.78221(5) 0.0506(5) Uani 1 1 d . . . . .
H15A H 0.228747 0.772637 0.764916 0.076 Uiso 1 1 calc R U . . .
H15B H 0.371592 0.743973 0.782078 0.076 Uiso 1 1 calc R U . . .
H15C H 0.248794 0.730854 0.812066 0.076 Uiso 1 1 calc R U . . .
C16 C 0.03457(18) 0.57086(16) 0.76350(7) 0.0529(5) Uani 1 1 d . . . . .
H16A H 0.002591 0.633226 0.753294 0.079 Uiso 1 1 calc R U . . .
H16B H 0.014512 0.559823 0.793144 0.079 Uiso 1 1 calc R U . . .
H16C H -0.016926 0.500954 0.744471 0.079 Uiso 1 1 calc R U . . .
C17 C 0.2238(2) 0.59701(12) 0.71589(5) 0.0408(4) Uani 1 1 d . . . . .
H17A H 0.188840 0.652938 0.701258 0.061 Uiso 1 1 calc R U . . .
H17B H 0.173209 0.521000 0.700975 0.061 Uiso 1 1 calc R U . . .
H17C H 0.327202 0.615287 0.715313 0.061 Uiso 1 1 calc R U . . .
C18 C 0.08523(14) 0.34039(11) 0.74040(5) 0.0296(3) Uani 1 1 d . . . . .
H18A H 0.095509 0.371986 0.712181 0.035 Uiso 1 1 calc R U . . .
H18B H -0.000230 0.352816 0.750443 0.035 Uiso 1 1 calc R U . . .
C19 C 0.06146(14) 0.21388(10) 0.73410(5) 0.0283(3) Uani 1 1 d . . . . .
H19A H 0.083346 0.186835 0.762507 0.034 Uiso 1 1 calc R U . . .
H19B H -0.040870 0.173587 0.722618 0.034 Uiso 1 1 calc R U . . .
C20 C 0.14820(12) 0.08263(9) 0.68936(3) 0.0167(2) Uani 1 1 d . . . . .
C21 C 0.06259(13) -0.02834(9) 0.70687(4) 0.0201(2) Uani 1 1 d . . . . .
C22 C 0.13324(17) -0.02196(11) 0.75404(4) 0.0304(3) Uani 1 1 d . . . . .
H22A H 0.081168 -0.089207 0.767213 0.046 Uiso 1 1 calc R U . . .
H22B H 0.130112 0.046570 0.770397 0.046 Uiso 1 1 calc R U . . .
H22C H 0.233455 -0.019190 0.754560 0.046 Uiso 1 1 calc R U . . .
C23 C -0.09722(14) -0.03969(11) 0.70511(5) 0.0322(3) Uani 1 1 d . . . . .
H23A H -0.151716 -0.117835 0.709280 0.048 Uiso 1 1 calc R U . . .
H23B H -0.133711 -0.021081 0.676853 0.048 Uiso 1 1 calc R U . . .
H23C H -0.108080 0.012631 0.728091 0.048 Uiso 1 1 calc R U . . .
C24 C 0.06972(15) -0.13839(10) 0.68380(4) 0.0261(3) Uani 1 1 d . . . . .
H24A H 0.021213 -0.203179 0.698821 0.039 Uiso 1 1 calc R U . . .
H24B H 0.170444 -0.133901 0.684115 0.039 Uiso 1 1 calc R U . . .
H24C H 0.022045 -0.148300 0.653751 0.039 Uiso 1 1 calc R U . . .
C25 C 0.24132(13) 0.00325(9) 0.62893(4) 0.0203(2) Uani 1 1 d . . . . .
C26 C 0.12982(14) -0.03491(10) 0.59334(4) 0.0237(3) Uani 1 1 d . . . . .
C27 C 0.14247(16) -0.11002(11) 0.56033(4) 0.0318(3) Uani 1 1 d . . . . .
H27A H 0.067361 -0.137401 0.536425 0.038 Uiso 1 1 calc R U . . .
C28 C 0.26220(18) -0.14536(11) 0.56174(5) 0.0360(3) Uani 1 1 d . . . . .
H28A H 0.269433 -0.195857 0.538817 0.043 Uiso 1 1 calc R U . . .
C29 C 0.37117(16) -0.10695(11) 0.59659(5) 0.0325(3) Uani 1 1 d . . . . .
H29A H 0.453263 -0.131359 0.597362 0.039 Uiso 1 1 calc R U . . .
C30 C 0.36297(14) -0.03298(10) 0.63069(4) 0.0253(3) Uani 1 1 d . . . . .
C31 C 0.00188(14) 0.00865(11) 0.58926(4) 0.0265(3) Uani 1 1 d . . . . .
H31A H -0.003215 0.042310 0.618606 0.032 Uiso 1 1 calc R U . . .
C32 C -0.14158(16) -0.08401(13) 0.57339(5) 0.0391(3) Uani 1 1 d . . . . .
H32A H -0.153535 -0.146037 0.592002 0.059 Uiso 1 1 calc R U . . .
H32B H -0.142985 -0.113223 0.543490 0.059 Uiso 1 1 calc R U . . .
H32C H -0.220217 -0.052208 0.574496 0.059 Uiso 1 1 calc R U . . .
C33 C 0.02501(18) 0.10300(12) 0.55904(5) 0.0376(3) Uani 1 1 d . . . . .
H33A H 0.112678 0.165335 0.570815 0.056 Uiso 1 1 calc R U . . .
H33B H -0.057421 0.131210 0.556631 0.056 Uiso 1 1 calc R U . . .
H33C H 0.034581 0.072925 0.530307 0.056 Uiso 1 1 calc R U . . .
C34 C 0.48344(15) 0.00828(11) 0.66878(4) 0.0284(3) Uani 1 1 d . . . . .
H34A H 0.447618 0.046087 0.691944 0.034 Uiso 1 1 calc R U . . .
C35 C 0.52497(17) -0.08960(13) 0.68780(6) 0.0417(4) Uani 1 1 d . . . . .
H35A H 0.439460 -0.145424 0.695432 0.063 Uiso 1 1 calc R U . . .
H35B H 0.596636 -0.060092 0.713829 0.063 Uiso 1 1 calc R U . . .
H35C H 0.565416 -0.125980 0.666330 0.063 Uiso 1 1 calc R U . . .
C36 C 0.61433(16) 0.09673(12) 0.65645(5) 0.0361(3) Uani 1 1 d . . . . .
H36A H 0.586810 0.161121 0.646295 0.054 Uiso 1 1 calc R U . . .
H36B H 0.650945 0.062628 0.633307 0.054 Uiso 1 1 calc R U . . .
H36C H 0.689311 0.123272 0.681823 0.054 Uiso 1 1 calc R U . . .
C37 C 0.32307(13) 0.37999(9) 0.58087(4) 0.0184(2) Uani 1 1 d . . . . .
C38 C 0.20101(13) 0.41461(9) 0.57058(4) 0.0215(2) Uani 1 1 d . . . . .
C39 C 0.13783(14) 0.40379(10) 0.52739(4) 0.0259(3) Uani 1 1 d . . . . .
H39A H 0.054885 0.426117 0.520483 0.031 Uiso 1 1 calc R U . . .
C40 C 0.19393(15) 0.36117(11) 0.49452(4) 0.0277(3) Uani 1 1 d . . . . .
H40A H 0.149909 0.354129 0.465254 0.033 Uiso 1 1 calc R U . . .
C41 C 0.31466(14) 0.32886(10) 0.50462(4) 0.0245(3) Uani 1 1 d . . . . .
H41A H 0.354130 0.301101 0.481869 0.029 Uiso 1 1 calc R U . . .
C42 C 0.38020(13) 0.33595(9) 0.54738(4) 0.0202(2) Uani 1 1 d . . . . .
C43 C 0.13500(14) 0.45969(11) 0.60603(4) 0.0267(3) Uani 1 1 d . . . . .
H43A H 0.208862 0.482720 0.632642 0.032 Uiso 1 1 calc R U . . .
C44 C 0.00516(16) 0.36672(13) 0.61688(5) 0.0350(3) Uani 1 1 d . . . . .
H44A H 0.034836 0.302343 0.625968 0.053 Uiso 1 1 calc R U . . .
H44B H -0.068732 0.341408 0.591205 0.053 Uiso 1 1 calc R U . . .
H44C H -0.033852 0.396801 0.640439 0.053 Uiso 1 1 calc R U . . .
C45 C 0.09361(19) 0.56434(13) 0.59476(5) 0.0405(3) Uani 1 1 d . . . . .
H45A H 0.176729 0.621864 0.586677 0.061 Uiso 1 1 calc R U . . .
H45B H 0.062924 0.595447 0.619965 0.061 Uiso 1 1 calc R U . . .
H45C H 0.014633 0.542791 0.570421 0.061 Uiso 1 1 calc R U . . .
C46 C 0.50584(14) 0.29035(10) 0.55559(4) 0.0234(2) Uani 1 1 d . . . . .
H46A H 0.547233 0.309280 0.586987 0.028 Uiso 1 1 calc R U . . .
C47 C 0.45483(17) 0.16067(11) 0.54566(5) 0.0339(3) Uani 1 1 d . . . . .
H47A H 0.380828 0.126475 0.563408 0.051 Uiso 1 1 calc R U . . .
H47B H 0.536357 0.132461 0.552313 0.051 Uiso 1 1 calc R U . . .
H47C H 0.414735 0.140244 0.514907 0.051 Uiso 1 1 calc R U . . .
C48 C 0.62493(16) 0.34413(12) 0.52891(5) 0.0327(3) Uani 1 1 d . . . . .
H48A H 0.654573 0.427057 0.534460 0.049 Uiso 1 1 calc R U . . .
H48B H 0.588806 0.321500 0.498005 0.049 Uiso 1 1 calc R U . . .
H48C H 0.707503 0.318187 0.537203 0.049 Uiso 1 1 calc R U . . .
C49 C 0.49182(12) 0.43497(9) 0.65200(3) 0.0158(2) Uani 1 1 d . . . . .
C50 C 0.59845(13) 0.54942(9) 0.64307(4) 0.0195(2) Uani 1 1 d . . . . .
C51 C 0.54134(16) 0.59962(11) 0.60362(4) 0.0308(3) Uani 1 1 d . . . . .
H51A H 0.608976 0.674663 0.601099 0.046 Uiso 1 1 calc R U . . .
H51B H 0.447605 0.606899 0.607325 0.046 Uiso 1 1 calc R U . . .
H51C H 0.531027 0.549273 0.577295 0.046 Uiso 1 1 calc R U . . .
C52 C 0.74168(14) 0.53436(11) 0.63514(4) 0.0284(3) Uani 1 1 d . . . . .
H52A H 0.808740 0.607752 0.630412 0.043 Uiso 1 1 calc R U . . .
H52B H 0.725362 0.480233 0.609502 0.043 Uiso 1 1 calc R U . . .
H52C H 0.782429 0.505480 0.660436 0.043 Uiso 1 1 calc R U . . .
C53 C 0.62588(15) 0.63844(10) 0.68213(4) 0.0274(3) Uani 1 1 d . . . . .
H53A H 0.680226 0.713352 0.674566 0.041 Uiso 1 1 calc R U . . .
H53B H 0.681104 0.618134 0.706801 0.041 Uiso 1 1 calc R U . . .
H53C H 0.533774 0.640525 0.689916 0.041 Uiso 1 1 calc R U . . .
C54 C 0.61966(13) 0.42256(10) 0.72545(4) 0.0226(2) Uani 1 1 d . . . . .
H54A H 0.604698 0.483309 0.744277 0.027 Uiso 1 1 calc R U . . .
H54B H 0.712947 0.454193 0.714952 0.027 Uiso 1 1 calc R U . . .
C55 C 0.62370(14) 0.32265(11) 0.75190(4) 0.0234(2) Uani 1 1 d . . . . .
H55A H 0.583539 0.250559 0.732717 0.028 Uiso 1 1 calc R U . . .
H55B H 0.724670 0.331210 0.763419 0.028 Uiso 1 1 calc R U . . .
C56 C 0.55546(13) 0.26951(9) 0.82451(4) 0.0190(2) Uani 1 1 d . . . . .
C57 C 0.66019(14) 0.20036(11) 0.83390(4) 0.0256(3) Uani 1 1 d . . . . .
C58 C 0.64022(19) 0.11166(12) 0.79525(5) 0.0375(3) Uani 1 1 d . . . . .
H58A H 0.693542 0.059610 0.803353 0.056 Uiso 1 1 calc R U . . .
H58B H 0.676507 0.150285 0.770554 0.056 Uiso 1 1 calc R U . . .
H58C H 0.537896 0.068619 0.787236 0.056 Uiso 1 1 calc R U . . .
C59 C 0.81586(15) 0.28223(14) 0.84239(5) 0.0352(3) Uani 1 1 d . . . . .
H59A H 0.882615 0.238488 0.846593 0.053 Uiso 1 1 calc R U . . .
H59B H 0.828723 0.334151 0.868453 0.053 Uiso 1 1 calc R U . . .
H59C H 0.835210 0.326100 0.817508 0.053 Uiso 1 1 calc R U . . .
C60 C 0.63499(17) 0.13303(13) 0.87351(5) 0.0354(3) Uani 1 1 d . . . . .
H60A H 0.700852 0.088313 0.876742 0.053 Uiso 1 1 calc R U . . .
H60B H 0.535546 0.081967 0.869447 0.053 Uiso 1 1 calc R U . . .
H60C H 0.652511 0.185887 0.899605 0.053 Uiso 1 1 calc R U . . .
C61 C 0.45071(14) 0.26275(10) 0.89467(4) 0.0221(2) Uani 1 1 d . . . . .
C62 C 0.54020(14) 0.33513(11) 0.93048(4) 0.0256(3) Uani 1 1 d . . . . .
C63 C 0.50459(16) 0.31716(12) 0.97192(4) 0.0335(3) Uani 1 1 d . . . . .
H63A H 0.563891 0.366256 0.996081 0.040 Uiso 1 1 calc R U . . .
C64 C 0.38562(17) 0.23004(14) 0.97873(4) 0.0391(3) Uani 1 1 d . . . . .
H64A H 0.362846 0.219813 1.007169 0.047 Uiso 1 1 calc R U . . .
C65 C 0.30028(16) 0.15809(12) 0.94377(4) 0.0336(3) Uani 1 1 d . . . . .
H65A H 0.219084 0.097404 0.948418 0.040 Uiso 1 1 calc R U . . .
C66 C 0.33070(14) 0.17256(11) 0.90169(4) 0.0249(3) Uani 1 1 d . . . . .
C67 C 0.67361(15) 0.43350(11) 0.92653(4) 0.0288(3) Uani 1 1 d . . . . .
H67A H 0.691242 0.429559 0.895757 0.035 Uiso 1 1 calc R U . . .
C68 C 0.80627(16) 0.42528(15) 0.95544(5) 0.0407(4) Uani 1 1 d . . . . .
H68A H 0.820463 0.352548 0.947673 0.061 Uiso 1 1 calc R U . . .
H68B H 0.792058 0.430314 0.985866 0.061 Uiso 1 1 calc R U . . .
H68C H 0.891102 0.487729 0.951244 0.061 Uiso 1 1 calc R U . . .
C69 C 0.65267(18) 0.54777(12) 0.93763(5) 0.0386(3) Uani 1 1 d . . . . .
H69A H 0.569336 0.553355 0.918508 0.058 Uiso 1 1 calc R U . . .
H69B H 0.738725 0.609355 0.933669 0.058 Uiso 1 1 calc R U . . .
H69C H 0.636513 0.553964 0.967848 0.058 Uiso 1 1 calc R U . . .
C70 C 0.22903(14) 0.09281(11) 0.86449(4) 0.0264(3) Uani 1 1 d . . . . .
H70A H 0.275023 0.105819 0.837689 0.032 Uiso 1 1 calc R U . . .
C71 C 0.08897(16) 0.12138(13) 0.85711(5) 0.0344(3) Uani 1 1 d . . . . .
H71A H 0.109679 0.200150 0.850203 0.052 Uiso 1 1 calc R U . . .
H71B H 0.043785 0.112064 0.883424 0.052 Uiso 1 1 calc R U . . .
H71C H 0.023677 0.070234 0.832970 0.052 Uiso 1 1 calc R U . . .
C72 C 0.19817(19) -0.03269(12) 0.87199(5) 0.0399(3) Uani 1 1 d . . . . .
H72A H 0.288977 -0.049295 0.877294 0.060 Uiso 1 1 calc R U . . .
H72B H 0.137924 -0.080513 0.846301 0.060 Uiso 1 1 calc R U . . .
H72C H 0.147896 -0.048467 0.897174 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N6 2.0361(11) . ?
Mg1 N1 2.0514(10) . ?
Mg1 N2 2.0554(11) . ?
Mg1 N5 2.0628(10) . ?
Mg1 C13 2.4759(12) . ?
Mg1 C56 2.4806(12) . ?
Mg2 N7 2.0322(10) . ?
Mg2 N4 2.0436(10) . ?
Mg2 N3 2.0507(10) . ?
Mg2 N8 2.0569(10) . ?
Mg2 C20 2.4728(11) . ?
Mg2 C49 2.4778(11) . ?
N1 C13 1.3443(15) . ?
N1 C1 1.4169(14) . ?
N2 C13 1.3401(15) . ?
N2 C18 1.4526(16) . ?
N3 C20 1.3413(14) . ?
N3 C19 1.4538(16) . ?
N4 C20 1.3387(15) . ?
N4 C25 1.4159(14) . ?
N5 C56 1.3424(16) . ?
N5 C61 1.4289(15) . ?
N6 C56 1.3411(15) . ?
N6 C55 1.4534(15) . ?
N7 C49 1.3413(14) . ?
N7 C54 1.4516(15) . ?
N8 C49 1.3442(15) . ?
N8 C37 1.4229(14) . ?
C1 C6 1.4091(17) . ?
C1 C2 1.4102(17) . ?
C2 C3 1.3973(17) . ?
C2 C7 1.5196(18) . ?
C3 C4 1.385(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3949(17) . ?
C5 H5A 0.9500 . ?
C6 C10 1.5118(18) . ?
C7 C8 1.528(2) . ?
C7 C9 1.5288(19) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5230(19) . ?
C10 C12 1.526(2) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5562(15) . ?
C14 C15 1.5251(18) . ?
C14 C17 1.5272(17) . ?
C14 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5153(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5496(15) . ?
C21 C24 1.5364(16) . ?
C21 C22 1.5377(16) . ?
C21 C23 1.5378(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4072(18) . ?
C25 C26 1.4106(17) . ?
C26 C27 1.3958(18) . ?
C26 C31 1.5194(19) . ?
C27 C28 1.383(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.3948(18) . ?
C29 H29A 0.9500 . ?
C30 C34 1.5165(19) . ?
C31 C32 1.5283(18) . ?
C31 C33 1.5290(19) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(2) . ?
C34 C35 1.5297(19) . ?
C34 H34A 1.0000 . ?
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 C42 1.4107(17) . ?
C37 C38 1.4112(17) . ?
C38 C39 1.3961(17) . ?
C38 C43 1.5184(18) . ?
C39 C40 1.3810(19) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.3966(16) . ?
C41 H41A 0.9500 . ?
C42 C46 1.5200(18) . ?
C43 C45 1.5285(19) . ?
C43 C44 1.529(2) . ?
C43 H43A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.5338(18) . ?
C46 C47 1.5344(17) . ?
C46 H46A 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.5515(15) . ?
C50 C52 1.5344(18) . ?
C50 C51 1.5378(16) . ?
C50 C53 1.5388(16) . ?
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 . ?
C54 C55 1.5402(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.5521(16) . ?
C57 C60 1.5375(17) . ?
C57 C58 1.5393(18) . ?
C57 C59 1.541(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 C66 1.4089(18) . ?
C61 C62 1.4113(17) . ?
C62 C63 1.3963(18) . ?
C62 C67 1.5207(18) . ?
C63 C64 1.380(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.3947(18) . ?
C65 H65A 0.9500 . ?
C66 C70 1.5187(17) . ?
C67 C69 1.527(2) . ?
C67 C68 1.533(2) . ?
C67 H67A 1.0000 . ?
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 1.529(2) . ?
C70 C72 1.5337(18) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
N6 Mg1 N1 132.51(5) . . ?
N6 Mg1 N2 129.89(4) . . ?
N1 Mg1 N2 65.49(4) . . ?
N6 Mg1 N5 65.46(4) . . ?
N1 Mg1 N5 130.06(4) . . ?
N2 Mg1 N5 147.19(5) . . ?
N6 Mg1 C13 139.22(4) . . ?
N1 Mg1 C13 32.88(4) . . ?
N2 Mg1 C13 32.76(4) . . ?
N5 Mg1 C13 154.06(4) . . ?
N6 Mg1 C56 32.70(4) . . ?
N1 Mg1 C56 141.77(4) . . ?
N2 Mg1 C56 151.61(4) . . ?
N5 Mg1 C56 32.76(4) . . ?
C13 Mg1 C56 169.98(4) . . ?
N7 Mg2 N4 137.33(4) . . ?
N7 Mg2 N3 131.58(4) . . ?
N4 Mg2 N3 65.56(4) . . ?
N7 Mg2 N8 65.56(4) . . ?
N4 Mg2 N8 128.13(4) . . ?
N3 Mg2 N8 143.55(4) . . ?
N7 Mg2 C20 145.06(4) . . ?
N4 Mg2 C20 32.76(4) . . ?
N3 Mg2 C20 32.84(4) . . ?
N8 Mg2 C20 148.90(4) . . ?
N7 Mg2 C49 32.75(4) . . ?
N4 Mg2 C49 144.59(4) . . ?
N3 Mg2 C49 149.80(4) . . ?
N8 Mg2 C49 32.85(4) . . ?
C20 Mg2 C49 176.27(4) . . ?
C13 N1 C1 127.35(10) . . ?
C13 N1 Mg1 91.19(7) . . ?
C1 N1 Mg1 138.71(8) . . ?
C13 N2 C18 126.43(10) . . ?
C13 N2 Mg1 91.14(7) . . ?
C18 N2 Mg1 142.19(8) . . ?
C20 N3 C19 127.18(10) . . ?
C20 N3 Mg2 91.15(7) . . ?
C19 N3 Mg2 141.67(8) . . ?
C20 N4 C25 128.94(10) . . ?
C20 N4 Mg2 91.53(7) . . ?
C25 N4 Mg2 136.59(8) . . ?
C56 N5 C61 132.28(10) . . ?
C56 N5 Mg1 90.99(7) . . ?
C61 N5 Mg1 136.50(8) . . ?
C56 N6 C55 128.18(10) . . ?
C56 N6 Mg1 92.19(7) . . ?
C55 N6 Mg1 139.46(8) . . ?
C49 N7 C54 128.59(10) . . ?
C49 N7 Mg2 92.22(7) . . ?
C54 N7 Mg2 139.17(8) . . ?
C49 N8 C37 132.07(9) . . ?
C49 N8 Mg2 91.06(7) . . ?
C37 N8 Mg2 136.07(7) . . ?
C6 C1 C2 120.40(11) . . ?
C6 C1 N1 119.09(11) . . ?
C2 C1 N1 120.30(11) . . ?
C3 C2 C1 118.61(12) . . ?
C3 C2 C7 120.19(12) . . ?
C1 C2 C7 121.19(11) . . ?
C4 C3 C2 121.18(12) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 119.66(12) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.44(12) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.62(12) . . ?
C5 C6 C10 121.17(11) . . ?
C1 C6 C10 120.20(10) . . ?
C2 C7 C8 113.18(11) . . ?
C2 C7 C9 110.77(11) . . ?
C8 C7 C9 110.68(12) . . ?
C2 C7 H7A 107.3 . . ?
C8 C7 H7A 107.3 . . ?
C9 C7 H7A 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 114.12(11) . . ?
C6 C10 C12 109.85(11) . . ?
C11 C10 C12 110.45(13) . . ?
C6 C10 H10A 107.4 . . ?
C11 C10 H10A 107.4 . . ?
C12 C10 H10A 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 111.70(10) . . ?
N2 C13 C14 123.80(10) . . ?
N1 C13 C14 124.04(10) . . ?
N2 C13 Mg1 56.10(6) . . ?
N1 C13 Mg1 55.93(6) . . ?
C14 C13 Mg1 168.37(8) . . ?
C15 C14 C17 105.69(12) . . ?
C15 C14 C16 107.62(13) . . ?
C17 C14 C16 109.17(13) . . ?
C15 C14 C13 114.92(10) . . ?
C17 C14 C13 106.72(10) . . ?
C16 C14 C13 112.40(11) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 112.66(11) . . ?
N2 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 C18 112.03(11) . . ?
N3 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N4 C20 N3 111.62(10) . . ?
N4 C20 C21 124.31(10) . . ?
N3 C20 C21 123.69(10) . . ?
N4 C20 Mg2 55.70(5) . . ?
N3 C20 Mg2 56.01(6) . . ?
C21 C20 Mg2 171.46(8) . . ?
C24 C21 C22 106.17(10) . . ?
C24 C21 C23 107.23(10) . . ?
C22 C21 C23 110.33(11) . . ?
C24 C21 C20 115.17(10) . . ?
C22 C21 C20 105.77(9) . . ?
C23 C21 C20 111.99(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.46(11) . . ?
C30 C25 N4 118.69(11) . . ?
C26 C25 N4 120.49(11) . . ?
C27 C26 C25 118.50(12) . . ?
C27 C26 C31 119.92(12) . . ?
C25 C26 C31 121.49(11) . . ?
C28 C27 C26 121.30(13) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.74(12) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 121.23(13) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 118.76(12) . . ?
C29 C30 C34 120.60(12) . . ?
C25 C30 C34 120.64(11) . . ?
C26 C31 C32 113.57(11) . . ?
C26 C31 C33 109.70(11) . . ?
C32 C31 C33 109.84(11) . . ?
C26 C31 H31A 107.8 . . ?
C32 C31 H31A 107.8 . . ?
C33 C31 H31A 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.27(11) . . ?
C30 C34 C35 112.15(12) . . ?
C36 C34 C35 110.80(12) . . ?
C30 C34 H34A 107.5 . . ?
C36 C34 H34A 107.5 . . ?
C35 C34 H34A 107.5 . . ?
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 . . ?
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 . . ?
C42 C37 C38 119.61(10) . . ?
C42 C37 N8 121.37(11) . . ?
C38 C37 N8 118.33(10) . . ?
C39 C38 C37 119.41(11) . . ?
C39 C38 C43 119.78(11) . . ?
C37 C38 C43 120.78(10) . . ?
C40 C39 C38 121.09(12) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 119.38(11) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C40 C41 C42 121.74(12) . . ?
C40 C41 H41A 119.1 . . ?
C42 C41 H41A 119.1 . . ?
C41 C42 C37 118.76(11) . . ?
C41 C42 C46 117.95(11) . . ?
C37 C42 C46 123.23(10) . . ?
C38 C43 C45 112.83(11) . . ?
C38 C43 C44 110.77(11) . . ?
C45 C43 C44 110.42(12) . . ?
C38 C43 H43A 107.5 . . ?
C45 C43 H43A 107.5 . . ?
C44 C43 H43A 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 112.07(10) . . ?
C42 C46 C47 110.60(11) . . ?
C48 C46 C47 109.70(11) . . ?
C42 C46 H46A 108.1 . . ?
C48 C46 H46A 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 N8 111.07(9) . . ?
N7 C49 C50 123.83(10) . . ?
N8 C49 C50 125.04(10) . . ?
N7 C49 Mg2 55.04(6) . . ?
N8 C49 Mg2 56.10(5) . . ?
C50 C49 Mg2 175.21(8) . . ?
C52 C50 C51 107.90(10) . . ?
C52 C50 C53 109.18(10) . . ?
C51 C50 C53 106.27(10) . . ?
C52 C50 C49 110.47(10) . . ?
C51 C50 C49 113.09(10) . . ?
C53 C50 C49 109.78(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 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 . . ?
N7 C54 C55 110.93(10) . . ?
N7 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.0 . . ?
N6 C55 C54 111.32(10) . . ?
N6 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
N6 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N6 C56 N5 111.35(10) . . ?
N6 C56 C57 123.18(11) . . ?
N5 C56 C57 125.46(10) . . ?
N6 C56 Mg1 55.10(6) . . ?
N5 C56 Mg1 56.25(6) . . ?
C57 C56 Mg1 178.24(8) . . ?
C60 C57 C58 105.81(11) . . ?
C60 C57 C59 107.66(11) . . ?
C58 C57 C59 110.57(12) . . ?
C60 C57 C56 113.56(11) . . ?
C58 C57 C56 109.95(10) . . ?
C59 C57 C56 109.22(10) . . ?
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 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 119.37(11) . . ?
C66 C61 N5 119.10(11) . . ?
C62 C61 N5 120.94(11) . . ?
C63 C62 C61 118.82(12) . . ?
C63 C62 C67 117.62(11) . . ?
C61 C62 C67 123.55(11) . . ?
C64 C63 C62 121.80(13) . . ?
C64 C63 H63A 119.1 . . ?
C62 C63 H63A 119.1 . . ?
C65 C64 C63 119.18(13) . . ?
C65 C64 H64A 120.4 . . ?
C63 C64 H64A 120.4 . . ?
C64 C65 C66 121.32(13) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C61 119.48(12) . . ?
C65 C66 C70 118.55(12) . . ?
C61 C66 C70 121.92(11) . . ?
C62 C67 C69 111.37(12) . . ?
C62 C67 C68 111.33(11) . . ?
C69 C67 C68 109.88(12) . . ?
C62 C67 H67A 108.0 . . ?
C69 C67 H67A 108.0 . . ?
C68 C67 H67A 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 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 . . ?
C66 C70 C71 109.51(11) . . ?
C66 C70 C72 112.67(11) . . ?
C71 C70 C72 110.42(12) . . ?
C66 C70 H70A 108.0 . . ?
C71 C70 H70A 108.0 . . ?
C72 C70 H70A 108.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.036


####################################################################### 
# 
# 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_FO7071_5e
_database_code_depnum_ccdc_archive 'CCDC 2000858'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H80 Mg2 N12, C7 H8'
_chemical_formula_sum            'C65 H88 Mg2 N12'
_chemical_formula_weight         1086.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3957(5)
_cell_length_b                   14.0381(5)
_cell_length_c                   16.1228(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.306(5)
_cell_angle_gamma                90
_cell_volume                     2992.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19636
_cell_measurement_theta_min      3.343
_cell_measurement_theta_max      73.738

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19636
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.343
_diffrn_reflns_theta_max         73.738
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5866
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+0.7139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5866
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.41467(3) 0.06992(3) 0.46632(3) 0.02258(13) Uani 1 1 d . . . . .
N1 N 0.51390(8) -0.00228(9) 0.40853(7) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.51742(8) 0.15595(9) 0.43732(8) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.58866(9) 0.10253(9) 0.33503(8) 0.0261(3) Uani 1 1 d . . . . .
N4 N 0.28906(9) 0.02888(9) 0.35528(8) 0.0265(3) Uani 1 1 d . . . . .
N5 N 0.27608(8) 0.13530(9) 0.45332(8) 0.0264(3) Uani 1 1 d . . . . .
N6 N 0.12944(9) 0.10549(11) 0.31707(9) 0.0348(3) Uani 1 1 d . . . . .
C1 C 0.27248(11) -0.00940(12) 0.26665(9) 0.0290(3) Uani 1 1 d . . . . .
H1A H 0.225022 0.032441 0.219410 0.035 Uiso 1 1 calc R U . . .
H1B H 0.241265 -0.073297 0.260028 0.035 Uiso 1 1 calc R U . . .
C2 C 0.37203(11) -0.01694(12) 0.25331(9) 0.0286(3) Uani 1 1 d . . . . .
H2A H 0.393571 0.048098 0.245054 0.034 Uiso 1 1 calc R U . . .
H2B H 0.358888 -0.052657 0.196825 0.034 Uiso 1 1 calc R U . . .
C3 C 0.46002(10) -0.06541(11) 0.33025(9) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.433432 -0.121156 0.351492 0.031 Uiso 1 1 calc R U . . .
H3B H 0.509142 -0.089210 0.306144 0.031 Uiso 1 1 calc R U . . .
C4 C 0.54233(10) 0.08726(11) 0.39296(9) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.55913(11) 0.24908(11) 0.45357(9) 0.0257(3) Uani 1 1 d . . . . .
C6 C 0.49485(11) 0.32744(11) 0.41601(10) 0.0283(3) Uani 1 1 d . . . . .
C7 C 0.53323(13) 0.41905(12) 0.43814(11) 0.0332(3) Uani 1 1 d . . . . .
H7A H 0.490149 0.472032 0.413140 0.040 Uiso 1 1 calc R U . . .
C8 C 0.63315(14) 0.43481(12) 0.49598(11) 0.0359(4) Uani 1 1 d . . . . .
H8A H 0.658020 0.497895 0.511008 0.043 Uiso 1 1 calc R U . . .
C9 C 0.69587(12) 0.35788(12) 0.53136(10) 0.0334(3) Uani 1 1 d . . . . .
H9A H 0.764517 0.368597 0.570318 0.040 Uiso 1 1 calc R U . . .
C10 C 0.66069(11) 0.26454(11) 0.51116(10) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.38838(12) 0.31215(12) 0.34866(11) 0.0339(3) Uani 1 1 d . . . . .
H11A H 0.349639 0.371150 0.341752 0.051 Uiso 1 1 calc R U . . .
H11B H 0.356741 0.261254 0.369999 0.051 Uiso 1 1 calc R U . . .
H11C H 0.389325 0.294066 0.290284 0.051 Uiso 1 1 calc R U . . .
C12 C 0.73201(12) 0.18276(13) 0.54808(12) 0.0365(4) Uani 1 1 d . . . . .
H12A H 0.794069 0.205457 0.596726 0.055 Uiso 1 1 calc R U . . .
H12B H 0.748582 0.154989 0.499848 0.055 Uiso 1 1 calc R U . . .
H12C H 0.700043 0.134304 0.571828 0.055 Uiso 1 1 calc R U . . .
C13 C 0.59751(12) 0.19549(12) 0.29601(10) 0.0316(3) Uani 1 1 d . . . . .
H13A H 0.642152 0.239164 0.343150 0.038 Uiso 1 1 calc R U . . .
H13B H 0.530383 0.225721 0.265405 0.038 Uiso 1 1 calc R U . . .
C14 C 0.64378(12) 0.16993(12) 0.22826(11) 0.0344(4) Uani 1 1 d . . . . .
H14A H 0.590628 0.155160 0.168192 0.041 Uiso 1 1 calc R U . . .
H14B H 0.686491 0.222429 0.222028 0.041 Uiso 1 1 calc R U . . .
C15 C 0.70696(12) 0.08237(13) 0.27025(11) 0.0347(4) Uani 1 1 d . . . . .
H15A H 0.770991 0.099924 0.320794 0.042 Uiso 1 1 calc R U . . .
H15B H 0.722477 0.045549 0.224931 0.042 Uiso 1 1 calc R U . . .
C16 C 0.63747(11) 0.02662(11) 0.30369(10) 0.0293(3) Uani 1 1 d . . . . .
H16A H 0.587012 -0.010779 0.254273 0.035 Uiso 1 1 calc R U . . .
H16B H 0.676602 -0.016871 0.353668 0.035 Uiso 1 1 calc R U . . .
C17 C 0.22803(10) 0.08792(11) 0.37370(10) 0.0272(3) Uani 1 1 d . . . . .
C18 C 0.23366(10) 0.16190(11) 0.51450(9) 0.0266(3) Uani 1 1 d . . . . .
C19 C 0.16052(11) 0.10819(12) 0.53245(10) 0.0296(3) Uani 1 1 d . . . . .
C20 C 0.12769(12) 0.14069(13) 0.59873(11) 0.0360(4) Uani 1 1 d . . . . .
H20A H 0.076951 0.105825 0.609433 0.043 Uiso 1 1 calc R U . . .
C21 C 0.16678(13) 0.22145(14) 0.64858(11) 0.0407(4) Uani 1 1 d . . . . .
H21A H 0.142685 0.242580 0.692439 0.049 Uiso 1 1 calc R U . . .
C22 C 0.24169(13) 0.27150(13) 0.63396(11) 0.0369(4) Uani 1 1 d . . . . .
H22A H 0.270320 0.326303 0.669445 0.044 Uiso 1 1 calc R U . . .
C23 C 0.27584(11) 0.24315(12) 0.56838(10) 0.0306(3) Uani 1 1 d . . . . .
C24 C 0.12081(12) 0.01512(13) 0.48681(11) 0.0357(4) Uani 1 1 d . . . . .
H24A H 0.102208 -0.025564 0.527215 0.054 Uiso 1 1 calc R U . . .
H24B H 0.173141 -0.016538 0.472228 0.054 Uiso 1 1 calc R U . . .
H24C H 0.061094 0.026554 0.431104 0.054 Uiso 1 1 calc R U . . .
C25 C 0.35804(14) 0.29834(13) 0.55523(12) 0.0391(4) Uani 1 1 d . . . . .
H25A H 0.379882 0.350723 0.598912 0.059 Uiso 1 1 calc R U . . .
H25B H 0.332490 0.324236 0.493795 0.059 Uiso 1 1 calc R U . . .
H25C H 0.415518 0.256158 0.564395 0.059 Uiso 1 1 calc R U . . .
C26 C 0.06336(12) 0.03330(16) 0.25446(12) 0.0451(5) Uani 1 1 d . . . . .
H26A H 0.074697 -0.030547 0.282832 0.054 Uiso 1 1 calc R U . . .
H26B H 0.075062 0.030109 0.198006 0.054 Uiso 1 1 calc R U . . .
C27 C -0.04312(13) 0.06970(18) 0.23624(13) 0.0516(5) Uani 1 1 d . . . . .
H27A H -0.091656 0.050931 0.175284 0.062 Uiso 1 1 calc R U . . .
H27B H -0.067282 0.045341 0.281816 0.062 Uiso 1 1 calc R U . . .
C28 C -0.02898(13) 0.17600(18) 0.24347(12) 0.0513(5) Uani 1 1 d . . . . .
H28A H -0.085044 0.207372 0.253838 0.062 Uiso 1 1 calc R U . . .
H28B H -0.024911 0.202684 0.188163 0.062 Uiso 1 1 calc R U . . .
C29 C 0.07167(12) 0.18828(15) 0.32535(11) 0.0405(4) Uani 1 1 d . . . . .
H29A H 0.105449 0.248650 0.321778 0.049 Uiso 1 1 calc R U . . .
H29B H 0.061717 0.186694 0.382673 0.049 Uiso 1 1 calc R U . . .
C1T C 0.04784(18) 0.0835(2) -0.01044(16) 0.0654(6) Uani 1 1 d . . . . .
H1TA H 0.081298 0.139384 -0.017282 0.079 Uiso 1 1 calc R U . . .
C2T C 0.10082(18) -0.0008(2) 0.01783(15) 0.0665(7) Uani 1 1 d . . . . .
H2TA H 0.171102 -0.001592 0.030407 0.080 Uiso 1 1 calc R U . . .
C3T C 0.05429(19) -0.0853(2) 0.02859(16) 0.0667(7) Uani 1 1 d . . . . .
H3TA H 0.092255 -0.142359 0.047919 0.080 Uiso 0.5 1 calc R U P A 1
C4T C 0.1100(4) -0.1786(4) 0.0617(3) 0.0622(11) Uani 0.5 1 d . . P B 2
H4TA H 0.104432 -0.197435 0.118121 0.093 Uiso 0.5 1 calc R U P B 2
H4TB H 0.181430 -0.170549 0.072398 0.093 Uiso 0.5 1 calc R U P B 2
H4TC H 0.080013 -0.228134 0.016023 0.093 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N4 2.0604(13) . ?
Mg1 N1 2.0950(12) 3_656 ?
Mg1 N2 2.1005(12) . ?
Mg1 N5 2.1298(12) . ?
Mg1 N1 2.2335(12) . ?
Mg1 C17 2.5176(15) . ?
Mg1 C4 2.5603(14) . ?
Mg1 Mg1 2.9929(9) 3_656 ?
N1 C4 1.3754(19) . ?
N1 C3 1.4851(18) . ?
N2 C4 1.3314(19) . ?
N2 C5 1.4192(19) . ?
N3 C4 1.3624(17) . ?
N3 C16 1.4716(19) . ?
N3 C13 1.476(2) . ?
N4 C17 1.3241(19) . ?
N4 C1 1.4553(18) . ?
N5 C17 1.366(2) . ?
N5 C18 1.4007(17) . ?
N6 C17 1.372(2) . ?
N6 C29 1.466(2) . ?
N6 C26 1.480(2) . ?
C1 C2 1.5347(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.537(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C10 1.405(2) . ?
C5 C6 1.411(2) . ?
C6 C7 1.389(2) . ?
C6 C11 1.502(2) . ?
C7 C8 1.388(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.396(2) . ?
C9 H9A 0.9500 . ?
C10 C12 1.498(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5301(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.415(2) . ?
C18 C23 1.417(2) . ?
C19 C20 1.405(2) . ?
C19 C24 1.498(2) . ?
C20 C21 1.375(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22A 0.9500 . ?
C23 C25 1.498(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.530(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.504(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.536(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C1T C3T 1.381(4) 3 ?
C1T C2T 1.383(4) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.407(4) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.518(6) . ?
C3T H3TA 0.9500 . ?
C4T H4TA 0.9800 . ?
C4T H4TB 0.9800 . ?
C4T H4TC 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
N4 Mg1 N1 129.62(5) . 3_656 ?
N4 Mg1 N2 114.87(5) . . ?
N1 Mg1 N2 110.76(5) 3_656 . ?
N4 Mg1 N5 64.47(5) . . ?
N1 Mg1 N5 111.95(5) 3_656 . ?
N2 Mg1 N5 116.43(5) . . ?
N4 Mg1 N1 89.83(5) . . ?
N1 Mg1 N1 92.57(4) 3_656 . ?
N2 Mg1 N1 62.94(5) . . ?
N5 Mg1 N1 152.04(5) . . ?
N4 Mg1 C17 31.66(5) . . ?
N1 Mg1 C17 128.22(5) 3_656 . ?
N2 Mg1 C17 119.38(5) . . ?
N5 Mg1 C17 32.86(5) . . ?
N1 Mg1 C17 120.45(5) . . ?
N4 Mg1 C4 99.72(5) . . ?
N1 Mg1 C4 108.64(5) 3_656 . ?
N2 Mg1 C4 31.26(5) . . ?
N5 Mg1 C4 136.82(5) . . ?
N1 Mg1 C4 32.44(5) . . ?
C17 Mg1 C4 120.61(5) . . ?
N4 Mg1 Mg1 116.37(4) . 3_656 ?
N1 Mg1 Mg1 48.20(3) 3_656 3_656 ?
N2 Mg1 Mg1 84.76(4) . 3_656 ?
N5 Mg1 Mg1 157.05(4) . 3_656 ?
N1 Mg1 Mg1 44.37(3) . 3_656 ?
C17 Mg1 Mg1 144.22(5) . 3_656 ?
C4 Mg1 Mg1 66.04(3) . 3_656 ?
C4 N1 C3 118.90(11) . . ?
C4 N1 Mg1 121.46(9) . 3_656 ?
C3 N1 Mg1 116.13(9) . 3_656 ?
C4 N1 Mg1 86.96(8) . . ?
C3 N1 Mg1 114.85(8) . . ?
Mg1 N1 Mg1 87.43(4) 3_656 . ?
C4 N2 C5 125.60(11) . . ?
C4 N2 Mg1 93.80(9) . . ?
C5 N2 Mg1 140.56(9) . . ?
C4 N3 C16 123.45(12) . . ?
C4 N3 C13 125.42(12) . . ?
C16 N3 C13 111.12(11) . . ?
C17 N4 C1 125.85(12) . . ?
C17 N4 Mg1 93.57(9) . . ?
C1 N4 Mg1 134.67(9) . . ?
C17 N5 C18 126.29(12) . . ?
C17 N5 Mg1 89.37(8) . . ?
C18 N5 Mg1 134.26(9) . . ?
C17 N6 C29 123.82(14) . . ?
C17 N6 C26 123.17(15) . . ?
C29 N6 C26 111.73(13) . . ?
N4 C1 C2 111.33(11) . . ?
N4 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N4 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 115.75(12) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C2 114.10(12) . . ?
N1 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 N3 124.28(13) . . ?
N2 C4 N1 113.64(11) . . ?
N3 C4 N1 122.05(13) . . ?
N2 C4 Mg1 54.95(7) . . ?
N3 C4 Mg1 165.28(10) . . ?
N1 C4 Mg1 60.59(7) . . ?
C10 C5 C6 119.86(14) . . ?
C10 C5 N2 121.21(13) . . ?
C6 C5 N2 118.78(13) . . ?
C7 C6 C5 119.01(14) . . ?
C7 C6 C11 120.41(14) . . ?
C5 C6 C11 120.48(14) . . ?
C8 C7 C6 121.41(15) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C9 C8 C7 119.23(15) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 121.41(15) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C5 119.07(15) . . ?
C9 C10 C12 119.90(14) . . ?
C5 C10 C12 120.99(14) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 103.43(12) . . ?
N3 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
N3 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 102.98(12) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 102.23(12) . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
N3 C16 C15 102.63(12) . . ?
N3 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
N3 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.2 . . ?
N4 C17 N5 112.41(12) . . ?
N4 C17 N6 124.51(14) . . ?
N5 C17 N6 122.93(13) . . ?
N4 C17 Mg1 54.77(7) . . ?
N5 C17 Mg1 57.77(7) . . ?
N6 C17 Mg1 173.10(11) . . ?
N5 C18 C19 124.68(14) . . ?
N5 C18 C23 116.48(13) . . ?
C19 C18 C23 118.47(13) . . ?
C20 C19 C18 118.96(15) . . ?
C20 C19 C24 118.64(14) . . ?
C18 C19 C24 122.32(13) . . ?
C21 C20 C19 121.97(15) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 119.06(15) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C21 C22 C23 121.25(16) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C18 120.17(15) . . ?
C22 C23 C25 119.79(15) . . ?
C18 C23 C25 120.04(13) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 103.12(16) . . ?
N6 C26 H26A 111.1 . . ?
C27 C26 H26A 111.1 . . ?
N6 C26 H26B 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
C28 C27 C26 102.82(16) . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C27 C28 C29 103.34(16) . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
C29 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
N6 C29 C28 102.07(15) . . ?
N6 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
N6 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C3T C1T C2T 119.2(3) 3 . ?
C3T C1T H1TA 120.4 3 . ?
C2T C1T H1TA 120.4 . . ?
C1T C2T C3T 122.3(2) . . ?
C1T C2T H2TA 118.8 . . ?
C3T C2T H2TA 118.8 . . ?
C1T C3T C2T 118.5(3) 3 . ?
C1T C3T C4T 117.4(3) 3 . ?
C2T C3T C4T 124.1(3) . . ?
C1T C3T H3TA 120.8 3 . ?
C2T C3T H3TA 120.8 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 109.5 . . ?
C3T C4T H4TC 109.5 . . ?
H4TA C4T H4TC 109.5 . . ?
H4TB C4T H4TC 109.5 . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_FO7069_4b
_database_code_depnum_ccdc_archive 'CCDC 2000856'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H116 Mg2 N8, C7 H8'
_chemical_formula_sum            'C81 H124 Mg2 N8'
_chemical_formula_weight         1258.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6943(4)
_cell_length_b                   17.8808(6)
_cell_length_c                   19.6828(4)
_cell_angle_alpha                107.811(2)
_cell_angle_beta                 105.290(2)
_cell_angle_gamma                102.834(3)
_cell_volume                     3873.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    47509
_cell_measurement_theta_min      2.524
_cell_measurement_theta_max      74.576

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47509
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.524
_diffrn_reflns_theta_max         74.576
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15389
_reflns_number_gt                11705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²+1.9685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15389
_refine_ls_number_parameters     902
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2245
_refine_ls_wR_factor_gt          0.2036
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.47257(7) 0.63424(6) 0.31380(4) 0.0465(2) Uani 1 1 d . . . . .
Mg2 Mg 0.44338(6) 0.33203(6) 0.16562(4) 0.0438(2) Uani 1 1 d . . . . .
N1 N 0.31663(19) 0.65499(14) 0.29131(11) 0.0453(5) Uani 1 1 d . . . . .
N3 N 0.54437(18) 0.42932(14) 0.15283(12) 0.0459(5) Uani 1 1 d . . . . .
N4 N 0.59833(15) 0.32162(11) 0.15725(10) 0.0348(4) Uani 1 1 d . . . . .
N5 N 0.6263(2) 0.70699(13) 0.40025(12) 0.0521(6) Uani 1 1 d . . . . .
N6 N 0.56500(17) 0.57125(12) 0.36265(11) 0.0416(4) Uani 1 1 d . . . . .
N8 N 0.28033(16) 0.24790(12) 0.11649(11) 0.0368(4) Uani 1 1 d . . . . .
C1 C 0.2928(11) 0.7307(7) 0.3447(7) 0.0378(7) Uani 0.256(3) 1 d . . P A 1
C2 C 0.2422(10) 0.7067(7) 0.3934(6) 0.0430(6) Uani 0.256(3) 1 d . . P A 1
C3 C 0.2102(12) 0.7658(8) 0.4406(7) 0.0569(7) Uani 0.256(3) 1 d . . P A 1
H3A H 0.173818 0.751158 0.473346 0.068 Uiso 0.256(3) 1 calc R U P A 1
C4 C 0.2294(13) 0.8433(9) 0.4412(7) 0.0643(11) Uani 0.256(3) 1 d . . P A 1
H4A H 0.206734 0.882345 0.474271 0.077 Uiso 0.256(3) 1 calc R U P A 1
C5 C 0.2829(12) 0.8667(8) 0.3930(7) 0.0569(7) Uani 0.256(3) 1 d . . P A 1
H5A H 0.297503 0.921742 0.394584 0.068 Uiso 0.256(3) 1 calc R U P A 1
C6 C 0.3144(10) 0.8095(7) 0.3432(6) 0.0430(6) Uani 0.256(3) 1 d . . P A 1
C7 C 0.2295(11) 0.6229(8) 0.3967(7) 0.0475(6) Uani 0.256(3) 1 d . . P A 1
H7A H 0.229574 0.583620 0.348031 0.057 Uiso 0.256(3) 1 calc R U P A 1
C8 C 0.1214(12) 0.5877(9) 0.4104(9) 0.061(3) Uani 0.256(3) 1 d . . P A 1
H8A H 0.115656 0.531888 0.409831 0.092 Uiso 0.256(3) 1 calc R U P A 1
H8B H 0.053583 0.584327 0.370169 0.092 Uiso 0.256(3) 1 calc R U P A 1
H8C H 0.124541 0.623849 0.460216 0.092 Uiso 0.256(3) 1 calc R U P A 1
C9 C 0.3366(16) 0.6348(9) 0.4645(8) 0.061(4) Uani 0.256(3) 1 d . . P A 1
H9A H 0.328033 0.582859 0.472851 0.092 Uiso 0.256(3) 1 calc R U P A 1
H9B H 0.342657 0.679274 0.510750 0.092 Uiso 0.256(3) 1 calc R U P A 1
H9C H 0.406679 0.649822 0.452574 0.092 Uiso 0.256(3) 1 calc R U P A 1
C10 C 0.3772(11) 0.8349(8) 0.2914(7) 0.0475(6) Uani 0.256(3) 1 d . . P A 1
H10A H 0.369965 0.781842 0.251145 0.057 Uiso 0.256(3) 1 calc R U P A 1
C11 C 0.495(2) 0.8740(14) 0.3337(12) 0.0850(16) Uani 0.256(3) 1 d . . P A 1
H11A H 0.536907 0.878450 0.299226 0.127 Uiso 0.256(3) 1 calc R U P A 1
H11B H 0.522467 0.841399 0.361926 0.127 Uiso 0.256(3) 1 calc R U P A 1
H11C H 0.507402 0.929835 0.369810 0.127 Uiso 0.256(3) 1 calc R U P A 1
C12 C 0.254(2) 0.8637(19) 0.2527(16) 0.0850(16) Uani 0.256(3) 1 d . . P A 1
H12A H 0.182727 0.817408 0.236552 0.127 Uiso 0.256(3) 1 calc R U P A 1
H12B H 0.259577 0.876765 0.208602 0.127 Uiso 0.256(3) 1 calc R U P A 1
H12C H 0.252823 0.912698 0.291877 0.127 Uiso 0.256(3) 1 calc R U P A 1
C1A C 0.2551(3) 0.6974(2) 0.32807(19) 0.0378(7) Uani 0.744(3) 1 d . . P A 2
C2A C 0.2006(3) 0.6657(2) 0.37224(19) 0.0430(6) Uani 0.744(3) 1 d . . P A 2
C3A C 0.1498(4) 0.7133(3) 0.4145(2) 0.0569(7) Uani 0.744(3) 1 d . . P A 2
H3AA H 0.112211 0.692061 0.443770 0.068 Uiso 0.744(3) 1 calc R U P A 2
C4A C 0.1531(4) 0.7908(3) 0.4147(2) 0.0643(11) Uani 0.744(3) 1 d . . P A 2
H4AA H 0.116426 0.822078 0.443077 0.077 Uiso 0.744(3) 1 calc R U P A 2
C5A C 0.2100(4) 0.8231(3) 0.3736(2) 0.0569(7) Uani 0.744(3) 1 d . . P A 2
H5AA H 0.213438 0.877262 0.375137 0.068 Uiso 0.744(3) 1 calc R U P A 2
C6A C 0.2622(3) 0.7779(2) 0.32986(19) 0.0430(6) Uani 0.744(3) 1 d . . P A 2
C7A C 0.2018(4) 0.5825(3) 0.3757(2) 0.0475(6) Uani 0.744(3) 1 d . . P A 2
H7AA H 0.206838 0.548184 0.326621 0.057 Uiso 0.744(3) 1 calc R U P A 2
C8A C 0.0936(4) 0.5334(4) 0.3832(3) 0.0626(11) Uani 0.744(3) 1 d . . P A 2
H8AA H 0.095402 0.477286 0.377139 0.094 Uiso 0.744(3) 1 calc R U P A 2
H8AB H 0.024655 0.529759 0.343679 0.094 Uiso 0.744(3) 1 calc R U P A 2
H8AC H 0.091281 0.561720 0.433778 0.094 Uiso 0.744(3) 1 calc R U P A 2
C9A C 0.3102(4) 0.5940(3) 0.4404(3) 0.0513(10) Uani 0.744(3) 1 d . . P A 2
H9AA H 0.312127 0.539465 0.440374 0.077 Uiso 0.744(3) 1 calc R U P A 2
H9AB H 0.308600 0.628000 0.489504 0.077 Uiso 0.744(3) 1 calc R U P A 2
H9AC H 0.379308 0.621804 0.432788 0.077 Uiso 0.744(3) 1 calc R U P A 2
C10A C 0.3305(4) 0.8181(3) 0.2903(2) 0.0475(6) Uani 0.744(3) 1 d . . P A 2
H10B H 0.338624 0.772225 0.249846 0.057 Uiso 0.744(3) 1 calc R U P A 2
C11A C 0.4534(6) 0.8734(4) 0.3465(4) 0.0850(16) Uani 0.744(3) 1 d . . P A 2
H11D H 0.496437 0.898361 0.319764 0.127 Uiso 0.744(3) 1 calc R U P A 2
H11E H 0.493293 0.839435 0.366692 0.127 Uiso 0.744(3) 1 calc R U P A 2
H11F H 0.448871 0.917471 0.388673 0.127 Uiso 0.744(3) 1 calc R U P A 2
C12A C 0.2925(7) 0.8763(6) 0.2535(5) 0.0850(16) Uani 0.744(3) 1 d . . P A 2
H12D H 0.342149 0.889297 0.225255 0.127 Uiso 0.744(3) 1 calc R U P A 2
H12E H 0.299075 0.927793 0.293401 0.127 Uiso 0.744(3) 1 calc R U P A 2
H12F H 0.211992 0.849016 0.218394 0.127 Uiso 0.744(3) 1 calc R U P A 2
C13 C 0.2918(2) 0.6219(2) 0.21635(14) 0.0508(6) Uani 1 1 d . . . . .
C14 C 0.1719(2) 0.59925(19) 0.15377(15) 0.0509(6) Uani 1 1 d . . . . .
C15 C 0.1241(4) 0.5057(2) 0.1085(2) 0.0959(14) Uani 1 1 d . . . . .
H15A H 0.174613 0.488949 0.081099 0.144 Uiso 1 1 calc R U . . .
H15B H 0.046173 0.490734 0.071679 0.144 Uiso 1 1 calc R U . . .
H15C H 0.120644 0.477027 0.143477 0.144 Uiso 1 1 calc R U . . .
C16 C 0.0808(3) 0.6199(3) 0.18557(19) 0.0732(10) Uani 1 1 d . . . . .
H16A H 0.105637 0.679981 0.214828 0.110 Uiso 1 1 calc R U . . .
H16B H 0.070332 0.590303 0.219054 0.110 Uiso 1 1 calc R U . . .
H16C H 0.007401 0.602775 0.143384 0.110 Uiso 1 1 calc R U . . .
C17 C 0.1824(3) 0.6473(2) 0.10160(16) 0.0627(8) Uani 1 1 d . . . . .
H17A H 0.202116 0.706898 0.131074 0.094 Uiso 1 1 calc R U . . .
H17B H 0.108537 0.627630 0.059177 0.094 Uiso 1 1 calc R U . . .
H17C H 0.243165 0.638071 0.081347 0.094 Uiso 1 1 calc R U . . .
N2 N 0.3859(3) 0.6158(2) 0.20114(16) 0.0335(6) Uani 0.638(3) 1 d . U P B 1
C18 C 0.3914(4) 0.5794(2) 0.1260(2) 0.0432(7) Uani 0.638(3) 1 d D U P B 1
H18A H 0.451670 0.619669 0.119565 0.052 Uiso 0.638(3) 1 calc R U P B 1
H18B H 0.316346 0.568283 0.086619 0.052 Uiso 0.638(3) 1 calc R U P B 1
C19 C 0.4193(3) 0.4977(3) 0.1136(2) 0.0501(9) Uani 0.638(3) 1 d D U P B 1
H19A H 0.367900 0.461727 0.129456 0.060 Uiso 0.638(3) 1 calc R U P B 1
H19B H 0.402250 0.468165 0.058416 0.060 Uiso 0.638(3) 1 calc R U P B 1
N2A N 0.3633(5) 0.5727(4) 0.1991(3) 0.0335(6) Uani 0.362(3) 1 d . U P B 2
C18A C 0.3553(5) 0.5147(4) 0.1256(4) 0.0432(7) Uani 0.362(3) 1 d D U P B 2
H18C H 0.289102 0.513372 0.084631 0.052 Uiso 0.362(3) 1 calc R U P B 2
H18D H 0.340202 0.458060 0.126008 0.052 Uiso 0.362(3) 1 calc R U P B 2
C19A C 0.4622(5) 0.5378(5) 0.1086(3) 0.0501(9) Uani 0.362(3) 1 d D U P B 2
H19C H 0.448151 0.508497 0.053851 0.060 Uiso 0.362(3) 1 calc R U P B 2
H19D H 0.492559 0.598521 0.122553 0.060 Uiso 0.362(3) 1 calc R U P B 2
C20 C 0.5430(3) 0.51040(19) 0.15708(16) 0.0630(8) Uani 1 1 d D . . . .
H20A H 0.595205 0.532978 0.133351 0.076 Uiso 0.638(3) 1 calc R U P B 1
H20B H 0.567436 0.549213 0.210859 0.076 Uiso 0.638(3) 1 calc R U P B 1
H20C H 0.619792 0.537912 0.157025 0.076 Uiso 0.362(3) 1 calc R U P B 2
H20D H 0.544565 0.538715 0.209316 0.076 Uiso 0.362(3) 1 calc R U P B 2
C21 C 0.62860(18) 0.39631(13) 0.15306(11) 0.0321(4) Uani 1 1 d . . . . .
C22 C 0.74521(19) 0.44115(14) 0.15030(12) 0.0346(4) Uani 1 1 d . . . . .
C23 C 0.7238(3) 0.45404(18) 0.07498(15) 0.0497(6) Uani 1 1 d . . . . .
H23A H 0.672368 0.487409 0.071537 0.075 Uiso 1 1 calc R U . . .
H23B H 0.687626 0.399888 0.032016 0.075 Uiso 1 1 calc R U . . .
H23C H 0.797565 0.483084 0.073236 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8036(3) 0.52480(17) 0.21967(16) 0.0548(7) Uani 1 1 d . . . . .
H24A H 0.753416 0.559186 0.217715 0.082 Uiso 1 1 calc R U . . .
H24B H 0.877876 0.553804 0.218515 0.082 Uiso 1 1 calc R U . . .
H24C H 0.816530 0.514595 0.266883 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8316(2) 0.39431(16) 0.15473(17) 0.0487(6) Uani 1 1 d . . . . .
H25A H 0.845456 0.382937 0.201382 0.073 Uiso 1 1 calc R U . . .
H25B H 0.904527 0.428152 0.155593 0.073 Uiso 1 1 calc R U . . .
H25C H 0.800415 0.341658 0.110067 0.073 Uiso 1 1 calc R U . . .
C26 C 0.65271(19) 0.25995(13) 0.15046(12) 0.0344(4) Uani 1 1 d . . . . .
C27 C 0.6336(2) 0.20068(14) 0.07826(14) 0.0402(5) Uani 1 1 d . . . . .
C28 C 0.6747(2) 0.13447(16) 0.07461(15) 0.0475(6) Uani 1 1 d . . . . .
H28A H 0.662390 0.094405 0.026094 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7332(3) 0.12546(16) 0.13987(16) 0.0500(6) Uani 1 1 d . . . . .
H29A H 0.759524 0.079146 0.136217 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7531(2) 0.18430(16) 0.21058(15) 0.0474(6) Uani 1 1 d . . . . .
H30A H 0.794125 0.178331 0.255434 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7141(2) 0.25212(14) 0.21737(13) 0.0390(5) Uani 1 1 d . . . . .
C32 C 0.5670(2) 0.20687(17) 0.00461(14) 0.0474(6) Uani 1 1 d . . . . .
H32A H 0.557263 0.262923 0.017957 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6308(3) 0.1979(2) -0.05227(17) 0.0611(7) Uani 1 1 d . . . . .
H33A H 0.589234 0.208477 -0.095986 0.092 Uiso 1 1 calc R U . . .
H33B H 0.634560 0.141309 -0.070057 0.092 Uiso 1 1 calc R U . . .
H33C H 0.709457 0.238031 -0.027027 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4467(3) 0.1410(2) -0.03404(17) 0.0665(8) Uani 1 1 d . . . . .
H34A H 0.405486 0.146207 -0.081153 0.100 Uiso 1 1 calc R U . . .
H34B H 0.403333 0.149194 0.000551 0.100 Uiso 1 1 calc R U . . .
H34C H 0.454174 0.085509 -0.046281 0.100 Uiso 1 1 calc R U . . .
C35 C 0.7326(2) 0.31441(15) 0.29537(14) 0.0476(6) Uani 1 1 d . . . . .
H35A H 0.729491 0.367650 0.289684 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6348(3) 0.28497(19) 0.32242(16) 0.0582(7) Uani 1 1 d . . . . .
H36A H 0.645625 0.327265 0.371491 0.087 Uiso 1 1 calc R U . . .
H36B H 0.635413 0.232694 0.328554 0.087 Uiso 1 1 calc R U . . .
H36C H 0.560454 0.276072 0.284560 0.087 Uiso 1 1 calc R U . . .
C37 C 0.8501(3) 0.3334(2) 0.35554(18) 0.0715(9) Uani 1 1 d . . . . .
H37A H 0.860800 0.378907 0.402575 0.107 Uiso 1 1 calc R U . . .
H37B H 0.911650 0.349895 0.336402 0.107 Uiso 1 1 calc R U . . .
H37C H 0.853022 0.283734 0.366202 0.107 Uiso 1 1 calc R U . . .
C38 C 0.6832(5) 0.7928(4) 0.4376(3) 0.0440(11) Uani 0.670(3) 1 d . . P C 1
C39 C 0.6708(5) 0.8435(3) 0.5033(2) 0.0490(8) Uani 0.670(3) 1 d . . P C 1
C40 C 0.7233(6) 0.9289(3) 0.5294(3) 0.0663(10) Uani 0.670(3) 1 d . . P C 1
H40A H 0.715782 0.964278 0.573683 0.080 Uiso 0.670(3) 1 calc R U P C 1
C41 C 0.7868(7) 0.9639(3) 0.4925(3) 0.0785(18) Uani 0.670(3) 1 d . . P C 1
H41A H 0.821341 1.022603 0.511312 0.094 Uiso 0.670(3) 1 calc R U P C 1
C42 C 0.7994(6) 0.9138(3) 0.4287(3) 0.0663(10) Uani 0.670(3) 1 d . . P C 1
H42A H 0.844003 0.938040 0.404284 0.080 Uiso 0.670(3) 1 calc R U P C 1
C43 C 0.7478(4) 0.8280(3) 0.3996(3) 0.0490(8) Uani 0.670(3) 1 d . . P C 1
C44 C 0.5993(5) 0.8078(3) 0.5446(3) 0.0561(8) Uani 0.670(3) 1 d . . P C 1
H44A H 0.585170 0.746480 0.525744 0.067 Uiso 0.670(3) 1 calc R U P C 1
C45 C 0.4817(6) 0.8207(4) 0.5261(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H45A H 0.441512 0.797074 0.470640 0.115 Uiso 0.670(3) 1 calc R U P C 1
H45B H 0.492813 0.880363 0.546313 0.115 Uiso 0.670(3) 1 calc R U P C 1
H45C H 0.435388 0.792936 0.549642 0.115 Uiso 0.670(3) 1 calc R U P C 1
C46 C 0.6604(6) 0.8437(4) 0.6307(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H46A H 0.613140 0.815724 0.653624 0.115 Uiso 0.670(3) 1 calc R U P C 1
H46B H 0.671776 0.903405 0.651177 0.115 Uiso 0.670(3) 1 calc R U P C 1
H46C H 0.735667 0.835162 0.642948 0.115 Uiso 0.670(3) 1 calc R U P C 1
C47 C 0.7533(5) 0.7743(3) 0.3247(3) 0.0561(8) Uani 0.670(3) 1 d . . P C 1
H47A H 0.740495 0.716969 0.324543 0.067 Uiso 0.670(3) 1 calc R U P C 1
C48 C 0.6723(6) 0.7653(5) 0.2515(4) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H48A H 0.592774 0.746860 0.250087 0.115 Uiso 0.670(3) 1 calc R U P C 1
H48B H 0.681656 0.724178 0.209373 0.115 Uiso 0.670(3) 1 calc R U P C 1
H48C H 0.688433 0.819064 0.246172 0.115 Uiso 0.670(3) 1 calc R U P C 1
C49 C 0.8692(5) 0.8007(4) 0.3162(3) 0.0767(8) Uani 0.670(3) 1 d . . P C 1
H49A H 0.928711 0.795765 0.356322 0.115 Uiso 0.670(3) 1 calc R U P C 1
H49B H 0.888854 0.858677 0.320706 0.115 Uiso 0.670(3) 1 calc R U P C 1
H49C H 0.865236 0.764937 0.266004 0.115 Uiso 0.670(3) 1 calc R U P C 1
C38A C 0.7197(12) 0.7925(9) 0.4269(8) 0.0440(11) Uani 0.330(3) 1 d . . P C 2
C39A C 0.7192(9) 0.8497(6) 0.4936(6) 0.0490(8) Uani 0.330(3) 1 d . . P C 2
C40A C 0.7891(12) 0.9332(6) 0.5204(6) 0.0663(10) Uani 0.330(3) 1 d . . P C 2
H40B H 0.790401 0.973454 0.565532 0.080 Uiso 0.330(3) 1 calc R U P C 2
C41A C 0.8561(11) 0.9560(7) 0.4800(6) 0.065(3) Uani 0.330(3) 1 d . . P C 2
H41B H 0.905888 1.011885 0.499226 0.078 Uiso 0.330(3) 1 calc R U P C 2
C42A C 0.8527(12) 0.9005(6) 0.4133(6) 0.0663(10) Uani 0.330(3) 1 d . . P C 2
H42B H 0.898144 0.919206 0.386611 0.080 Uiso 0.330(3) 1 calc R U P C 2
C43A C 0.7840(9) 0.8168(6) 0.3831(6) 0.0490(8) Uani 0.330(3) 1 d . . P C 2
C44A C 0.6416(10) 0.8235(6) 0.5374(6) 0.0561(8) Uani 0.330(3) 1 d . . P C 2
H44B H 0.612250 0.761309 0.516003 0.067 Uiso 0.330(3) 1 calc R U P C 2
C45A C 0.5333(12) 0.8526(8) 0.5273(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H45D H 0.495249 0.841310 0.473257 0.115 Uiso 0.330(3) 1 calc R U P C 2
H45E H 0.557470 0.912489 0.557411 0.115 Uiso 0.330(3) 1 calc R U P C 2
H45F H 0.479163 0.822417 0.544966 0.115 Uiso 0.330(3) 1 calc R U P C 2
C46A C 0.7079(12) 0.8526(9) 0.6250(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H46D H 0.772279 0.830608 0.633091 0.115 Uiso 0.330(3) 1 calc R U P C 2
H46E H 0.654942 0.831910 0.648520 0.115 Uiso 0.330(3) 1 calc R U P C 2
H46F H 0.738013 0.913536 0.648431 0.115 Uiso 0.330(3) 1 calc R U P C 2
C47A C 0.7753(11) 0.7560(6) 0.3076(6) 0.0561(8) Uani 0.330(3) 1 d . . P C 2
H47B H 0.754348 0.698740 0.307731 0.067 Uiso 0.330(3) 1 calc R U P C 2
C48A C 0.6409(13) 0.7711(11) 0.2543(10) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H48D H 0.578551 0.752075 0.271960 0.115 Uiso 0.330(3) 1 calc R U P C 2
H48E H 0.617840 0.738853 0.199482 0.115 Uiso 0.330(3) 1 calc R U P C 2
H48F H 0.656075 0.830204 0.263642 0.115 Uiso 0.330(3) 1 calc R U P C 2
C49A C 0.8772(11) 0.7697(8) 0.2827(7) 0.0767(8) Uani 0.330(3) 1 d . . P C 2
H49D H 0.865527 0.720293 0.238634 0.115 Uiso 0.330(3) 1 calc R U P C 2
H49E H 0.947387 0.779682 0.324770 0.115 Uiso 0.330(3) 1 calc R U P C 2
H49F H 0.885393 0.818034 0.268498 0.115 Uiso 0.330(3) 1 calc R U P C 2
C50 C 0.6516(2) 0.64127(13) 0.40927(12) 0.0356(5) Uani 1 1 d . . . . .
C51 C 0.7638(2) 0.64368(15) 0.46638(13) 0.0414(5) Uani 1 1 d . . . . .
C52 C 0.8556(3) 0.7305(2) 0.5107(2) 0.0914(14) Uani 1 1 d . . . . .
H52A H 0.823378 0.768149 0.539865 0.137 Uiso 1 1 calc R U . . .
H52B H 0.878642 0.751889 0.474659 0.137 Uiso 1 1 calc R U . . .
H52C H 0.923316 0.726801 0.545782 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8247(3) 0.5917(3) 0.42501(18) 0.0807(12) Uani 1 1 d . . . . .
H53A H 0.847380 0.614925 0.389896 0.121 Uiso 1 1 calc R U . . .
H53B H 0.772193 0.534294 0.396059 0.121 Uiso 1 1 calc R U . . .
H53C H 0.893784 0.592352 0.462399 0.121 Uiso 1 1 calc R U . . .
C54 C 0.7334(3) 0.6154(2) 0.52639(15) 0.0571(7) Uani 1 1 d . . . . .
H54A H 0.699488 0.653199 0.553739 0.086 Uiso 1 1 calc R U . . .
H54B H 0.803517 0.615875 0.562661 0.086 Uiso 1 1 calc R U . . .
H54C H 0.677429 0.558852 0.501365 0.086 Uiso 1 1 calc R U . . .
C55 C 0.5569(3) 0.48675(16) 0.35585(17) 0.0633(8) Uani 1 1 d D . . . .
H55A H 0.555477 0.456048 0.304172 0.076 Uiso 0.744(3) 1 calc R U P D 1
H55B H 0.629435 0.489743 0.392810 0.076 Uiso 0.744(3) 1 calc R U P D 1
H55C H 0.601768 0.484323 0.404142 0.076 Uiso 0.256(3) 1 calc R U P D 2
H55D H 0.579531 0.456934 0.313608 0.076 Uiso 0.256(3) 1 calc R U P D 2
N7 N 0.3441(2) 0.3515(2) 0.23310(16) 0.0386(6) Uani 0.744(3) 1 d . . P D 1
C56 C 0.4619(3) 0.4366(2) 0.36711(19) 0.0477(8) Uani 0.744(3) 1 d D . P D 1
H56A H 0.457152 0.467579 0.416775 0.057 Uiso 0.744(3) 1 calc R U P D 1
H56B H 0.476296 0.384887 0.368717 0.057 Uiso 0.744(3) 1 calc R U P D 1
C57 C 0.3484(3) 0.4146(2) 0.3040(2) 0.0462(8) Uani 0.744(3) 1 d D . P D 1
H57A H 0.283392 0.392431 0.318917 0.055 Uiso 0.744(3) 1 calc R U P D 1
H57B H 0.340872 0.465081 0.295055 0.055 Uiso 0.744(3) 1 calc R U P D 1
N7A N 0.3451(8) 0.3128(6) 0.2332(5) 0.0386(6) Uani 0.256(3) 1 d . . P D 2
C56A C 0.4292(4) 0.4569(5) 0.3381(6) 0.0477(8) Uani 0.256(3) 1 d D . P D 2
H56C H 0.416081 0.488116 0.384409 0.057 Uiso 0.256(3) 1 calc R U P D 2
H56D H 0.393913 0.475532 0.297881 0.057 Uiso 0.256(3) 1 calc R U P D 2
C57A C 0.3590(8) 0.3679(5) 0.3132(6) 0.0462(8) Uani 0.256(3) 1 d D . P D 2
H57C H 0.281338 0.365162 0.315469 0.055 Uiso 0.256(3) 1 calc R U P D 2
H57D H 0.396016 0.345490 0.349778 0.055 Uiso 0.256(3) 1 calc R U P D 2
C58 C 0.2528(2) 0.28304(17) 0.17760(13) 0.0420(5) Uani 1 1 d . . . . .
C59 C 0.1305(2) 0.25875(15) 0.18212(14) 0.0409(5) Uani 1 1 d . . . . .
C60 C 0.1321(3) 0.2261(2) 0.24545(19) 0.0657(8) Uani 1 1 d . . . . .
H60A H 0.192643 0.266780 0.293451 0.098 Uiso 1 1 calc R U . . .
H60B H 0.147923 0.173326 0.231837 0.098 Uiso 1 1 calc R U . . .
H60C H 0.056833 0.217250 0.251715 0.098 Uiso 1 1 calc R U . . .
C61 C 0.0375(2) 0.19217(18) 0.10867(17) 0.0541(7) Uani 1 1 d . . . . .
H61A H 0.035723 0.210241 0.066251 0.081 Uiso 1 1 calc R U . . .
H61B H -0.038014 0.183477 0.114615 0.081 Uiso 1 1 calc R U . . .
H61C H 0.054941 0.139986 0.097917 0.081 Uiso 1 1 calc R U . . .
C62 C 0.0904(3) 0.33490(18) 0.19661(19) 0.0571(7) Uani 1 1 d . . . . .
H62A H 0.082743 0.351699 0.153080 0.086 Uiso 1 1 calc R U . . .
H62B H 0.147272 0.380770 0.243073 0.086 Uiso 1 1 calc R U . . .
H62C H 0.015361 0.320997 0.202963 0.086 Uiso 1 1 calc R U . . .
C63 C 0.21909(19) 0.17342(15) 0.05111(13) 0.0379(5) Uani 1 1 d . . . . .
C64 C 0.2177(2) 0.09583(15) 0.05503(14) 0.0413(5) Uani 1 1 d . . . . .
C65 C 0.1655(2) 0.02512(16) -0.01185(16) 0.0482(6) Uani 1 1 d . . . . .
H65A H 0.163475 -0.027597 -0.009883 0.058 Uiso 1 1 calc R U . . .
C66 C 0.1163(2) 0.02979(18) -0.08162(16) 0.0534(6) Uani 1 1 d . . . . .
H66A H 0.080574 -0.019317 -0.126920 0.064 Uiso 1 1 calc R U . . .
C67 C 0.1195(2) 0.10605(17) -0.08471(15) 0.0507(6) Uani 1 1 d . . . . .
H67A H 0.085983 0.108940 -0.132670 0.061 Uiso 1 1 calc R U . . .
C68 C 0.1704(2) 0.17872(16) -0.01968(14) 0.0443(5) Uani 1 1 d . . . . .
C69 C 0.2770(2) 0.08962(16) 0.13054(15) 0.0463(6) Uani 1 1 d . . . . .
H69A H 0.280775 0.139693 0.172779 0.056 Uiso 1 1 calc R U . . .
C70 C 0.2129(3) 0.0131(2) 0.1401(2) 0.0733(9) Uani 1 1 d . . . . .
H70A H 0.252023 0.015317 0.191092 0.110 Uiso 1 1 calc R U . . .
H70B H 0.212052 -0.037097 0.101314 0.110 Uiso 1 1 calc R U . . .
H70C H 0.133258 0.011775 0.133972 0.110 Uiso 1 1 calc R U . . .
C71 C 0.4011(2) 0.09197(19) 0.13958(16) 0.0542(6) Uani 1 1 d . . . . .
H71A H 0.445024 0.145007 0.140472 0.081 Uiso 1 1 calc R U . . .
H71B H 0.400548 0.046025 0.096572 0.081 Uiso 1 1 calc R U . . .
H71C H 0.437336 0.086376 0.187496 0.081 Uiso 1 1 calc R U . . .
C72 C 0.1765(3) 0.26257(18) -0.02470(16) 0.0576(7) Uani 1 1 d . . . . .
H72A H 0.193647 0.303549 0.027827 0.069 Uiso 1 1 calc R U . . .
C73 C 0.0622(4) 0.2613(3) -0.0768(3) 0.0980(14) Uani 1 1 d . . . . .
H73A H 0.067254 0.318040 -0.073088 0.147 Uiso 1 1 calc R U . . .
H73B H -0.000882 0.239265 -0.061001 0.147 Uiso 1 1 calc R U . . .
H73C H 0.047073 0.225920 -0.129768 0.147 Uiso 1 1 calc R U . . .
C74 C 0.2753(4) 0.2922(2) -0.0507(2) 0.0831(11) Uani 1 1 d . . . . .
H74A H 0.278938 0.346640 -0.052883 0.125 Uiso 1 1 calc R U . . .
H74B H 0.262073 0.252079 -0.101455 0.125 Uiso 1 1 calc R U . . .
H74C H 0.348515 0.296749 -0.014373 0.125 Uiso 1 1 calc R U . . .
C1T C 0.8371(4) 0.0995(3) 0.3772(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H1TA H 0.903122 0.134824 0.421427 0.068 Uiso 0.753(3) 1 calc R U P E 1
C2T C 0.7300(4) 0.1017(2) 0.3773(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H2TA H 0.722623 0.137261 0.421574 0.068 Uiso 0.753(3) 1 calc R U P E 1
C3T C 0.6334(4) 0.0526(2) 0.3137(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H3TA H 0.558900 0.054654 0.312656 0.068 Uiso 0.753(3) 1 calc R U P E 1
C4T C 0.6476(5) -0.0010(3) 0.2498(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H4TA H 0.581316 -0.036475 0.205851 0.068 Uiso 0.753(3) 1 calc R U P E 1
C5T C 0.7536(4) -0.0032(3) 0.2498(3) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
H5TA H 0.760646 -0.039133 0.205593 0.068 Uiso 0.753(3) 1 calc R U P E 1
C6T C 0.8525(4) 0.0469(2) 0.3140(2) 0.0569(4) Uani 0.753(3) 1 d . . P E 1
C7T C 0.9697(5) 0.0447(3) 0.3153(3) 0.0700(12) Uani 0.753(3) 1 d . . P E 1
H7TA H 1.018440 0.055510 0.367341 0.105 Uiso 0.753(3) 1 calc R U P E 1
H7TB H 1.004614 0.087416 0.298898 0.105 Uiso 0.753(3) 1 calc R U P E 1
H7TC H 0.963056 -0.010199 0.280630 0.105 Uiso 0.753(3) 1 calc R U P E 1
C1TA C 0.8080(13) -0.0110(7) 0.2444(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H1TB H 0.781359 -0.052396 0.194258 0.068 Uiso 0.247(3) 1 calc R U P E 2
C2TA C 0.9215(15) 0.0199(9) 0.2885(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H2TB H 0.975106 0.001322 0.267904 0.068 Uiso 0.247(3) 1 calc R U P E 2
C3TA C 0.9625(12) 0.0787(7) 0.3638(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H3TB H 1.042250 0.100269 0.394845 0.068 Uiso 0.247(3) 1 calc R U P E 2
C4TA C 0.8831(12) 0.1023(9) 0.3891(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H4TB H 0.908486 0.141800 0.440047 0.068 Uiso 0.247(3) 1 calc R U P E 2
C5TA C 0.7667(13) 0.0735(7) 0.3468(7) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
H5TB H 0.712911 0.091188 0.367868 0.068 Uiso 0.247(3) 1 calc R U P E 2
C6TA C 0.7323(14) 0.0191(8) 0.2740(8) 0.0569(4) Uani 0.247(3) 1 d . . P E 2
C7TA C 0.6099(14) 0.0056(11) 0.2345(9) 0.0700(12) Uani 0.247(3) 1 d . . P E 2
H7TD H 0.563681 -0.051673 0.222624 0.105 Uiso 0.247(3) 1 calc R U P E 2
H7TE H 0.600804 0.014859 0.187074 0.105 Uiso 0.247(3) 1 calc R U P E 2
H7TF H 0.583532 0.044467 0.267584 0.105 Uiso 0.247(3) 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N5 2.041(2) . ?
Mg1 N1 2.053(2) . ?
Mg1 N6 2.055(2) . ?
Mg1 N2 2.083(3) . ?
Mg1 N2A 2.093(5) . ?
Mg1 C50 2.487(2) . ?
Mg1 C13 2.488(3) . ?
Mg2 N8 2.038(2) . ?
Mg2 N3 2.045(2) . ?
Mg2 N4 2.0606(19) . ?
Mg2 N7 2.066(3) . ?
Mg2 N7A 2.101(9) . ?
Mg2 C58 2.482(2) . ?
Mg2 C21 2.488(2) . ?
N1 C13 1.328(3) . ?
N1 C1A 1.390(4) . ?
N1 C1 1.584(12) . ?
N3 C21 1.331(3) . ?
N3 C20 1.431(3) . ?
N4 C21 1.340(3) . ?
N4 C26 1.417(3) . ?
N5 C50 1.334(3) . ?
N5 C38 1.398(7) . ?
N5 C38A 1.548(15) . ?
N6 C50 1.331(3) . ?
N6 C55 1.453(3) . ?
N8 C58 1.349(3) . ?
N8 C63 1.413(3) . ?
C1 C6 1.386(16) . ?
C1 C2 1.403(17) . ?
C2 C3 1.391(15) . ?
C2 C7 1.494(16) . ?
C3 C4 1.348(19) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(15) . ?
C5 H5A 0.9500 . ?
C6 C10 1.559(16) . ?
C7 C8 1.507(17) . ?
C7 C9 1.555(19) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.39(3) . ?
C10 C12 1.81(3) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1A C6A 1.411(5) . ?
C1A C2A 1.415(5) . ?
C2A C3A 1.388(5) . ?
C2A C7A 1.513(5) . ?
C3A C4A 1.375(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.386(6) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.396(5) . ?
C5A H5AA 0.9500 . ?
C6A C10A 1.515(5) . ?
C7A C8A 1.527(6) . ?
C7A C9A 1.534(6) . ?
C7A H7AA 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C12A 1.529(9) . ?
C10A C11A 1.540(9) . ?
C10A H10B 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 N2 1.325(4) . ?
C13 N2A 1.430(6) . ?
C13 C14 1.559(3) . ?
C14 C16 1.515(4) . ?
C14 C15 1.521(5) . ?
C14 C17 1.541(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N2 C18 1.450(5) . ?
C18 C19 1.541(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5049(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N2A C18A 1.462(8) . ?
C18A C19A 1.484(4) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20 1.481(2) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.542(3) . ?
C22 C25 1.521(3) . ?
C22 C23 1.533(3) . ?
C22 C24 1.541(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.408(3) . ?
C26 C27 1.409(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.524(3) . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.391(3) . ?
C30 H30A 0.9500 . ?
C31 C35 1.517(3) . ?
C32 C34 1.529(4) . ?
C32 C33 1.537(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.528(4) . ?
C35 C37 1.529(4) . ?
C35 H35A 1.0000 . ?
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 C39 1.405(7) . ?
C38 C43 1.417(7) . ?
C39 C40 1.388(6) . ?
C39 C44 1.530(6) . ?
C40 C41 1.391(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.373(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(6) . ?
C42 H42A 0.9500 . ?
C43 C47 1.523(6) . ?
C44 C46 1.519(8) . ?
C44 C45 1.527(8) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.472(9) . ?
C47 C49 1.512(8) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38A C39A 1.399(16) . ?
C38A C43A 1.428(14) . ?
C39A C40A 1.407(14) . ?
C39A C44A 1.556(13) . ?
C40A C41A 1.388(17) . ?
C40A H40B 0.9500 . ?
C41A C42A 1.365(16) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.399(14) . ?
C42A H42B 0.9500 . ?
C43A C47A 1.508(13) . ?
C44A C45A 1.562(18) . ?
C44A C46A 1.563(17) . ?
C44A H44B 1.0000 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A C49A 1.496(16) . ?
C47A C48A 1.88(2) . ?
C47A H47B 1.0000 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 C51 1.547(3) . ?
C51 C53 1.521(4) . ?
C51 C54 1.523(3) . ?
C51 C52 1.536(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.446(5) . ?
C55 C56A 1.497(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
N7 C58 1.385(4) . ?
N7 C57 1.481(4) . ?
C56 C57 1.510(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
N7A C58 1.243(9) . ?
N7A C57A 1.519(13) . ?
C56A C57A 1.492(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58 C59 1.551(3) . ?
C59 C61 1.524(4) . ?
C59 C60 1.527(4) . ?
C59 C62 1.530(4) . ?
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 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.409(3) . ?
C63 C64 1.410(3) . ?
C64 C65 1.386(4) . ?
C64 C69 1.528(3) . ?
C65 C66 1.387(4) . ?
C65 H65A 0.9500 . ?
C66 C67 1.376(4) . ?
C66 H66A 0.9500 . ?
C67 C68 1.385(4) . ?
C67 H67A 0.9500 . ?
C68 C72 1.519(4) . ?
C69 C70 1.521(4) . ?
C69 C71 1.527(4) . ?
C69 H69A 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.525(5) . ?
C72 C73 1.531(4) . ?
C72 H72A 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C1T C2T 1.369(7) . ?
C1T C6T 1.403(6) . ?
C1T H1TA 0.9500 . ?
C2T C3T 1.372(6) . ?
C2T H2TA 0.9500 . ?
C3T C4T 1.411(6) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.355(8) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.395(6) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.489(7) . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
C1TA C2TA 1.35(2) . ?
C1TA C6TA 1.37(2) . ?
C1TA H1TB 0.9500 . ?
C2TA C3TA 1.403(18) . ?
C2TA H2TB 0.9500 . ?
C3TA C4TA 1.33(2) . ?
C3TA H3TB 0.9500 . ?
C4TA C5TA 1.376(19) . ?
C4TA H4TB 0.9500 . ?
C5TA C6TA 1.348(19) . ?
C5TA H5TB 0.9500 . ?
C6TA C7TA 1.47(2) . ?
C7TA H7TD 0.9800 . ?
C7TA H7TE 0.9800 . ?
C7TA H7TF 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
N5 Mg1 N1 128.78(10) . . ?
N5 Mg1 N6 64.69(8) . . ?
N1 Mg1 N6 143.23(10) . . ?
N5 Mg1 N2 138.81(12) . . ?
N1 Mg1 N2 63.60(10) . . ?
N6 Mg1 N2 133.39(11) . . ?
N5 Mg1 N2A 154.25(18) . . ?
N1 Mg1 N2A 66.20(16) . . ?
N6 Mg1 N2A 118.05(17) . . ?
N5 Mg1 C50 32.40(8) . . ?
N1 Mg1 C50 148.73(8) . . ?
N6 Mg1 C50 32.33(7) . . ?
N2 Mg1 C50 147.30(10) . . ?
N2A Mg1 C50 143.38(16) . . ?
N5 Mg1 C13 149.56(10) . . ?
N1 Mg1 C13 32.24(8) . . ?
N6 Mg1 C13 145.73(10) . . ?
N2 Mg1 C13 32.19(10) . . ?
N2A Mg1 C13 35.07(16) . . ?
C50 Mg1 C13 178.02(10) . . ?
N8 Mg2 N3 140.40(9) . . ?
N8 Mg2 N4 131.44(8) . . ?
N3 Mg2 N4 64.83(8) . . ?
N8 Mg2 N7 66.81(10) . . ?
N3 Mg2 N7 120.92(11) . . ?
N4 Mg2 N7 148.18(10) . . ?
N8 Mg2 N7A 59.7(3) . . ?
N3 Mg2 N7A 138.6(3) . . ?
N4 Mg2 N7A 137.6(3) . . ?
N8 Mg2 C58 32.91(8) . . ?
N3 Mg2 C58 140.82(9) . . ?
N4 Mg2 C58 154.33(9) . . ?
N7 Mg2 C58 33.91(10) . . ?
N7A Mg2 C58 30.0(3) . . ?
N8 Mg2 C21 149.11(8) . . ?
N3 Mg2 C21 32.30(7) . . ?
N4 Mg2 C21 32.56(7) . . ?
N7 Mg2 C21 142.88(10) . . ?
N7A Mg2 C21 150.8(3) . . ?
C58 Mg2 C21 173.11(8) . . ?
C13 N1 C1A 126.2(2) . . ?
C13 N1 C1 132.9(5) . . ?
C13 N1 Mg1 92.18(15) . . ?
C1A N1 Mg1 140.8(2) . . ?
C1 N1 Mg1 124.3(5) . . ?
C21 N3 C20 130.3(2) . . ?
C21 N3 Mg2 92.52(15) . . ?
C20 N3 Mg2 136.17(17) . . ?
C21 N4 C26 131.27(18) . . ?
C21 N4 Mg2 91.56(13) . . ?
C26 N4 Mg2 136.91(14) . . ?
C50 N5 C38 133.2(3) . . ?
C50 N5 C38A 122.8(6) . . ?
C50 N5 Mg1 92.56(15) . . ?
C38 N5 Mg1 134.2(3) . . ?
C38A N5 Mg1 139.0(6) . . ?
C50 N6 C55 128.0(2) . . ?
C50 N6 Mg1 92.01(14) . . ?
C55 N6 Mg1 139.97(18) . . ?
C58 N8 C63 130.7(2) . . ?
C58 N8 Mg2 91.94(15) . . ?
C63 N8 Mg2 136.75(15) . . ?
C6 C1 C2 123.6(11) . . ?
C6 C1 N1 125.8(10) . . ?
C2 C1 N1 110.6(9) . . ?
C3 C2 C1 116.9(11) . . ?
C3 C2 C7 122.1(10) . . ?
C1 C2 C7 120.9(10) . . ?
C4 C3 C2 121.8(12) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 120.3(11) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 120.5(12) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C1 C6 C5 116.9(11) . . ?
C1 C6 C10 121.8(10) . . ?
C5 C6 C10 121.2(11) . . ?
C2 C7 C8 112.9(10) . . ?
C2 C7 C9 106.2(10) . . ?
C8 C7 C9 108.9(11) . . ?
C2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C9 C7 H7A 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 109.1(12) . . ?
C11 C10 C12 137.8(14) . . ?
C6 C10 C12 86.7(11) . . ?
C11 C10 H10A 106.2 . . ?
C6 C10 H10A 106.2 . . ?
C12 C10 H10A 106.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C1A C6A 118.8(3) . . ?
N1 C1A C2A 120.3(3) . . ?
C6A C1A C2A 120.2(3) . . ?
C3A C2A C1A 119.1(3) . . ?
C3A C2A C7A 120.6(3) . . ?
C1A C2A C7A 120.3(3) . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3AA 119.5 . . ?
C2A C3A H3AA 119.5 . . ?
C3A C4A C5A 119.9(4) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C4A C5A C6A 121.5(4) . . ?
C4A C5A H5AA 119.3 . . ?
C6A C5A H5AA 119.3 . . ?
C5A C6A C1A 118.2(4) . . ?
C5A C6A C10A 119.5(3) . . ?
C1A C6A C10A 122.2(3) . . ?
C2A C7A C8A 114.4(3) . . ?
C2A C7A C9A 110.2(4) . . ?
C8A C7A C9A 110.2(3) . . ?
C2A C7A H7AA 107.2 . . ?
C8A C7A H7AA 107.2 . . ?
C9A C7A H7AA 107.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C6A C10A C12A 122.5(4) . . ?
C6A C10A C11A 110.7(4) . . ?
C12A C10A C11A 101.6(5) . . ?
C6A C10A H10B 107.0 . . ?
C12A C10A H10B 107.0 . . ?
C11A C10A H10B 107.0 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
N2 C13 N1 110.5(2) . . ?
N1 C13 N2A 110.3(3) . . ?
N2 C13 C14 123.7(2) . . ?
N1 C13 C14 125.7(2) . . ?
N2A C13 C14 117.8(3) . . ?
N2 C13 Mg1 56.87(15) . . ?
N1 C13 Mg1 55.58(12) . . ?
N2A C13 Mg1 57.2(2) . . ?
C14 C13 Mg1 170.8(2) . . ?
C16 C14 C15 105.2(3) . . ?
C16 C14 C17 106.3(2) . . ?
C15 C14 C17 111.6(3) . . ?
C16 C14 C13 113.8(2) . . ?
C15 C14 C13 109.3(2) . . ?
C17 C14 C13 110.6(2) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 N2 C18 126.2(3) . . ?
C13 N2 Mg1 90.94(18) . . ?
C18 N2 Mg1 139.2(2) . . ?
N2 C18 C19 112.1(3) . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 113.6(3) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C13 N2A C18A 129.9(5) . . ?
C13 N2A Mg1 87.7(3) . . ?
C18A N2A Mg1 142.0(4) . . ?
N2A C18A C19A 112.4(6) . . ?
N2A C18A H18C 109.1 . . ?
C19A C18A H18C 109.1 . . ?
N2A C18A H18D 109.1 . . ?
C19A C18A H18D 109.1 . . ?
H18C C18A H18D 107.9 . . ?
C20 C19A C18A 103.2(4) . . ?
C20 C19A H19C 111.1 . . ?
C18A C19A H19C 111.1 . . ?
C20 C19A H19D 111.1 . . ?
C18A C19A H19D 111.1 . . ?
H19C C19A H19D 109.1 . . ?
N3 C20 C19A 131.7(4) . . ?
N3 C20 C19 104.7(3) . . ?
N3 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
N3 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
N3 C20 H20C 104.3 . . ?
C19A C20 H20C 104.3 . . ?
N3 C20 H20D 104.3 . . ?
C19A C20 H20D 104.3 . . ?
H20C C20 H20D 105.6 . . ?
N3 C21 N4 111.0(2) . . ?
N3 C21 C22 122.9(2) . . ?
N4 C21 C22 126.07(18) . . ?
N3 C21 Mg2 55.18(13) . . ?
N4 C21 Mg2 55.88(11) . . ?
C22 C21 Mg2 176.14(15) . . ?
C25 C22 C23 106.93(19) . . ?
C25 C22 C24 106.1(2) . . ?
C23 C22 C24 111.3(2) . . ?
C25 C22 C21 114.52(18) . . ?
C23 C22 C21 109.19(19) . . ?
C24 C22 C21 108.79(18) . . ?
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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.1(2) . . ?
C31 C26 N4 118.62(19) . . ?
C27 C26 N4 120.8(2) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 C32 119.6(2) . . ?
C26 C27 C32 121.6(2) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C26 118.8(2) . . ?
C30 C31 C35 120.7(2) . . ?
C26 C31 C35 120.5(2) . . ?
C27 C32 C34 110.9(2) . . ?
C27 C32 C33 112.5(2) . . ?
C34 C32 C33 109.1(2) . . ?
C27 C32 H32A 108.1 . . ?
C34 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C36 110.4(2) . . ?
C31 C35 C37 113.4(2) . . ?
C36 C35 C37 110.5(2) . . ?
C31 C35 H35A 107.4 . . ?
C36 C35 H35A 107.4 . . ?
C37 C35 H35A 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 124.4(4) . . ?
N5 C38 C43 114.5(4) . . ?
C39 C38 C43 120.9(5) . . ?
C40 C39 C38 117.8(5) . . ?
C40 C39 C44 119.9(4) . . ?
C38 C39 C44 122.3(4) . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C42 C43 C38 118.8(5) . . ?
C42 C43 C47 119.9(4) . . ?
C38 C43 C47 121.2(4) . . ?
C46 C44 C45 109.1(5) . . ?
C46 C44 C39 113.2(4) . . ?
C45 C44 C39 111.4(4) . . ?
C46 C44 H44A 107.7 . . ?
C45 C44 H44A 107.7 . . ?
C39 C44 H44A 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C49 102.3(5) . . ?
C48 C47 C43 120.0(5) . . ?
C49 C47 C43 114.2(5) . . ?
C48 C47 H47A 106.5 . . ?
C49 C47 H47A 106.5 . . ?
C43 C47 H47A 106.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39A C38A C43A 122.4(12) . . ?
C39A C38A N5 111.3(8) . . ?
C43A C38A N5 125.3(10) . . ?
C38A C39A C40A 118.6(10) . . ?
C38A C39A C44A 121.8(9) . . ?
C40A C39A C44A 119.7(9) . . ?
C41A C40A C39A 119.0(10) . . ?
C41A C40A H40B 120.5 . . ?
C39A C40A H40B 120.5 . . ?
C42A C41A C40A 121.9(10) . . ?
C42A C41A H41B 119.0 . . ?
C40A C41A H41B 119.0 . . ?
C41A C42A C43A 121.9(10) . . ?
C41A C42A H42B 119.1 . . ?
C43A C42A H42B 119.1 . . ?
C42A C43A C38A 116.1(10) . . ?
C42A C43A C47A 122.1(9) . . ?
C38A C43A C47A 121.7(10) . . ?
C39A C44A C45A 114.4(9) . . ?
C39A C44A C46A 113.8(9) . . ?
C45A C44A C46A 107.7(9) . . ?
C39A C44A H44B 106.8 . . ?
C45A C44A H44B 106.8 . . ?
C46A C44A H44B 106.8 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C49A C47A C43A 118.6(10) . . ?
C49A C47A C48A 118.9(10) . . ?
C43A C47A C48A 92.5(8) . . ?
C49A C47A H47B 108.6 . . ?
C43A C47A H47B 108.6 . . ?
C48A C47A H47B 108.6 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.4 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
N6 C50 N5 110.6(2) . . ?
N6 C50 C51 123.3(2) . . ?
N5 C50 C51 126.0(2) . . ?
N6 C50 Mg1 55.66(12) . . ?
N5 C50 Mg1 55.04(12) . . ?
C51 C50 Mg1 178.03(16) . . ?
C53 C51 C54 112.8(2) . . ?
C53 C51 C52 104.2(3) . . ?
C54 C51 C52 105.9(2) . . ?
C53 C51 C50 110.9(2) . . ?
C54 C51 C50 108.5(2) . . ?
C52 C51 C50 114.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N6 120.0(3) . . ?
N6 C55 C56A 95.6(4) . . ?
C56 C55 H55A 107.3 . . ?
N6 C55 H55A 107.3 . . ?
C56 C55 H55B 107.3 . . ?
N6 C55 H55B 107.3 . . ?
H55A C55 H55B 106.9 . . ?
N6 C55 H55C 112.6 . . ?
C56A C55 H55C 112.6 . . ?
N6 C55 H55D 112.6 . . ?
C56A C55 H55D 112.6 . . ?
H55C C55 H55D 110.1 . . ?
C58 N7 C57 130.2(3) . . ?
C58 N7 Mg2 89.74(17) . . ?
C57 N7 Mg2 139.5(2) . . ?
C55 C56 C57 111.4(3) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
N7 C57 C56 109.5(3) . . ?
N7 C57 H57A 109.8 . . ?
C56 C57 H57A 109.8 . . ?
N7 C57 H57B 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C58 N7A C57A 124.0(8) . . ?
C58 N7A Mg2 92.2(5) . . ?
C57A N7A Mg2 129.8(6) . . ?
C57A C56A C55 123.9(7) . . ?
C57A C56A H56C 106.4 . . ?
C55 C56A H56C 106.4 . . ?
C57A C56A H56D 106.4 . . ?
C55 C56A H56D 106.4 . . ?
H56C C56A H56D 106.4 . . ?
C56A C57A N7A 114.3(8) . . ?
C56A C57A H57C 108.7 . . ?
N7A C57A H57C 108.7 . . ?
C56A C57A H57D 108.7 . . ?
N7A C57A H57D 108.7 . . ?
H57C C57A H57D 107.6 . . ?
N7A C58 N8 105.4(4) . . ?
N8 C58 N7 111.5(2) . . ?
N7A C58 C59 124.9(5) . . ?
N8 C58 C59 125.1(2) . . ?
N7 C58 C59 122.9(2) . . ?
N7A C58 Mg2 57.8(4) . . ?
N8 C58 Mg2 55.15(12) . . ?
N7 C58 Mg2 56.35(14) . . ?
C59 C58 Mg2 174.43(17) . . ?
C61 C59 C60 107.2(2) . . ?
C61 C59 C62 105.1(2) . . ?
C60 C59 C62 110.7(2) . . ?
C61 C59 C58 114.3(2) . . ?
C60 C59 C58 110.4(2) . . ?
C62 C59 C58 109.1(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 120.4(2) . . ?
C68 C63 N8 118.7(2) . . ?
C64 C63 N8 120.5(2) . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 C69 120.3(2) . . ?
C63 C64 C69 121.1(2) . . ?
C64 C65 C66 121.3(2) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C67 C66 C65 119.5(2) . . ?
C67 C66 H66A 120.2 . . ?
C65 C66 H66A 120.2 . . ?
C66 C67 C68 121.7(2) . . ?
C66 C67 H67A 119.2 . . ?
C68 C67 H67A 119.2 . . ?
C67 C68 C63 118.5(2) . . ?
C67 C68 C72 120.8(2) . . ?
C63 C68 C72 120.6(2) . . ?
C70 C69 C71 109.8(2) . . ?
C70 C69 C64 113.8(2) . . ?
C71 C69 C64 110.4(2) . . ?
C70 C69 H69A 107.5 . . ?
C71 C69 H69A 107.5 . . ?
C64 C69 H69A 107.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C74 110.4(3) . . ?
C68 C72 C73 112.6(3) . . ?
C74 C72 C73 110.7(3) . . ?
C68 C72 H72A 107.7 . . ?
C74 C72 H72A 107.7 . . ?
C73 C72 H72A 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C2T C1T C6T 122.2(4) . . ?
C2T C1T H1TA 118.9 . . ?
C6T C1T H1TA 118.9 . . ?
C1T C2T C3T 120.1(4) . . ?
C1T C2T H2TA 119.9 . . ?
C3T C2T H2TA 119.9 . . ?
C2T C3T C4T 118.3(4) . . ?
C2T C3T H3TA 120.9 . . ?
C4T C3T H3TA 120.9 . . ?
C5T C4T C3T 121.5(5) . . ?
C5T C4T H4TA 119.2 . . ?
C3T C4T H4TA 119.2 . . ?
C4T C5T C6T 120.7(5) . . ?
C4T C5T H5TA 119.6 . . ?
C6T C5T H5TA 119.6 . . ?
C5T C6T C1T 117.2(4) . . ?
C5T C6T C7T 121.5(4) . . ?
C1T C6T C7T 121.3(4) . . ?
C6T C7T H7TA 109.5 . . ?
C6T C7T H7TB 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
C6T C7T H7TC 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C2TA C1TA C6TA 118.2(13) . . ?
C2TA C1TA H1TB 120.9 . . ?
C6TA C1TA H1TB 120.9 . . ?
C1TA C2TA C3TA 122.0(15) . . ?
C1TA C2TA H2TB 119.0 . . ?
C3TA C2TA H2TB 119.0 . . ?
C4TA C3TA C2TA 116.0(13) . . ?
C4TA C3TA H3TB 122.0 . . ?
C2TA C3TA H3TB 122.0 . . ?
C3TA C4TA C5TA 124.6(13) . . ?
C3TA C4TA H4TB 117.7 . . ?
C5TA C4TA H4TB 117.7 . . ?
C6TA C5TA C4TA 117.0(14) . . ?
C6TA C5TA H5TB 121.5 . . ?
C4TA C5TA H5TB 121.5 . . ?
C5TA C6TA C1TA 122.0(14) . . ?
C5TA C6TA C7TA 109.2(14) . . ?
C1TA C6TA C7TA 128.5(14) . . ?
C6TA C7TA H7TD 109.5 . . ?
C6TA C7TA H7TE 109.5 . . ?
H7TD C7TA H7TE 109.5 . . ?
C6TA C7TA H7TF 109.5 . . ?
H7TD C7TA H7TF 109.5 . . ?
H7TE C7TA H7TF 109.5 . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_FO7073_6b
_database_code_depnum_ccdc_archive 'CCDC 2000860'
_audit_update_record             
;
2020-05-03 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H111 Mg2 N12'
_chemical_formula_sum            'C74 H111 Mg2 N12'
_chemical_formula_weight         1217.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6932(2)
_cell_length_b                   30.0479(6)
_cell_length_c                   22.9544(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.733(2)
_cell_angle_gamma                90
_cell_volume                     7194.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    45537
_cell_measurement_theta_min      3.543
_cell_measurement_theta_max      72.724

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             2652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45537
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.543
_diffrn_reflns_theta_max         72.724
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             13716
_reflns_number_gt                11838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+2.7687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13716
_refine_ls_number_parameters     809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.39145(4) 0.50972(2) 0.28210(2) 0.01919(10) Uani 1 1 d . . . . .
Mg2 Mg 0.60027(4) 0.66568(2) 0.31329(2) 0.01878(10) Uani 1 1 d . . . . .
N1 N 0.34436(10) 0.47287(3) 0.34905(5) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.54536(11) 0.49276(4) 0.34776(5) 0.0206(2) Uani 1 1 d . . . . .
N3 N 0.51326(11) 0.44799(4) 0.42912(5) 0.0232(2) Uani 1 1 d . . . . .
N4 N 0.63969(11) 0.70340(3) 0.38891(5) 0.0192(2) Uani 1 1 d . . . . .
N5 N 0.44310(11) 0.67938(4) 0.34634(5) 0.0191(2) Uani 1 1 d . . . . .
N6 N 0.46484(11) 0.72338(4) 0.43462(5) 0.0219(2) Uani 1 1 d . . . . .
N7 N 0.37036(11) 0.50609(4) 0.19115(5) 0.0207(2) Uani 1 1 d . . . . .
N8 N 0.30496(11) 0.56397(3) 0.23809(5) 0.0189(2) Uani 1 1 d . . . . .
N9 N 0.28858(12) 0.57010(4) 0.13284(5) 0.0236(2) Uani 1 1 d . . . . .
N10 N 0.68663(11) 0.61305(3) 0.28233(5) 0.0195(2) Uani 1 1 d . . . . .
N11 N 0.61779(11) 0.67348(4) 0.22732(5) 0.0193(2) Uani 1 1 d . . . . .
N12 N 0.70039(12) 0.61327(4) 0.17981(5) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.24670(13) 0.44179(4) 0.35228(6) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.13477(13) 0.45800(5) 0.36738(6) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.02988(15) 0.42982(5) 0.36363(7) 0.0307(3) Uani 1 1 d . . . . .
H3A H -0.046146 0.440902 0.373402 0.037 Uiso 1 1 calc R U . . .
C4 C 0.03453(15) 0.38601(5) 0.34593(7) 0.0337(3) Uani 1 1 d . . . . .
H4A H -0.037554 0.367068 0.343563 0.040 Uiso 1 1 calc R U . . .
C5 C 0.14479(15) 0.37017(5) 0.33179(7) 0.0314(3) Uani 1 1 d . . . . .
H5A H 0.148123 0.339906 0.320240 0.038 Uiso 1 1 calc R U . . .
C6 C 0.25192(14) 0.39713(4) 0.33388(6) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.12491(14) 0.50628(5) 0.38573(7) 0.0268(3) Uani 1 1 d . . . . .
H7A H 0.212826 0.519504 0.393235 0.032 Uiso 1 1 calc R U . . .
C8 C 0.03979(16) 0.53247(5) 0.33533(8) 0.0349(4) Uani 1 1 d . . . . .
H8A H 0.078420 0.532519 0.300379 0.052 Uiso 1 1 calc R U . . .
H8B H 0.031344 0.563156 0.348410 0.052 Uiso 1 1 calc R U . . .
H8C H -0.045124 0.518581 0.324793 0.052 Uiso 1 1 calc R U . . .
C9 C 0.07619(18) 0.51032(6) 0.44309(8) 0.0404(4) Uani 1 1 d . . . . .
H9A H 0.129527 0.492072 0.474351 0.061 Uiso 1 1 calc R U . . .
H9B H -0.012833 0.499996 0.435889 0.061 Uiso 1 1 calc R U . . .
H9C H 0.080544 0.541496 0.455928 0.061 Uiso 1 1 calc R U . . .
C10 C 0.36764(16) 0.37802(5) 0.31456(8) 0.0333(3) Uani 1 1 d . . . . .
H10A H 0.434102 0.401940 0.319023 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3352(2) 0.36371(6) 0.24907(9) 0.0476(4) Uani 1 1 d . . . . .
H11A H 0.301230 0.389224 0.223928 0.071 Uiso 1 1 calc R U . . .
H11B H 0.270721 0.339996 0.243508 0.071 Uiso 1 1 calc R U . . .
H11C H 0.412830 0.352719 0.237763 0.071 Uiso 1 1 calc R U . . .
C12 C 0.42523(19) 0.33908(6) 0.35452(9) 0.0469(4) Uani 1 1 d . . . . .
H12A H 0.439817 0.348118 0.396498 0.070 Uiso 1 1 calc R U . . .
H12B H 0.506906 0.330360 0.345155 0.070 Uiso 1 1 calc R U . . .
H12C H 0.365847 0.313813 0.347499 0.070 Uiso 1 1 calc R U . . .
C13 C 0.46964(13) 0.47018(4) 0.37643(6) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.43187(14) 0.43616(5) 0.47055(6) 0.0273(3) Uani 1 1 d . . . . .
H14A H 0.370458 0.412321 0.453865 0.033 Uiso 1 1 calc R U . . .
H14B H 0.383820 0.462329 0.480103 0.033 Uiso 1 1 calc R U . . .
C15 C 0.52896(15) 0.42000(5) 0.52542(7) 0.0326(3) Uani 1 1 d . . . . .
H15A H 0.488899 0.399383 0.549592 0.039 Uiso 1 1 calc R U . . .
H15B H 0.567829 0.445260 0.550743 0.039 Uiso 1 1 calc R U . . .
C16 C 0.62795(15) 0.39617(5) 0.49807(7) 0.0340(4) Uani 1 1 d . . . . .
H16A H 0.598990 0.365704 0.485254 0.041 Uiso 1 1 calc R U . . .
H16B H 0.711525 0.394329 0.526956 0.041 Uiso 1 1 calc R U . . .
C17 C 0.63815(14) 0.42497(5) 0.44439(7) 0.0312(3) Uani 1 1 d . . . . .
H17A H 0.709464 0.446559 0.455082 0.037 Uiso 1 1 calc R U . . .
H17B H 0.651682 0.406390 0.410699 0.037 Uiso 1 1 calc R U . . .
C18 C 0.66996(13) 0.51002(4) 0.37755(6) 0.0232(3) Uani 1 1 d . . . . .
H18A H 0.738238 0.491040 0.367818 0.028 Uiso 1 1 calc R U . . .
H18B H 0.678002 0.509123 0.421335 0.028 Uiso 1 1 calc R U . . .
C19 C 0.68711(13) 0.55787(4) 0.35805(6) 0.0228(3) Uani 1 1 d . . . . .
H19A H 0.697376 0.581925 0.385555 0.027 Uiso 1 1 calc R U . . .
C20 C 0.68694(13) 0.56508(4) 0.29237(6) 0.0209(3) Uani 1 1 d . . . . .
H20A H 0.764040 0.551427 0.282581 0.025 Uiso 1 1 calc R U . . .
H20B H 0.609946 0.551313 0.266820 0.025 Uiso 1 1 calc R U . . .
C21 C 0.67070(12) 0.63245(4) 0.22893(6) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.80170(16) 0.58003(5) 0.18184(8) 0.0335(3) Uani 1 1 d . . . . .
H22A H 0.773128 0.550146 0.191606 0.040 Uiso 1 1 calc R U . . .
H22B H 0.880396 0.588234 0.211517 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8238(2) 0.58147(6) 0.11857(8) 0.0447(4) Uani 1 1 d . . . . .
H23A H 0.885612 0.605120 0.114316 0.054 Uiso 1 1 calc R U . . .
H23B H 0.855675 0.552535 0.107178 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6917(2) 0.59159(6) 0.08153(8) 0.0475(5) Uani 1 1 d . . . . .
H24A H 0.635871 0.564963 0.077081 0.057 Uiso 1 1 calc R U . . .
H24B H 0.695905 0.602793 0.041452 0.057 Uiso 1 1 calc R U . . .
C25 C 0.64444(18) 0.62748(6) 0.11832(7) 0.0365(4) Uani 1 1 d . . . . .
H25A H 0.676100 0.657253 0.110006 0.044 Uiso 1 1 calc R U . . .
H25B H 0.549626 0.628063 0.110486 0.044 Uiso 1 1 calc R U . . .
C26 C 0.64370(13) 0.70893(4) 0.19127(6) 0.0209(3) Uani 1 1 d . . . . .
C27 C 0.76880(14) 0.72430(5) 0.19400(6) 0.0256(3) Uani 1 1 d . . . . .
C28 C 0.78605(15) 0.76111(5) 0.15956(7) 0.0323(3) Uani 1 1 d . . . . .
H28A H 0.870532 0.771365 0.160551 0.039 Uiso 1 1 calc R U . . .
C29 C 0.68350(16) 0.78301(5) 0.12409(7) 0.0352(4) Uani 1 1 d . . . . .
H29A H 0.697366 0.807976 0.100914 0.042 Uiso 1 1 calc R U . . .
C30 C 0.56045(15) 0.76826(5) 0.12262(7) 0.0311(3) Uani 1 1 d . . . . .
H30A H 0.489827 0.783659 0.098734 0.037 Uiso 1 1 calc R U . . .
C31 C 0.53784(14) 0.73137(4) 0.15534(6) 0.0240(3) Uani 1 1 d . . . . .
C32 C 0.88555(14) 0.70411(5) 0.23563(7) 0.0317(3) Uani 1 1 d . . . . .
H32A H 0.858002 0.676074 0.252659 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9391(2) 0.73570(8) 0.28753(9) 0.0559(5) Uani 1 1 d . . . . .
H33A H 0.872065 0.742490 0.309184 0.084 Uiso 1 1 calc R U . . .
H33B H 0.967890 0.763308 0.271884 0.084 Uiso 1 1 calc R U . . .
H33C H 1.011735 0.721499 0.314705 0.084 Uiso 1 1 calc R U . . .
C34 C 0.99001(18) 0.69245(7) 0.20329(10) 0.0517(5) Uani 1 1 d . . . . .
H34A H 0.955187 0.672685 0.169669 0.078 Uiso 1 1 calc R U . . .
H34B H 1.060241 0.677389 0.230894 0.078 Uiso 1 1 calc R U . . .
H34C H 1.022313 0.719721 0.188361 0.078 Uiso 1 1 calc R U . . .
C35 C 0.40307(14) 0.71555(5) 0.15484(6) 0.0271(3) Uani 1 1 d . . . . .
H35A H 0.406466 0.682422 0.159050 0.033 Uiso 1 1 calc R U . . .
C36 C 0.35564(15) 0.73412(5) 0.20812(7) 0.0325(3) Uani 1 1 d . . . . .
H36A H 0.415897 0.725899 0.245250 0.049 Uiso 1 1 calc R U . . .
H36B H 0.270901 0.721737 0.208225 0.049 Uiso 1 1 calc R U . . .
H36C H 0.349727 0.766611 0.205042 0.049 Uiso 1 1 calc R U . . .
C37 C 0.30596(16) 0.72628(6) 0.09711(7) 0.0373(4) Uani 1 1 d . . . . .
H37A H 0.336890 0.714592 0.062986 0.056 Uiso 1 1 calc R U . . .
H37B H 0.295280 0.758605 0.093120 0.056 Uiso 1 1 calc R U . . .
H37C H 0.223404 0.712520 0.098174 0.056 Uiso 1 1 calc R U . . .
C38 C 0.35111(14) 0.47042(4) 0.14979(6) 0.0230(3) Uani 1 1 d . . . . .
C39 C 0.22797(14) 0.45473(5) 0.12174(6) 0.0251(3) Uani 1 1 d . . . . .
C40 C 0.21839(16) 0.41528(5) 0.08856(7) 0.0305(3) Uani 1 1 d . . . . .
H40A H 0.136125 0.404900 0.068665 0.037 Uiso 1 1 calc R U . . .
C41 C 0.32582(17) 0.39108(5) 0.08408(7) 0.0348(4) Uani 1 1 d . . . . .
H41A H 0.317035 0.363810 0.062621 0.042 Uiso 1 1 calc R U . . .
C42 C 0.44550(16) 0.40677(5) 0.11089(8) 0.0349(3) Uani 1 1 d . . . . .
H42A H 0.519210 0.390231 0.107386 0.042 Uiso 1 1 calc R U . . .
C43 C 0.46073(15) 0.44648(5) 0.14314(7) 0.0293(3) Uani 1 1 d . . . . .
C44 C 0.10774(14) 0.47793(5) 0.13026(7) 0.0270(3) Uani 1 1 d . . . . .
H44A H 0.125141 0.510659 0.131932 0.032 Uiso 1 1 calc R U . . .
C45 C -0.00716(16) 0.46957(5) 0.07845(7) 0.0332(3) Uani 1 1 d . . . . .
H45A H 0.017039 0.476031 0.040559 0.050 Uiso 1 1 calc R U . . .
H45B H -0.078340 0.488947 0.082694 0.050 Uiso 1 1 calc R U . . .
H45C H -0.033744 0.438387 0.078932 0.050 Uiso 1 1 calc R U . . .
C46 C 0.07514(16) 0.46453(6) 0.18940(7) 0.0357(4) Uani 1 1 d . . . . .
H46A H 0.148708 0.470635 0.222283 0.053 Uiso 1 1 calc R U . . .
H46B H 0.054901 0.432701 0.188611 0.053 Uiso 1 1 calc R U . . .
H46C H 0.000899 0.481677 0.195241 0.053 Uiso 1 1 calc R U . . .
C47 C 0.59473(16) 0.46238(6) 0.17189(8) 0.0391(4) Uani 1 1 d . . . . .
H47A H 0.587892 0.494156 0.183767 0.047 Uiso 1 1 calc R U . . .
C48 C 0.68426(18) 0.46086(6) 0.12849(10) 0.0475(5) Uani 1 1 d . . . . .
H48A H 0.645220 0.477073 0.091960 0.071 Uiso 1 1 calc R U . . .
H48B H 0.698680 0.429832 0.118577 0.071 Uiso 1 1 calc R U . . .
H48C H 0.766340 0.474707 0.147082 0.071 Uiso 1 1 calc R U . . .
C49 C 0.6518(2) 0.43625(8) 0.22827(10) 0.0575(5) Uani 1 1 d . . . . .
H49A H 0.596989 0.439588 0.257051 0.086 Uiso 1 1 calc R U . . .
H49B H 0.737731 0.447632 0.245814 0.086 Uiso 1 1 calc R U . . .
H49C H 0.657399 0.404718 0.218269 0.086 Uiso 1 1 calc R U . . .
C50 C 0.31832(12) 0.54741(4) 0.18564(6) 0.0194(3) Uani 1 1 d . . . . .
C51 C 0.32260(17) 0.55488(5) 0.07751(6) 0.0314(3) Uani 1 1 d . . . . .
H51A H 0.278062 0.526773 0.063073 0.038 Uiso 1 1 calc R U . . .
H51B H 0.416273 0.550451 0.083271 0.038 Uiso 1 1 calc R U . . .
C52 C 0.27635(18) 0.59307(6) 0.03452(7) 0.0386(4) Uani 1 1 d . . . . .
H52A H 0.340311 0.617383 0.039580 0.046 Uiso 1 1 calc R U . . .
H52B H 0.257888 0.582803 -0.007486 0.046 Uiso 1 1 calc R U . . .
C53 C 0.15521(18) 0.60782(6) 0.05285(7) 0.0397(4) Uani 1 1 d . . . . .
H53A H 0.083063 0.587457 0.036776 0.048 Uiso 1 1 calc R U . . .
H53B H 0.131012 0.638427 0.038812 0.048 Uiso 1 1 calc R U . . .
C54 C 0.19185(15) 0.60579(5) 0.12100(6) 0.0285(3) Uani 1 1 d . . . . .
H54A H 0.228418 0.634445 0.138064 0.034 Uiso 1 1 calc R U . . .
H54B H 0.116729 0.598329 0.137772 0.034 Uiso 1 1 calc R U . . .
C55 C 0.30310(13) 0.61110(4) 0.25371(6) 0.0208(3) Uani 1 1 d . . . . .
H55A H 0.223441 0.625336 0.231303 0.025 Uiso 1 1 calc R U . . .
H55B H 0.377374 0.626695 0.243898 0.025 Uiso 1 1 calc R U . . .
C56 C 0.30964(13) 0.61334(4) 0.32080(6) 0.0210(3) Uani 1 1 d . . . . .
H56A H 0.384263 0.595553 0.341444 0.025 Uiso 1 1 calc R U . . .
H56B H 0.231777 0.598930 0.328695 0.025 Uiso 1 1 calc R U . . .
C57 C 0.32066(13) 0.65977(4) 0.34878(6) 0.0203(3) Uani 1 1 d . . . . .
H57A H 0.250355 0.678880 0.326933 0.024 Uiso 1 1 calc R U . . .
H57B H 0.312686 0.657686 0.390853 0.024 Uiso 1 1 calc R U . . .
C58 C 0.51416(13) 0.70327(4) 0.39090(6) 0.0183(3) Uani 1 1 d . . . . .
C59 C 0.33505(14) 0.74272(5) 0.42411(7) 0.0296(3) Uani 1 1 d . . . . .
H59A H 0.269479 0.719249 0.422676 0.036 Uiso 1 1 calc R U . . .
H59B H 0.315234 0.759741 0.386261 0.036 Uiso 1 1 calc R U . . .
C60 C 0.34081(16) 0.77329(5) 0.47761(8) 0.0352(4) Uani 1 1 d . . . . .
H60A H 0.366589 0.803802 0.468971 0.042 Uiso 1 1 calc R U . . .
H60B H 0.256960 0.774543 0.489143 0.042 Uiso 1 1 calc R U . . .
C61 C 0.44181(16) 0.75158(6) 0.52610(7) 0.0361(4) Uani 1 1 d . . . . .
H61A H 0.406491 0.725550 0.543474 0.043 Uiso 1 1 calc R U . . .
H61B H 0.477131 0.772965 0.558342 0.043 Uiso 1 1 calc R U . . .
C62 C 0.54307(14) 0.73753(5) 0.49252(6) 0.0274(3) Uani 1 1 d . . . . .
H62A H 0.599745 0.762715 0.487867 0.033 Uiso 1 1 calc R U . . .
H62B H 0.595877 0.712694 0.513033 0.033 Uiso 1 1 calc R U . . .
C63 C 0.73364(13) 0.73546(4) 0.41257(6) 0.0197(3) Uani 1 1 d . . . . .
C64 C 0.85536(13) 0.71890(5) 0.44206(6) 0.0227(3) Uani 1 1 d . . . . .
C65 C 0.95311(14) 0.74906(5) 0.46370(7) 0.0293(3) Uani 1 1 d . . . . .
H65A H 1.034714 0.738301 0.483893 0.035 Uiso 1 1 calc R U . . .
C66 C 0.93386(15) 0.79455(5) 0.45638(7) 0.0324(3) Uani 1 1 d . . . . .
H66A H 1.000513 0.814765 0.472975 0.039 Uiso 1 1 calc R U . . .
C67 C 0.81742(15) 0.81020(5) 0.42488(7) 0.0298(3) Uani 1 1 d . . . . .
H67A H 0.805517 0.841342 0.419022 0.036 Uiso 1 1 calc R U . . .
C68 C 0.71664(14) 0.78144(4) 0.40140(6) 0.0230(3) Uani 1 1 d . . . . .
C69 C 0.87774(14) 0.66881(5) 0.44713(7) 0.0274(3) Uani 1 1 d . . . . .
H69A H 0.834452 0.655571 0.407889 0.033 Uiso 1 1 calc R U . . .
C70 C 1.01855(17) 0.65573(6) 0.45806(10) 0.0463(4) Uani 1 1 d . . . . .
H70A H 1.057258 0.669262 0.427400 0.069 Uiso 1 1 calc R U . . .
H70B H 1.025679 0.623265 0.456240 0.069 Uiso 1 1 calc R U . . .
H70C H 1.063357 0.666233 0.497576 0.069 Uiso 1 1 calc R U . . .
C71 C 0.81592(18) 0.64786(5) 0.49452(7) 0.0369(4) Uani 1 1 d . . . . .
H71A H 0.723988 0.654592 0.485374 0.055 Uiso 1 1 calc R U . . .
H71B H 0.855852 0.660001 0.533846 0.055 Uiso 1 1 calc R U . . .
H71C H 0.828255 0.615534 0.494748 0.055 Uiso 1 1 calc R U . . .
C72 C 0.59739(14) 0.79996(4) 0.35963(7) 0.0264(3) Uani 1 1 d . . . . .
H72A H 0.529063 0.776654 0.354424 0.032 Uiso 1 1 calc R U . . .
C73 C 0.54594(19) 0.84173(6) 0.38369(8) 0.0442(4) Uani 1 1 d . . . . .
H73A H 0.534409 0.836101 0.424232 0.066 Uiso 1 1 calc R U . . .
H73B H 0.463355 0.849800 0.357804 0.066 Uiso 1 1 calc R U . . .
H73C H 0.606936 0.866193 0.384532 0.066 Uiso 1 1 calc R U . . .
C74 C 0.62533(19) 0.80952(7) 0.29840(8) 0.0431(4) Uani 1 1 d . . . . .
H74A H 0.650484 0.781876 0.281416 0.065 Uiso 1 1 calc R U . . .
H74B H 0.695175 0.831217 0.302635 0.065 Uiso 1 1 calc R U . . .
H74C H 0.548270 0.821590 0.271867 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N8 2.0300(11) . ?
Mg1 N2 2.0364(12) . ?
Mg1 N1 2.0452(12) . ?
Mg1 N7 2.0527(12) . ?
Mg1 C13 2.4497(13) . ?
Mg1 C50 2.4562(13) . ?
Mg2 N5 2.0327(12) . ?
Mg2 N11 2.0363(12) . ?
Mg2 N10 2.0368(12) . ?
Mg2 N4 2.0380(11) . ?
Mg2 C21 2.4407(14) . ?
Mg2 C58 2.4536(14) . ?
N1 C13 1.3509(17) . ?
N1 C1 1.4151(17) . ?
N2 C13 1.3355(18) . ?
N2 C18 1.4526(17) . ?
N3 C13 1.3698(17) . ?
N3 C14 1.4673(19) . ?
N3 C17 1.4760(18) . ?
N4 C58 1.3530(18) . ?
N4 C63 1.4113(16) . ?
N5 C58 1.3404(16) . ?
N5 C57 1.4480(17) . ?
N6 C58 1.3724(18) . ?
N6 C62 1.4687(17) . ?
N6 C59 1.4747(18) . ?
N7 C50 1.3550(17) . ?
N7 C38 1.4164(17) . ?
N8 C50 1.3394(17) . ?
N8 C55 1.4619(16) . ?
N9 C50 1.3655(17) . ?
N9 C51 1.4692(19) . ?
N9 C54 1.4731(19) . ?
N10 C21 1.3339(17) . ?
N10 C20 1.4594(16) . ?
N11 C21 1.3536(17) . ?
N11 C26 1.4134(17) . ?
N12 C21 1.3644(18) . ?
N12 C22 1.4668(19) . ?
N12 C25 1.4697(19) . ?
C1 C2 1.405(2) . ?
C1 C6 1.4118(19) . ?
C2 C3 1.393(2) . ?
C2 C7 1.5206(19) . ?
C3 C4 1.382(2) . ?
C4 C5 1.375(2) . ?
C5 C6 1.395(2) . ?
C6 C10 1.516(2) . ?
C7 C9 1.524(2) . ?
C7 C8 1.524(2) . ?
C10 C11 1.528(2) . ?
C10 C12 1.530(2) . ?
C14 C15 1.5243(19) . ?
C15 C16 1.523(2) . ?
C16 C17 1.529(2) . ?
C18 C19 1.5290(18) . ?
C19 C20 1.5227(19) . ?
C22 C23 1.522(2) . ?
C23 C24 1.510(3) . ?
C24 C25 1.523(2) . ?
C26 C27 1.403(2) . ?
C26 C31 1.4159(19) . ?
C27 C28 1.395(2) . ?
C27 C32 1.521(2) . ?
C28 C29 1.380(2) . ?
C29 C30 1.382(2) . ?
C30 C31 1.390(2) . ?
C31 C35 1.515(2) . ?
C32 C34 1.512(3) . ?
C32 C33 1.532(3) . ?
C35 C37 1.5269(19) . ?
C35 C36 1.529(2) . ?
C38 C43 1.412(2) . ?
C38 C39 1.413(2) . ?
C39 C40 1.401(2) . ?
C39 C44 1.513(2) . ?
C40 C41 1.382(2) . ?
C41 C42 1.375(2) . ?
C42 C43 1.395(2) . ?
C43 C47 1.517(2) . ?
C44 C46 1.528(2) . ?
C44 C45 1.531(2) . ?
C47 C49 1.522(3) . ?
C47 C48 1.527(3) . ?
C51 C52 1.523(2) . ?
C52 C53 1.514(3) . ?
C53 C54 1.528(2) . ?
C55 C56 1.5274(18) . ?
C56 C57 1.5298(17) . ?
C59 C60 1.524(2) . ?
C60 C61 1.517(2) . ?
C61 C62 1.521(2) . ?
C63 C68 1.4094(18) . ?
C63 C64 1.4183(19) . ?
C64 C65 1.390(2) . ?
C64 C69 1.5244(19) . ?
C65 C66 1.387(2) . ?
C66 C67 1.378(2) . ?
C67 C68 1.394(2) . ?
C68 C72 1.5220(19) . ?
C69 C70 1.523(2) . ?
C69 C71 1.528(2) . ?
C72 C73 1.522(2) . ?
C72 C74 1.527(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 Mg1 N2 140.77(5) . . ?
N8 Mg1 N1 130.39(5) . . ?
N2 Mg1 N1 66.48(5) . . ?
N8 Mg1 N7 66.47(4) . . ?
N2 Mg1 N7 128.99(5) . . ?
N1 Mg1 N7 138.19(5) . . ?
N8 Mg1 C13 149.15(5) . . ?
N2 Mg1 C13 33.03(5) . . ?
N1 Mg1 C13 33.47(4) . . ?
N7 Mg1 C13 144.36(5) . . ?
N8 Mg1 C50 33.04(4) . . ?
N2 Mg1 C50 145.84(5) . . ?
N1 Mg1 C50 147.65(5) . . ?
N7 Mg1 C50 33.48(4) . . ?
C13 Mg1 C50 177.72(5) . . ?
N5 Mg2 N11 126.77(5) . . ?
N5 Mg2 N10 139.75(5) . . ?
N11 Mg2 N10 66.77(4) . . ?
N5 Mg2 N4 66.56(4) . . ?
N11 Mg2 N4 135.69(5) . . ?
N10 Mg2 N4 134.79(5) . . ?
N5 Mg2 C21 143.52(5) . . ?
N11 Mg2 C21 33.68(4) . . ?
N10 Mg2 C21 33.13(4) . . ?
N4 Mg2 C21 149.46(5) . . ?
N5 Mg2 C58 33.11(4) . . ?
N11 Mg2 C58 141.26(5) . . ?
N10 Mg2 C58 151.92(5) . . ?
N4 Mg2 C58 33.46(4) . . ?
C21 Mg2 C58 174.38(5) . . ?
C13 N1 C1 127.14(11) . . ?
C13 N1 Mg1 89.93(8) . . ?
C1 N1 Mg1 134.70(8) . . ?
C13 N2 C18 122.83(11) . . ?
C13 N2 Mg1 90.74(8) . . ?
C18 N2 Mg1 140.07(9) . . ?
C13 N3 C14 123.71(11) . . ?
C13 N3 C17 123.51(12) . . ?
C14 N3 C17 111.55(11) . . ?
C58 N4 C63 128.05(11) . . ?
C58 N4 Mg2 90.38(8) . . ?
C63 N4 Mg2 134.71(9) . . ?
C58 N5 C57 123.63(11) . . ?
C58 N5 Mg2 90.97(8) . . ?
C57 N5 Mg2 139.57(9) . . ?
C58 N6 C62 123.72(12) . . ?
C58 N6 C59 123.60(11) . . ?
C62 N6 C59 111.20(11) . . ?
C50 N7 C38 129.40(11) . . ?
C50 N7 Mg1 89.83(8) . . ?
C38 N7 Mg1 133.56(9) . . ?
C50 N8 C55 126.18(11) . . ?
C50 N8 Mg1 91.24(8) . . ?
C55 N8 Mg1 133.24(8) . . ?
C50 N9 C51 123.93(12) . . ?
C50 N9 C54 122.96(12) . . ?
C51 N9 C54 111.39(11) . . ?
C21 N10 C20 124.90(11) . . ?
C21 N10 Mg2 90.31(8) . . ?
C20 N10 Mg2 134.20(9) . . ?
C21 N11 C26 124.59(11) . . ?
C21 N11 Mg2 89.78(8) . . ?
C26 N11 Mg2 136.54(9) . . ?
C21 N12 C22 124.47(12) . . ?
C21 N12 C25 123.46(12) . . ?
C22 N12 C25 111.70(12) . . ?
C2 C1 C6 119.70(13) . . ?
C2 C1 N1 117.57(12) . . ?
C6 C1 N1 122.24(13) . . ?
C3 C2 C1 119.49(13) . . ?
C3 C2 C7 119.55(13) . . ?
C1 C2 C7 120.93(12) . . ?
C4 C3 C2 121.11(15) . . ?
C5 C4 C3 119.18(14) . . ?
C4 C5 C6 122.08(14) . . ?
C5 C6 C1 118.42(14) . . ?
C5 C6 C10 119.14(13) . . ?
C1 C6 C10 122.41(13) . . ?
C2 C7 C9 111.91(13) . . ?
C2 C7 C8 110.40(12) . . ?
C9 C7 C8 110.73(13) . . ?
C6 C10 C11 111.79(14) . . ?
C6 C10 C12 111.15(14) . . ?
C11 C10 C12 110.40(14) . . ?
N2 C13 N1 112.78(11) . . ?
N2 C13 N3 123.84(12) . . ?
N1 C13 N3 123.34(12) . . ?
N2 C13 Mg1 56.22(7) . . ?
N1 C13 Mg1 56.60(7) . . ?
N3 C13 Mg1 179.87(12) . . ?
N3 C14 C15 102.68(12) . . ?
C14 C15 C16 102.58(12) . . ?
C15 C16 C17 104.20(12) . . ?
N3 C17 C16 103.60(12) . . ?
N2 C18 C19 110.78(11) . . ?
C20 C19 C18 116.72(11) . . ?
N10 C20 C19 107.23(11) . . ?
N10 C21 N11 113.02(11) . . ?
N10 C21 N12 124.67(12) . . ?
N11 C21 N12 122.28(12) . . ?
N10 C21 Mg2 56.57(7) . . ?
N11 C21 Mg2 56.54(7) . . ?
N12 C21 Mg2 175.59(10) . . ?
N12 C22 C23 102.65(13) . . ?
C24 C23 C22 102.73(14) . . ?
C23 C24 C25 102.35(14) . . ?
N12 C25 C24 102.26(14) . . ?
C27 C26 N11 121.99(12) . . ?
C27 C26 C31 120.08(12) . . ?
N11 C26 C31 117.73(12) . . ?
C28 C27 C26 118.64(13) . . ?
C28 C27 C32 118.64(13) . . ?
C26 C27 C32 122.62(12) . . ?
C29 C28 C27 121.68(14) . . ?
C28 C29 C30 119.34(14) . . ?
C29 C30 C31 121.39(14) . . ?
C30 C31 C26 118.86(13) . . ?
C30 C31 C35 121.65(13) . . ?
C26 C31 C35 119.47(12) . . ?
C34 C32 C27 112.14(14) . . ?
C34 C32 C33 109.57(15) . . ?
C27 C32 C33 110.85(14) . . ?
C31 C35 C37 113.83(13) . . ?
C31 C35 C36 111.23(12) . . ?
C37 C35 C36 109.59(13) . . ?
C43 C38 C39 119.56(12) . . ?
C43 C38 N7 117.16(13) . . ?
C39 C38 N7 122.75(13) . . ?
C40 C39 C38 118.63(14) . . ?
C40 C39 C44 119.87(13) . . ?
C38 C39 C44 121.37(12) . . ?
C41 C40 C39 121.55(14) . . ?
C42 C41 C40 119.54(14) . . ?
C41 C42 C43 121.26(15) . . ?
C42 C43 C38 119.38(14) . . ?
C42 C43 C47 119.28(14) . . ?
C38 C43 C47 121.32(13) . . ?
C39 C44 C46 111.12(12) . . ?
C39 C44 C45 112.55(12) . . ?
C46 C44 C45 110.23(13) . . ?
C43 C47 C49 111.77(16) . . ?
C43 C47 C48 112.01(14) . . ?
C49 C47 C48 110.36(16) . . ?
N8 C50 N7 112.31(11) . . ?
N8 C50 N9 124.20(12) . . ?
N7 C50 N9 123.43(12) . . ?
N8 C50 Mg1 55.72(6) . . ?
N7 C50 Mg1 56.69(7) . . ?
N9 C50 Mg1 174.74(10) . . ?
N9 C51 C52 102.63(13) . . ?
C53 C52 C51 102.48(13) . . ?
C52 C53 C54 103.35(13) . . ?
N9 C54 C53 103.24(12) . . ?
N8 C55 C56 106.85(10) . . ?
C55 C56 C57 116.47(11) . . ?
N5 C57 C56 109.96(11) . . ?
N5 C58 N4 112.07(12) . . ?
N5 C58 N6 123.31(12) . . ?
N4 C58 N6 124.56(11) . . ?
N5 C58 Mg2 55.93(7) . . ?
N4 C58 Mg2 56.16(7) . . ?
N6 C58 Mg2 178.68(10) . . ?
N6 C59 C60 103.67(12) . . ?
C61 C60 C59 103.18(12) . . ?
C60 C61 C62 102.65(13) . . ?
N6 C62 C61 102.23(12) . . ?
C68 C63 N4 123.14(12) . . ?
C68 C63 C64 119.91(12) . . ?
N4 C63 C64 116.40(11) . . ?
C65 C64 C63 118.72(13) . . ?
C65 C64 C69 121.56(13) . . ?
C63 C64 C69 119.67(12) . . ?
C66 C65 C64 121.30(14) . . ?
C67 C66 C65 119.53(13) . . ?
C66 C67 C68 121.58(13) . . ?
C67 C68 C63 118.66(13) . . ?
C67 C68 C72 119.07(12) . . ?
C63 C68 C72 121.98(12) . . ?
C70 C69 C64 113.60(13) . . ?
C70 C69 C71 110.10(14) . . ?
C64 C69 C71 112.08(13) . . ?
C68 C72 C73 113.11(12) . . ?
C68 C72 C74 109.99(13) . . ?
C73 C72 C74 109.79(13) . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.041

